LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 0 0) to (4.07611 2.35334 111.447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43481 4.70668 5.76448 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2558.2136 -2558.2136 344919.13 -27222.752 -27222.752 1089202.9 -2558.2136 0 100 -2597.7406 -2597.7406 1574.6476 2196.1778 5462.9763 -2935.2112 -2597.7406 0 200 -2597.9155 -2597.9155 830.67388 -284.82211 2446.0713 330.77245 -2597.9155 0 300 -2597.9914 -2597.9914 509.21269 983.92243 1436.3473 -892.63167 -2597.9914 0 400 -2597.9944 -2597.9944 -6.1495198 -73.160173 451.32723 -396.61562 -2597.9944 0 500 -2597.9962 -2597.9962 -105.94303 -298.58674 -73.677464 54.435126 -2597.9962 0 600 -2601.4303 -2601.4303 -63196.418 -177372.21 -45535.408 33318.362 -2601.4303 0 700 -2605.4865 -2605.4865 -10692.083 -10689.811 -16295.102 -5091.3344 -2605.4865 0 800 -2606.8514 -2606.8514 -1266.9875 624.05833 -3988.2889 -436.7318 -2606.8514 0 900 -2607.001 -2607.001 -6912.0182 -11693.801 -3801.8806 -5240.3728 -2607.001 0 1000 -2607.2622 -2607.2622 -924.72476 -103.37843 -1921.8338 -748.96202 -2607.2622 0 1100 -2607.3733 -2607.3733 1001.1077 2763.4422 -507.8091 747.68986 -2607.3733 0 1200 -2607.4065 -2607.4065 145.38114 -524.55931 1644.8481 -684.14535 -2607.4065 0 1300 -2607.4233 -2607.4233 -1391.3742 -2724.6656 -1413.0822 -36.374862 -2607.4233 0 1400 -2607.4335 -2607.4335 245.68492 -75.538714 497.72693 314.86655 -2607.4335 0 1500 -2607.4507 -2607.4507 -438.60041 -1046.0193 -325.25702 55.475127 -2607.4507 0 1600 -2607.451 -2607.451 -7.8879424 -1.5540798 9.2025824 -31.31233 -2607.451 0 1700 -2607.4513 -2607.4513 -187.26414 -181.91447 -381.27272 1.3947774 -2607.4513 0 1800 -2607.4514 -2607.4514 8.7357136 81.518026 -10.818911 -44.491974 -2607.4514 0 1900 -2607.4514 -2607.4514 -33.48349 -18.380146 -31.556934 -50.513391 -2607.4514 0 2000 -2607.4514 -2607.4514 -12.242846 0.11512889 -13.458286 -23.385382 -2607.4514 0 2100 -2607.4514 -2607.4514 -49.323375 -24.080202 -35.723689 -88.166235 -2607.4514 0 2200 -2607.4514 -2607.4514 -5.08049 -1.0100668 -13.101395 -1.1300085 -2607.4514 0 2300 -2607.4515 -2607.4515 1.0389406 3.0865609 -10.938225 10.968486 -2607.4515 0 2400 -2607.4515 -2607.4515 -0.6196519 0.9098416 -0.34111127 -2.427686 -2607.4515 0 2480 -2607.4515 -2607.4515 0.6355346 0.97014417 0.6354068 0.30105283 -2607.4515 0 Loop time of 8.76823 on 1 procs for 2480 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 = -2558.21364962 -2607.45145375 -2607.45145375 Force two-norm initial, final = 819.557 0.00119571 Force max component initial, final = 726.768 0.000648866 Final line search alpha, max atom move = 1 0.000648866 Iterations, force evaluations = 2480 4953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2772 | 5.2772 | 5.2772 | 0.0 | 60.19 Neigh | 2.2925 | 2.2925 | 2.2925 | 0.0 | 26.15 Comm | 0.44084 | 0.44084 | 0.44084 | 0.0 | 5.03 Output | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7568 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1293 Dangerous builds = 731 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480 -2557.9232 -2557.9232 343164.2 71573.529 -123140.73 1081059.8 -2557.9232 0 2500 -2595.1022 -2595.1022 -76734.001 -51695.422 -152427.6 -26078.98 -2595.1022 0 2600 -2597.0243 -2597.0243 -7873.0354 -3442.7107 -20276.121 99.725626 -2597.0243 0 2700 -2597.1587 -2597.1587 1075.5148 1784.494 736.31711 705.73326 -2597.1587 0 2800 -2602.9513 -2602.9513 35913.058 21692.742 16842.943 69203.488 -2602.9513 0 2900 -2605.2148 -2605.2148 1668.8136 1117.4827 2357.9385 1531.0196 -2605.2148 0 3000 -2607.2652 -2607.2652 -3184.8834 -2552.0337 -2849.8248 -4152.7916 -2607.2652 0 3100 -2607.6229 -2607.6229 853.23262 877.7048 -25.358212 1707.3513 -2607.6229 0 3200 -2607.9677 -2607.9677 3002.1251 -343.36235 7212.3086 2137.4292 -2607.9677 0 3300 -2608.0291 -2608.0291 386.40171 227.68019 393.02228 538.50267 -2608.0291 0 3400 -2608.0359 -2608.0359 -69.857069 -46.337483 -60.580186 -102.65354 -2608.0359 0 3500 -2608.0378 -2608.0378 137.30985 107.60184 476.09213 -171.76442 -2608.0378 0 3600 -2608.0389 -2608.0389 -244.8296 -270.21843 -116.65668 -347.61369 -2608.0389 0 3700 -2608.0397 -2608.0397 -65.139046 254.12173 -393.31533 -56.223535 -2608.0397 0 3800 -2608.04 -2608.04 77.084823 63.385845 340.25109 -172.38247 -2608.04 0 3900 -2608.0402 -2608.0402 5.3506618 20.439877 -9.8984511 5.5105595 -2608.0402 0 4000 -2608.0404 -2608.0404 -31.214688 -30.305073 -44.486814 -18.852177 -2608.0404 0 4100 -2608.0404 -2608.0404 -8.993549 9.2915532 -22.18481 -14.08739 -2608.0404 0 4200 -2608.0404 -2608.0404 0.19410691 2.6746775 -0.65681904 -1.4355378 -2608.0404 0 4300 -2608.0404 -2608.0404 2.5796824 -12.655012 22.174333 -1.7802736 -2608.0404 0 4400 -2608.0404 -2608.0404 7.0233812 6.904167 0.62762043 13.538356 -2608.0404 0 4417 -2608.0404 -2608.0404 -0.78774822 -1.0517601 -0.40124838 -0.91023615 -2608.0404 0 Loop time of 5.4277 on 1 procs for 1937 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 = -2557.92315188 -2608.04043678 -2608.04043678 Force two-norm initial, final = 817.496 0.00163687 Force max component initial, final = 721.434 0.000700223 Final line search alpha, max atom move = 1 0.000700223 Iterations, force evaluations = 1937 3869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4357 | 3.4357 | 3.4357 | 0.0 | 63.30 Neigh | 1.295 | 1.295 | 1.295 | 0.0 | 23.86 Comm | 0.25831 | 0.25831 | 0.25831 | 0.0 | 4.76 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4381 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 899 Dangerous builds = 504 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4417 -2608.0404 -2608.0404 -0.78774823 -1.0517601 -0.40124838 -0.91023616 -2608.0404 0 4500 -2608.0404 -2608.0404 -0.0071130808 -0.0073902776 -0.012860266 -0.0010886991 -2608.0404 0 4600 -2608.0404 -2608.0404 7.3003309e-05 8.1700622e-05 0.00010411953 3.3189774e-05 -2608.0404 0 4700 -2608.0404 -2608.0404 5.2847927e-06 4.7931198e-06 5.7603505e-06 5.3009077e-06 -2608.0404 0 4800 -2608.0404 -2608.0404 1.9182607e-07 2.9118225e-07 4.4900376e-07 -1.6470779e-07 -2608.0404 0 4804 -2608.0404 -2608.0404 -1.0681896e-07 8.5763548e-08 7.8947685e-08 -4.8516811e-07 -2608.0404 0 Loop time of 0.616815 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2608.04043678 -2608.04043678 -2608.04043678 Force two-norm initial, final = 0.00140707 3.49881e-10 Force max component initial, final = 0.000701795 3.23732e-10 Final line search alpha, max atom move = 1 3.23732e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52279 | 0.52279 | 0.52279 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023546 | 0.023546 | 0.023546 | 0.0 | 3.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.07 Other | | 0.06994 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4804 -2607.7513 -2607.7513 2129.463 -10793.164 11550.874 5630.6792 -2607.7513 0 4900 -2607.7575 -2607.7575 13.849663 -184.42766 364.83331 -138.85666 -2607.7575 0 5000 -2607.7575 -2607.7575 1.202769 3.515737 4.5029636 -4.4103937 -2607.7575 0 5100 -2607.7575 -2607.7575 -0.32907757 0.82902208 4.4805674 -6.2968222 -2607.7575 0 5200 -2607.7575 -2607.7575 -0.017567128 -0.09584 -0.052016854 0.09515547 -2607.7575 0 5290 -2607.7575 -2607.7575 -0.19696541 -0.2908114 -0.2047475 -0.095337346 -2607.7575 0 Loop time of 1.43238 on 1 procs for 486 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 = -2607.75125105 -2607.75754196 -2607.75754196 Force two-norm initial, final = 11.2826 0.000247244 Force max component initial, final = 7.70741 0.000194113 Final line search alpha, max atom move = 1 0.000194113 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 76.22 Neigh | 0.14834 | 0.14834 | 0.14834 | 0.0 | 10.36 Comm | 0.052877 | 0.052877 | 0.052877 | 0.0 | 3.69 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.017235 | 0.017235 | 0.017235 | 0.0 | 1.20 Other | | 0.122 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5290 -2607.0377 -2607.0377 5385.9119 -9522.9181 11653.315 14027.339 -2607.0377 0 5300 -2607.0577 -2607.0577 -2959.4791 -3824.0202 184.99389 -5239.411 -2607.0577 0 5400 -2607.065 -2607.065 -25.216086 -300.87893 281.85693 -56.626258 -2607.065 0 5500 -2607.0652 -2607.0652 -46.778992 -47.505083 4.9583017 -97.790196 -2607.0652 0 5600 -2607.0652 -2607.0652 2.6334624 -1.6653171 8.7073165 0.85838767 -2607.0652 0 5700 -2607.0652 -2607.0652 -2.5217284 -3.1802765 -1.2669563 -3.1179524 -2607.0652 0 5800 -2607.0652 -2607.0652 0.59737367 3.5473184 -1.9593859 0.20418849 -2607.0652 0 5900 -2607.0652 -2607.0652 -0.20026499 0.12362807 -1.0445148 0.32009178 -2607.0652 0 6000 -2607.0652 -2607.0652 0.058022048 0.076514515 0.001443557 0.096108072 -2607.0652 0 6100 -2607.0652 -2607.0652 -0.01629989 0.0032514407 -0.021610693 -0.030540417 -2607.0652 0 6200 -2607.0652 -2607.0652 -0.0062566037 -0.0061285118 -0.0074267747 -0.0052145245 -2607.0652 0 6300 -2607.0652 -2607.0652 -3.0743147e-06 -1.4219305e-07 -8.7402867e-05 7.8322116e-05 -2607.0652 0 6400 -2607.0652 -2607.0652 -3.3435033e-07 -5.8864982e-07 2.5112293e-07 -6.655241e-07 -2607.0652 0 6493 -2607.0652 -2607.0652 -1.1824487e-07 -6.7486594e-08 -1.2766048e-07 -1.5958753e-07 -2607.0652 0 Loop time of 3.15837 on 1 procs for 1203 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 = -2607.03771692 -2607.06516301 -2607.06516301 Force two-norm initial, final = 14.152 2.05492e-10 Force max component initial, final = 9.36046 1.06488e-10 Final line search alpha, max atom move = 1 1.06488e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5507 | 2.5507 | 2.5507 | 0.0 | 80.76 Neigh | 0.16992 | 0.16992 | 0.16992 | 0.0 | 5.38 Comm | 0.11422 | 0.11422 | 0.11422 | 0.0 | 3.62 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.04 Other | | 0.3219 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6493 -2606.1515 -2606.1515 7134.5638 -7719.9001 10853.297 18270.294 -2606.1515 0 6500 -2606.1815 -2606.1815 -2136.7368 -2546.9472 -2483.4269 -1379.8364 -2606.1815 0 6600 -2606.1945 -2606.1945 -316.0482 -195.6448 -770.09522 17.59544 -2606.1945 0 6700 -2606.1947 -2606.1947 14.531527 32.728415 12.040262 -1.174095 -2606.1947 0 6800 -2606.1947 -2606.1947 2.7871784 2.8856231 3.0362944 2.4396176 -2606.1947 0 6900 -2606.1947 -2606.1947 -0.087291764 -0.088327209 0.01175497 -0.18530305 -2606.1947 0 7000 -2606.1947 -2606.1947 0.087544548 0.09956462 0.035542066 0.12752696 -2606.1947 0 7100 -2606.1947 -2606.1947 -0.0006298305 0.014169961 -0.068038433 0.05197898 -2606.1947 0 7168 -2606.1947 -2606.1947 0.11647021 0.022825743 0.19234575 0.13423914 -2606.1947 0 Loop time of 1.51949 on 1 procs for 675 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 = -2606.15152733 -2606.19473108 -2606.19473108 Force two-norm initial, final = 15.7142 0.000168204 Force max component initial, final = 12.1938 0.000128385 Final line search alpha, max atom move = 1 0.000128385 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 70.15 Neigh | 0.2574 | 0.2574 | 0.2574 | 0.0 | 16.94 Comm | 0.078769 | 0.078769 | 0.078769 | 0.0 | 5.18 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.05 Other | | 0.1164 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 170 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 : 7168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7168 -2605.2801 -2605.2801 7153.941 -6371.065 9060.7289 18772.159 -2605.2801 0 7200 -2605.3206 -2605.3206 -351.69157 -436.20037 -416.90773 -201.96662 -2605.3206 0 7300 -2605.3235 -2605.3235 13.120235 21.00005 4.4953607 13.865293 -2605.3235 0 7400 -2605.3235 -2605.3235 -2.2581451 5.693947 2.1207217 -14.589104 -2605.3235 0 7500 -2605.3235 -2605.3235 -18.621383 -5.2775874 -29.12987 -21.456692 -2605.3235 0 7600 -2605.3235 -2605.3235 0.30032022 0.059718781 0.13205516 0.70918673 -2605.3235 0 7700 -2605.3235 -2605.3235 0.55405124 0.66673745 0.62661091 0.36880536 -2605.3235 0 7800 -2605.3235 -2605.3235 -0.46021429 -0.8101256 -0.63857898 0.06806173 -2605.3235 0 7900 -2605.3235 -2605.3235 0.012696548 0.055416481 0.024131178 -0.041458017 -2605.3235 0 8000 -2605.3235 -2605.3235 -2.3381186e-07 1.4707679e-05 -6.3132939e-06 -9.0958211e-06 -2605.3235 0 8082 -2605.3235 -2605.3235 -1.0014596e-05 -1.6237591e-05 -3.1338046e-06 -1.0672393e-05 -2605.3235 0 Loop time of 1.88408 on 1 procs for 914 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 = -2605.28006095 -2605.32347366 -2605.32347366 Force two-norm initial, final = 15.2051 1.3161e-08 Force max component initial, final = 12.5316 1.08436e-08 Final line search alpha, max atom move = 1 1.08436e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 78.23 Neigh | 0.16151 | 0.16151 | 0.16151 | 0.0 | 8.57 Comm | 0.066885 | 0.066885 | 0.066885 | 0.0 | 3.55 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.06 Other | | 0.1804 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 144 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 : 8082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8082 -2604.5282 -2604.5282 6369.8786 -4830.74 7653.0856 16287.29 -2604.5282 0 8100 -2604.5566 -2604.5566 -1254.9503 -9.082542 -2953.5874 -802.18096 -2604.5566 0 8200 -2604.5614 -2604.5614 35.604051 133.6579 -79.129471 52.283724 -2604.5614 0 8300 -2604.5614 -2604.5614 7.5469058 -4.4333044 13.152915 13.921107 -2604.5614 0 8400 -2604.5614 -2604.5614 -1.3932312 2.1340801 -4.0644553 -2.2493183 -2604.5614 0 8500 -2604.5614 -2604.5614 1.2993713 1.0985649 1.1695123 1.6300367 -2604.5614 0 8591 -2604.5614 -2604.5614 -0.32656613 -0.71230243 -0.099828363 -0.16756761 -2604.5614 0 Loop time of 1.41437 on 1 procs for 509 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 = -2604.52821828 -2604.56144651 -2604.56144651 Force two-norm initial, final = 13.0249 0.000498196 Force max component initial, final = 10.8753 0.000475759 Final line search alpha, max atom move = 1 0.000475759 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96913 | 0.96913 | 0.96913 | 0.0 | 68.52 Neigh | 0.2296 | 0.2296 | 0.2296 | 0.0 | 16.23 Comm | 0.088271 | 0.088271 | 0.088271 | 0.0 | 6.24 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.05 Other | | 0.1266 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 146 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 : 8591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8591 -2603.9544 -2603.9544 4658.5633 -3446.7621 5134.1399 12288.312 -2603.9544 0 8600 -2603.9685 -2603.9685 -2123.3581 -1426.2024 1766.6936 -6710.5656 -2603.9685 0 8700 -2603.9738 -2603.9738 -230.26729 -257.69547 -313.50924 -119.59717 -2603.9738 0 8800 -2603.9739 -2603.9739 0.025752615 -0.12096349 5.9553114 -5.7570901 -2603.9739 0 8900 -2603.9739 -2603.9739 -1.5436593 -5.5167629 -1.6380113 2.5237962 -2603.9739 0 9000 -2603.9739 -2603.9739 -1.8276628 -7.6143846 -1.7864008 3.9177971 -2603.9739 0 9100 -2603.9739 -2603.9739 0.10917316 0.11637507 0.10943171 0.10171269 -2603.9739 0 9200 -2603.9739 -2603.9739 -0.0019141442 -0.00042538505 -0.0017406552 -0.0035763924 -2603.9739 0 9300 -2603.9739 -2603.9739 1.2254383e-06 7.2047541e-06 1.4711351e-05 -1.823979e-05 -2603.9739 0 9356 -2603.9739 -2603.9739 -3.067694e-06 -4.5432477e-06 -1.849262e-06 -2.8105724e-06 -2603.9739 0 Loop time of 1.81613 on 1 procs for 765 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 = -2603.9544465 -2603.9738823 -2603.9738823 Force two-norm initial, final = 9.64788 3.95694e-09 Force max component initial, final = 8.20679 3.03487e-09 Final line search alpha, max atom move = 1 3.03487e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3574 | 1.3574 | 1.3574 | 0.0 | 74.74 Neigh | 0.20303 | 0.20303 | 0.20303 | 0.0 | 11.18 Comm | 0.070984 | 0.070984 | 0.070984 | 0.0 | 3.91 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.05 Other | | 0.1834 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 132 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 : 9356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9356 -2603.5895 -2603.5895 3042.4547 -1993.7793 3182.8191 7938.3244 -2603.5895 0 9400 -2603.5971 -2603.5971 -131.41215 0.59503765 -171.58049 -223.25099 -2603.5971 0 9500 -2603.5976 -2603.5976 -33.080033 -1.7777949 -56.222277 -41.240026 -2603.5976 0 9600 -2603.5976 -2603.5976 -4.7683256 -11.561334 2.7978169 -5.5414593 -2603.5976 0 9700 -2603.5976 -2603.5976 4.8833457 -0.38773396 11.694803 3.3429684 -2603.5976 0 9800 -2603.5976 -2603.5976 0.10984498 0.17355944 -0.027233019 0.18320852 -2603.5976 0 9900 -2603.5976 -2603.5976 0.085596461 0.090255494 -0.059099124 0.22563301 -2603.5976 0 10000 -2603.5976 -2603.5976 0.0067184371 -0.0064307639 0.0079106439 0.018675431 -2603.5976 0 10100 -2603.5976 -2603.5976 6.1265633e-06 5.7186672e-06 6.1751864e-06 6.4858365e-06 -2603.5976 0 10157 -2603.5976 -2603.5976 -1.8706473e-06 -2.2342117e-06 -1.3309262e-06 -2.0468042e-06 -2603.5976 0 Loop time of 1.83063 on 1 procs for 801 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 = -2603.58946894 -2603.59757224 -2603.59757224 Force two-norm initial, final = 6.16075 2.27649e-09 Force max component initial, final = 5.30246 1.49256e-09 Final line search alpha, max atom move = 1 1.49256e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3924 | 1.3924 | 1.3924 | 0.0 | 76.06 Neigh | 0.15708 | 0.15708 | 0.15708 | 0.0 | 8.58 Comm | 0.068716 | 0.068716 | 0.068716 | 0.0 | 3.75 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.05 Other | | 0.2112 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10157 -2603.4474 -2603.4474 1057.6276 -1046.9878 1170.199 3049.6717 -2603.4474 0 10200 -2603.4486 -2603.4486 20.040655 -142.45066 -26.239786 228.81241 -2603.4486 0 10300 -2603.4487 -2603.4487 1.0745639 0.53001136 1.3435253 1.350155 -2603.4487 0 10400 -2603.4487 -2603.4487 -0.027971747 0.41853811 0.082958316 -0.58541166 -2603.4487 0 10493 -2603.4487 -2603.4487 0.32723653 0.5510117 0.17932726 0.25137061 -2603.4487 0 Loop time of 0.836204 on 1 procs for 336 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 = -2603.44744434 -2603.4487088 -2603.4487088 Force two-norm initial, final = 2.40956 0.000431342 Force max component initial, final = 2.03726 0.00036811 Final line search alpha, max atom move = 1 0.00036811 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61716 | 0.61716 | 0.61716 | 0.0 | 73.80 Neigh | 0.10737 | 0.10737 | 0.10737 | 0.0 | 12.84 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 3.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.04 Other | | 0.08615 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10493 -2603.5327 -2603.5327 -622.48676 420.25087 -634.95366 -1652.7575 -2603.5327 0 10500 -2603.5329 -2603.5329 43.134474 -85.23597 76.957693 137.6817 -2603.5329 0 10600 -2603.533 -2603.533 6.4572631 35.126821 28.914558 -44.66959 -2603.533 0 10700 -2603.533 -2603.533 0.83908272 3.3360251 -2.125994 1.3072171 -2603.533 0 10800 -2603.533 -2603.533 0.5127127 0.27823322 0.60219276 0.65771212 -2603.533 0 10900 -2603.533 -2603.533 -0.13396192 -0.85102225 -0.58823487 1.0373714 -2603.533 0 11000 -2603.533 -2603.533 -0.017202465 -0.027250063 -0.0060456069 -0.018311726 -2603.533 0 11100 -2603.533 -2603.533 -0.00074761629 0.0018725554 -0.0025304676 -0.0015849367 -2603.533 0 11200 -2603.533 -2603.533 -6.8931952e-06 -8.0846285e-06 -3.640309e-06 -8.9546481e-06 -2603.533 0 11274 -2603.533 -2603.533 3.7912029e-08 1.2761396e-08 9.8413247e-09 9.1133365e-08 -2603.533 0 Loop time of 1.45079 on 1 procs for 781 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 = -2603.53268637 -2603.533039 -2603.533039 Force two-norm initial, final = 1.27487 7.69827e-11 Force max component initial, final = 1.10413 6.08819e-11 Final line search alpha, max atom move = 1 6.08819e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 80.01 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 7.13 Comm | 0.052625 | 0.052625 | 0.052625 | 0.0 | 3.63 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1328 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11274 -2603.8411 -2603.8411 -2358.4689 1633.1332 -2456.1981 -6252.3419 -2603.8411 0 11300 -2603.846 -2603.846 -97.11362 185.70889 -342.54176 -134.508 -2603.846 0 11400 -2603.8464 -2603.8464 -8.7641576 -31.402302 13.880771 -8.7709417 -2603.8464 0 11500 -2603.8464 -2603.8464 -35.473774 -40.394596 -16.773921 -49.252806 -2603.8464 0 11600 -2603.8464 -2603.8464 1.096349 1.6270916 0.96286821 0.69908724 -2603.8464 0 11700 -2603.8464 -2603.8464 -0.13930221 -0.0081610873 -0.65948168 0.24973612 -2603.8464 0 11800 -2603.8464 -2603.8464 -0.0017742848 -0.00071966964 -0.00015004194 -0.0044531428 -2603.8464 0 11900 -2603.8464 -2603.8464 0.0027183341 0.0028622374 0.0035613372 0.0017314276 -2603.8464 0 12000 -2603.8464 -2603.8464 2.3191549e-07 -3.5316568e-06 3.9651773e-06 2.6222593e-07 -2603.8464 0 12092 -2603.8464 -2603.8464 -1.1116377e-07 -1.6068978e-07 -2.8426999e-07 1.1146845e-07 -2603.8464 0 Loop time of 1.52852 on 1 procs for 818 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 = -2603.84112428 -2603.84640817 -2603.84640817 Force two-norm initial, final = 4.84825 4.43995e-10 Force max component initial, final = 4.17679 1.89888e-10 Final line search alpha, max atom move = 1 1.89888e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 78.41 Neigh | 0.087094 | 0.087094 | 0.087094 | 0.0 | 5.70 Comm | 0.074845 | 0.074845 | 0.074845 | 0.0 | 4.90 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.06 Other | | 0.1668 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12092 -2604.3646 -2604.3646 -3831.4884 3172.5684 -4246.2566 -10420.777 -2604.3646 0 12100 -2604.3751 -2604.3751 2125.637 3505.8825 3464.1266 -593.09814 -2604.3751 0 12200 -2604.3795 -2604.3795 -65.218734 -69.92083 -71.529038 -54.206333 -2604.3795 0 12300 -2604.3795 -2604.3795 0.59722994 -4.2605752 10.440199 -4.3879336 -2604.3795 0 12400 -2604.3795 -2604.3795 2.6492129 2.8433451 4.8225677 0.28172607 -2604.3795 0 12500 -2604.3795 -2604.3795 0.5189874 3.0214785 0.94146173 -2.405978 -2604.3795 0 12600 -2604.3795 -2604.3795 0.073456141 -0.37205459 0.14633223 0.44609078 -2604.3795 0 12700 -2604.3795 -2604.3795 -0.043588828 -0.030744845 -0.033835108 -0.06618653 -2604.3795 0 12800 -2604.3795 -2604.3795 -0.00093259768 -0.020273375 0.0088452885 0.0086302931 -2604.3795 0 12810 -2604.3795 -2604.3795 0.13137932 0.14147766 0.10559487 0.14706544 -2604.3795 0 Loop time of 1.69627 on 1 procs for 718 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 = -2604.36463638 -2604.37953199 -2604.37953199 Force two-norm initial, final = 8.19244 0.000154456 Force max component initial, final = 6.96083 9.8239e-05 Final line search alpha, max atom move = 1 9.8239e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 76.35 Neigh | 0.15579 | 0.15579 | 0.15579 | 0.0 | 9.18 Comm | 0.088808 | 0.088808 | 0.088808 | 0.0 | 5.24 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.05 Other | | 0.1555 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12810 -2605.0742 -2605.0742 -5288.4891 4110.6644 -6000.5644 -13975.567 -2605.0742 0 12900 -2605.101 -2605.101 667.6665 2568.9059 748.28287 -1314.1893 -2605.101 0 13000 -2605.1015 -2605.1015 -0.65234423 0.10158961 -0.0092692256 -2.0493531 -2605.1015 0 13100 -2605.1015 -2605.1015 -2.6394462 25.035521 -36.81151 3.8576499 -2605.1015 0 13200 -2605.1015 -2605.1015 0.29313561 0.56004001 0.75063476 -0.43126793 -2605.1015 0 13300 -2605.1015 -2605.1015 -0.001740167 0.0021207134 0.00015939574 -0.00750061 -2605.1015 0 13400 -2605.1015 -2605.1015 -0.00057891466 0.00049133153 -0.002097393 -0.0001306825 -2605.1015 0 13500 -2605.1015 -2605.1015 3.4335841e-08 -4.3325886e-07 -1.7032527e-06 2.2395191e-06 -2605.1015 0 13531 -2605.1015 -2605.1015 5.1033474e-07 -3.8719181e-07 4.8500848e-07 1.4331876e-06 -2605.1015 0 Loop time of 1.92715 on 1 procs for 721 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 = -2605.07419748 -2605.10145959 -2605.10145959 Force two-norm initial, final = 11.0362 1.83914e-09 Force max component initial, final = 9.33408 9.5724e-10 Final line search alpha, max atom move = 1 9.5724e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3422 | 1.3422 | 1.3422 | 0.0 | 69.65 Neigh | 0.27408 | 0.27408 | 0.27408 | 0.0 | 14.22 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 5.59 Output | 0.01666 | 0.01666 | 0.01666 | 0.0 | 0.86 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.04 Other | | 0.1857 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 135 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 : 13531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13531 -2605.9183 -2605.9183 -6185.65 5464.7532 -7686.7918 -16334.911 -2605.9183 0 13600 -2605.956 -2605.956 109.8608 -70.109109 30.809093 368.88241 -2605.956 0 13700 -2605.9563 -2605.9563 -20.866016 -3.5096244 -19.466818 -39.621607 -2605.9563 0 13800 -2605.9564 -2605.9564 -11.753238 -11.786568 -6.8882341 -16.584911 -2605.9564 0 13900 -2605.9564 -2605.9564 0.8405188 0.93957814 -0.38207477 1.964053 -2605.9564 0 14000 -2605.9564 -2605.9564 0.70000469 0.13161418 1.2064613 0.76193859 -2605.9564 0 14100 -2605.9564 -2605.9564 0.084305123 -0.31375062 0.3357086 0.23095738 -2605.9564 0 14200 -2605.9564 -2605.9564 0.04624017 0.088168601 -0.059178024 0.10972993 -2605.9564 0 14300 -2605.9564 -2605.9564 -0.02353996 0.0084207415 -0.042971415 -0.036069205 -2605.9564 0 14400 -2605.9564 -2605.9564 -1.6371169e-05 -0.00017164612 7.5395941e-05 4.7136676e-05 -2605.9564 0 14500 -2605.9564 -2605.9564 2.6286547e-06 1.0455936e-05 -1.9025482e-06 -6.6742389e-07 -2605.9564 0 14600 -2605.9564 -2605.9564 -2.1448659e-07 -9.8755747e-07 -7.134901e-08 4.154467e-07 -2605.9564 0 14690 -2605.9564 -2605.9564 -5.2977167e-08 2.5706906e-08 -1.0891415e-07 -7.5724256e-08 -2605.9564 0 Loop time of 2.59629 on 1 procs for 1159 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 = -2605.91828788 -2605.956354 -2605.956354 Force two-norm initial, final = 13.1895 1.17986e-10 Force max component initial, final = 10.9078 7.27187e-11 Final line search alpha, max atom move = 1 7.27187e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9908 | 1.9908 | 1.9908 | 0.0 | 76.68 Neigh | 0.21899 | 0.21899 | 0.21899 | 0.0 | 8.43 Comm | 0.088284 | 0.088284 | 0.088284 | 0.0 | 3.40 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.05 Other | | 0.2966 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 166 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 : 14690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14690 -2606.8076 -2606.8076 -6644.4236 6791.9766 -9240.8438 -17484.404 -2606.8076 0 14700 -2606.8382 -2606.8382 -5162.099 614.58542 -15509.941 -590.9412 -2606.8382 0 14800 -2606.8496 -2606.8496 60.041984 231.36572 -842.96287 791.72311 -2606.8496 0 14900 -2606.8498 -2606.8498 -6.4135576 -9.3753135 -11.299199 1.4338395 -2606.8498 0 15000 -2606.8498 -2606.8498 2.2054681 96.471028 -74.564163 -15.29046 -2606.8498 0 15100 -2606.8498 -2606.8498 2.7460723 1.1977441 3.395671 3.6448019 -2606.8498 0 15200 -2606.8498 -2606.8498 -1.1718903 2.1904266 -5.9098082 0.20371063 -2606.8498 0 15300 -2606.8498 -2606.8498 0.007592414 0.12877152 0.31685685 -0.42285113 -2606.8498 0 15302 -2606.8498 -2606.8498 -0.41747989 -0.33642352 -0.87737568 -0.038640468 -2606.8498 0 Loop time of 2.05929 on 1 procs for 612 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 = -2606.80759969 -2606.84984382 -2606.84984382 Force two-norm initial, final = 14.5435 0.000647365 Force max component initial, final = 11.6729 0.000585689 Final line search alpha, max atom move = 1 0.000585689 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 63.45 Neigh | 0.48516 | 0.48516 | 0.48516 | 0.0 | 23.56 Comm | 0.066192 | 0.066192 | 0.066192 | 0.0 | 3.21 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.2002 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62829 ave 62829 max 62829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62829 Ave neighs/atom = 541.629 Neighbor list builds = 200 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 : 15302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15302 -2607.593 -2607.593 -5593.7803 8340.8046 -10502.242 -14619.904 -2607.593 0 15400 -2607.6249 -2607.6249 31.026442 38.911162 54.438261 -0.27009648 -2607.6249 0 15500 -2607.625 -2607.625 14.908049 25.249721 20.198959 -0.72453248 -2607.625 0 15600 -2607.625 -2607.625 12.997206 -12.431236 17.053261 34.369595 -2607.625 0 15700 -2607.625 -2607.625 -0.010466748 -0.53403761 1.0266236 -0.5239862 -2607.625 0 15800 -2607.625 -2607.625 0.22801096 0.011633091 0.30913625 0.36326354 -2607.625 0 15862 -2607.625 -2607.625 0.095867896 -0.0083852428 0.022058534 0.2739304 -2607.625 0 Loop time of 1.66353 on 1 procs for 560 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 = -2607.59299108 -2607.62496562 -2607.62496562 Force two-norm initial, final = 13.7099 0.000260881 Force max component initial, final = 9.7583 0.000182849 Final line search alpha, max atom move = 1 0.000182849 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 70.59 Neigh | 0.28587 | 0.28587 | 0.28587 | 0.0 | 17.18 Comm | 0.055299 | 0.055299 | 0.055299 | 0.0 | 3.32 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.1471 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 174 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 : 15862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15862 -2608.0544 -2608.0544 -3168.5493 10026.978 -11140.592 -8392.0337 -2608.0544 0 15900 -2608.0656 -2608.0656 434.07751 117.57357 942.22256 242.43638 -2608.0656 0 16000 -2608.0663 -2608.0663 -15.079867 10.000515 -39.45685 -15.783265 -2608.0663 0 16100 -2608.0663 -2608.0663 -11.339896 9.7671931 -18.995673 -24.791207 -2608.0663 0 16200 -2608.0663 -2608.0663 -0.16029652 -1.1792166 0.14116944 0.55715764 -2608.0663 0 16299 -2608.0663 -2608.0663 0.16556867 0.19232676 0.078849243 0.22553 -2608.0663 0 Loop time of 1.17466 on 1 procs for 437 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 = -2608.05443754 -2608.06630157 -2608.06630157 Force two-norm initial, final = 11.6455 0.000287078 Force max component initial, final = 7.43459 0.000150511 Final line search alpha, max atom move = 1 0.000150511 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73312 | 0.73312 | 0.73312 | 0.0 | 62.41 Neigh | 0.2099 | 0.2099 | 0.2099 | 0.0 | 17.87 Comm | 0.063022 | 0.063022 | 0.063022 | 0.0 | 5.37 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.1679 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 130 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 : 16299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16299 -2607.9402 -2607.9402 924.09053 11251.066 -10949.934 2471.1397 -2607.9402 0 16300 -2607.9423 -2607.9423 -1147.4383 -325.65552 -1644.9111 -1471.7483 -2607.9423 0 16400 -2607.9431 -2607.9431 2.8700282 -51.532767 -43.926682 104.06953 -2607.9431 0 16500 -2607.9431 -2607.9431 -10.92372 -12.842269 -1.7950265 -18.133864 -2607.9431 0 16600 -2607.9431 -2607.9431 0.54088281 2.1375789 -0.63882123 0.12389077 -2607.9431 0 16679 -2607.9431 -2607.9431 -0.022928174 -0.93589485 0.49501905 0.37209127 -2607.9431 0 Loop time of 0.99054 on 1 procs for 380 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 = -2607.94023224 -2607.94307982 -2607.94307982 Force two-norm initial, final = 10.6224 0.00076484 Force max component initial, final = 7.50754 0.000624349 Final line search alpha, max atom move = 1 0.000624349 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70078 | 0.70078 | 0.70078 | 0.0 | 70.75 Neigh | 0.15242 | 0.15242 | 0.15242 | 0.0 | 15.39 Comm | 0.044399 | 0.044399 | 0.044399 | 0.0 | 4.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.09227 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16679 -2607.0701 -2607.0701 6374.3433 11665.677 -9748.7464 17206.099 -2607.0701 0 16700 -2607.1056 -2607.1056 2105.9882 4328.1915 -996.10807 2985.8812 -2607.1056 0 16800 -2607.1102 -2607.1102 -114.06915 -84.734698 -66.190208 -191.28253 -2607.1102 0 16900 -2607.1103 -2607.1103 -52.938228 -147.23278 31.540341 -43.122249 -2607.1103 0 17000 -2607.1103 -2607.1103 10.307533 17.092072 0.43189003 13.398638 -2607.1103 0 17078 -2607.1103 -2607.1103 0.13081394 -0.46913745 -0.6216475 1.4832268 -2607.1103 0 Loop time of 1.14024 on 1 procs for 399 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.07010436 -2607.11034194 -2607.11034194 Force two-norm initial, final = 15.8909 0.00126093 Force max component initial, final = 11.4815 0.000989678 Final line search alpha, max atom move = 1 0.000989678 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73825 | 0.73825 | 0.73825 | 0.0 | 64.75 Neigh | 0.22267 | 0.22267 | 0.22267 | 0.0 | 19.53 Comm | 0.048593 | 0.048593 | 0.048593 | 0.0 | 4.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.1301 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 166 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 : 17078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17078 -2605.4687 -2605.4687 12056.935 10960.855 -7706.6359 32916.585 -2605.4687 0 17100 -2605.5864 -2605.5864 -455.67913 2353.8282 -5003.9277 1283.0622 -2605.5864 0 17200 -2605.6019 -2605.6019 547.37446 1107.0529 -854.72333 1389.7939 -2605.6019 0 17300 -2605.6022 -2605.6022 -15.035811 22.07742 -87.882018 20.697167 -2605.6022 0 17400 -2605.6022 -2605.6022 23.441608 14.992192 19.135827 36.196803 -2605.6022 0 17500 -2605.6022 -2605.6022 10.0114 17.238641 -1.9212596 14.716818 -2605.6022 0 17600 -2605.6022 -2605.6022 0.75753361 0.046644164 0.61832512 1.6076315 -2605.6022 0 17700 -2605.6022 -2605.6022 0.088524591 -0.043275158 0.30299328 0.0058556464 -2605.6022 0 17772 -2605.6022 -2605.6022 0.036925551 0.083223579 0.017009109 0.010543964 -2605.6022 0 Loop time of 1.47581 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.46867201 -2605.60219069 -2605.60219069 Force two-norm initial, final = 25.0368 9.53432e-05 Force max component initial, final = 21.9693 5.55615e-05 Final line search alpha, max atom move = 1 5.55615e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97144 | 0.97144 | 0.97144 | 0.0 | 65.82 Neigh | 0.30878 | 0.30878 | 0.30878 | 0.0 | 20.92 Comm | 0.064141 | 0.064141 | 0.064141 | 0.0 | 4.35 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.1303 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 244 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 : 17772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17772 -2603.375 -2603.375 16597.939 8904.6016 -5479.6161 46368.832 -2603.375 0 17800 -2603.5995 -2603.5995 -1101.4487 -208.43847 -2380.5948 -715.31282 -2603.5995 0 17900 -2603.6176 -2603.6176 -117.06524 -156.13618 -112.21171 -82.847841 -2603.6176 0 18000 -2603.6178 -2603.6178 -2.6849198 -8.0885127 -12.038972 12.072726 -2603.6178 0 18100 -2603.6178 -2603.6178 10.035356 2.4118438 13.521325 14.172898 -2603.6178 0 18200 -2603.6178 -2603.6178 2.8758135 5.6278786 3.5405043 -0.54094247 -2603.6178 0 18300 -2603.6178 -2603.6178 0.0015474572 0.021309981 0.030497179 -0.047164788 -2603.6178 0 18400 -2603.6178 -2603.6178 0.00066389042 0.001547481 0.0028084355 -0.0023642452 -2603.6178 0 18500 -2603.6178 -2603.6178 -1.3143422e-05 -1.085529e-05 -1.3890328e-05 -1.4684647e-05 -2603.6178 0 18541 -2603.6178 -2603.6178 -1.0668567e-07 7.9054687e-07 6.4845728e-07 -1.7590612e-06 -2603.6178 0 Loop time of 1.40312 on 1 procs for 769 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 = -2603.37504653 -2603.61780129 -2603.61780129 Force two-norm initial, final = 33.5943 2.98329e-09 Force max component initial, final = 30.9589 1.17431e-09 Final line search alpha, max atom move = 1 1.17431e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 73.17 Neigh | 0.18288 | 0.18288 | 0.18288 | 0.0 | 13.03 Comm | 0.05847 | 0.05847 | 0.05847 | 0.0 | 4.17 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.07 Other | | 0.134 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 159 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 : 18541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18541 -2601.0987 -2601.0987 18647.294 6155.4252 -3585.8434 53372.301 -2601.0987 0 18600 -2601.4045 -2601.4045 -758.45625 -3600.132 420.5594 904.20387 -2601.4045 0 18700 -2601.4103 -2601.4103 -202.93499 -530.33791 203.42495 -281.89202 -2601.4103 0 18800 -2601.4103 -2601.4103 9.4042746 -15.491551 14.592097 29.112278 -2601.4103 0 18900 -2601.4104 -2601.4104 -13.310136 9.003649 -24.692849 -24.241209 -2601.4104 0 19000 -2601.4104 -2601.4104 0.55965595 -3.7639621 2.3813577 3.0615723 -2601.4104 0 19100 -2601.4104 -2601.4104 1.6791821 0.92342516 2.9636722 1.150449 -2601.4104 0 19150 -2601.4104 -2601.4104 -0.25943063 -1.4200018 0.19509982 0.44661003 -2601.4104 0 Loop time of 1.29911 on 1 procs for 609 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 = -2601.09867102 -2601.41035821 -2601.41035821 Force two-norm initial, final = 38.1261 0.0011713 Force max component initial, final = 35.6532 0.000949242 Final line search alpha, max atom move = 1 0.000949242 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86203 | 0.86203 | 0.86203 | 0.0 | 66.36 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 20.11 Comm | 0.056338 | 0.056338 | 0.056338 | 0.0 | 4.34 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.06 Other | | 0.1186 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 206 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 : 19150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19150 -2598.8657 -2598.8657 19241.15 3805.2551 -2100.3525 56018.548 -2598.8657 0 19200 -2599.1843 -2599.1843 891.13799 803.69806 678.24092 1191.475 -2599.1843 0 19300 -2599.1949 -2599.1949 -98.188443 87.488349 -270.12129 -111.93239 -2599.1949 0 19400 -2599.1953 -2599.1953 -88.178928 -315.55951 90.637342 -39.614616 -2599.1953 0 19500 -2599.1953 -2599.1953 -17.528015 -39.365293 15.722026 -28.940779 -2599.1953 0 19600 -2599.1953 -2599.1953 2.1122834 1.4079691 2.6710602 2.257821 -2599.1953 0 19700 -2599.1953 -2599.1953 1.3395668 1.0873403 0.89577119 2.0355889 -2599.1953 0 19800 -2599.1953 -2599.1953 1.478465 0.89446197 2.019821 1.521112 -2599.1953 0 19900 -2599.1953 -2599.1953 1.0126817 0.99246433 -0.97085 3.0164309 -2599.1953 0 20000 -2599.1953 -2599.1953 -0.13501061 -0.25785549 -0.24841944 0.10124311 -2599.1953 0 20100 -2599.1953 -2599.1953 0.17701892 0.22133683 0.14879491 0.16092503 -2599.1953 0 20200 -2599.1953 -2599.1953 -0.06879069 -0.066790767 0.074477991 -0.2140593 -2599.1953 0 20213 -2599.1953 -2599.1953 0.15576636 0.16115482 0.16425101 0.14189324 -2599.1953 0 Loop time of 1.98074 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 = -2598.86570832 -2599.19532539 -2599.19532539 Force two-norm initial, final = 39.7373 0.00018289 Force max component initial, final = 37.4435 0.000109854 Final line search alpha, max atom move = 1 0.000109854 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4129 | 1.4129 | 1.4129 | 0.0 | 71.33 Neigh | 0.29998 | 0.29998 | 0.29998 | 0.0 | 15.14 Comm | 0.0831 | 0.0831 | 0.0831 | 0.0 | 4.20 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.06 Other | | 0.1833 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 262 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 : 20213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20213 -2596.8026 -2596.8026 17992.634 1099.3911 -1181.8397 54060.352 -2596.8026 0 20300 -2597.1055 -2597.1055 -104.93986 -77.383948 -52.417994 -185.01765 -2597.1055 0 20400 -2597.1065 -2597.1065 -173.0279 -39.236998 -448.88091 -30.96579 -2597.1065 0 20500 -2597.1065 -2597.1065 -5.7647916 -25.931786 15.853738 -7.2163277 -2597.1065 0 20600 -2597.1065 -2597.1065 -28.243707 -26.57068 -5.9396701 -52.22077 -2597.1065 0 20700 -2597.1065 -2597.1065 -0.90193965 1.3819834 -2.9135091 -1.1742932 -2597.1065 0 20800 -2597.1065 -2597.1065 -0.46746388 -0.3358349 -0.96946516 -0.097091578 -2597.1065 0 20900 -2597.1065 -2597.1065 -0.35988751 -0.40944673 -0.41156374 -0.25865206 -2597.1065 0 20961 -2597.1065 -2597.1065 0.051520653 -0.015983151 0.00051339795 0.17003171 -2597.1065 0 Loop time of 1.3963 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.80263509 -2597.10652486 -2597.10652486 Force two-norm initial, final = 38.2392 0.000115568 Force max component initial, final = 36.1578 0.000113717 Final line search alpha, max atom move = 1 0.000113717 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95267 | 0.95267 | 0.95267 | 0.0 | 68.23 Neigh | 0.2629 | 0.2629 | 0.2629 | 0.0 | 18.83 Comm | 0.059262 | 0.059262 | 0.059262 | 0.0 | 4.24 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1205 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 242 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 : 20961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20961 -2594.9581 -2594.9581 16491.025 -199.75391 -586.08538 50258.915 -2594.9581 0 21000 -2595.2027 -2595.2027 -4011.4923 -6123.4652 -40.192905 -5870.8186 -2595.2027 0 21100 -2595.2177 -2595.2177 -255.62512 -119.7073 -170.53998 -476.62807 -2595.2177 0 21200 -2595.2178 -2595.2178 9.9228254 82.822841 -58.171923 5.1175584 -2595.2178 0 21300 -2595.2179 -2595.2179 6.3898803 0.21022846 12.734644 6.2247684 -2595.2179 0 21400 -2595.2179 -2595.2179 -8.4741051 2.1980554 -1.7610305 -25.85934 -2595.2179 0 21500 -2595.2179 -2595.2179 -0.49686185 0.10566972 -1.3401171 -0.25613819 -2595.2179 0 21600 -2595.2179 -2595.2179 0.16228239 0.37320932 0.23046542 -0.11682757 -2595.2179 0 21700 -2595.2179 -2595.2179 0.00020455994 -0.0077666523 0.00013771275 0.0082426194 -2595.2179 0 21800 -2595.2179 -2595.2179 -2.581183e-06 -2.0813134e-05 -5.4784532e-05 6.7854117e-05 -2595.2179 0 21850 -2595.2179 -2595.2179 -2.498829e-07 -1.0162688e-06 -2.4463421e-07 5.112543e-07 -2595.2179 0 Loop time of 1.91101 on 1 procs for 889 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 = -2594.95806568 -2595.21786887 -2595.21786887 Force two-norm initial, final = 35.4902 7.83622e-10 Force max component initial, final = 33.6364 6.80629e-10 Final line search alpha, max atom move = 1 6.80629e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 72.44 Neigh | 0.26492 | 0.26492 | 0.26492 | 0.0 | 13.86 Comm | 0.0881 | 0.0881 | 0.0881 | 0.0 | 4.61 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.06 Other | | 0.1723 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 214 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 : 21850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21850 -2593.3526 -2593.3526 14675.444 -1087.1732 -238.89229 45352.397 -2593.3526 0 21900 -2593.5529 -2593.5529 5681.8872 1771.7887 6950.6569 8323.216 -2593.5529 0 22000 -2593.5613 -2593.5613 37.017788 67.692369 -0.74511714 44.106112 -2593.5613 0 22100 -2593.5614 -2593.5614 -8.3362917 -24.105272 -9.6291796 8.7255762 -2593.5614 0 22200 -2593.5614 -2593.5614 -0.72006753 -1.8713687 -0.44341593 0.15458207 -2593.5614 0 22300 -2593.5614 -2593.5614 0.19064416 -0.031323582 -0.027912911 0.63116897 -2593.5614 0 22400 -2593.5614 -2593.5614 0.070329793 -0.038048046 0.42644729 -0.17740986 -2593.5614 0 22500 -2593.5614 -2593.5614 0.056428479 -0.18507561 -0.079094291 0.43345533 -2593.5614 0 22556 -2593.5614 -2593.5614 0.72508462 0.60758411 0.74618856 0.82148119 -2593.5614 0 Loop time of 1.37946 on 1 procs for 706 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 = -2593.35260412 -2593.56143872 -2593.56143872 Force two-norm initial, final = 31.9767 0.00085843 Force max component initial, final = 30.3711 0.000550112 Final line search alpha, max atom move = 1 0.000550112 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9605 | 0.9605 | 0.9605 | 0.0 | 69.63 Neigh | 0.23034 | 0.23034 | 0.23034 | 0.0 | 16.70 Comm | 0.064703 | 0.064703 | 0.064703 | 0.0 | 4.69 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.1229 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 179 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 : 22556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22556 -2591.9841 -2591.9841 12572.112 -1540.2294 -44.729911 39301.295 -2591.9841 0 22600 -2592.1357 -2592.1357 -1875.8129 -1587.4193 -813.90138 -3226.118 -2592.1357 0 22700 -2592.1426 -2592.1426 -26.517946 -135.94247 -141.89589 198.28452 -2592.1426 0 22800 -2592.1426 -2592.1426 19.637565 10.512876 28.687496 19.712323 -2592.1426 0 22900 -2592.1427 -2592.1427 -25.488648 -40.64271 -67.82773 32.004495 -2592.1427 0 23000 -2592.1427 -2592.1427 -0.90883918 -0.42012877 -0.89429452 -1.4120943 -2592.1427 0 23100 -2592.1427 -2592.1427 -0.29311834 -0.54566781 -0.01435185 -0.31933535 -2592.1427 0 23148 -2592.1427 -2592.1427 -0.42739811 -0.6632351 -0.27048141 -0.34847782 -2592.1427 0 Loop time of 1.06455 on 1 procs for 592 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 = -2591.98410448 -2592.14266021 -2592.14266021 Force two-norm initial, final = 27.7092 0.000655638 Force max component initial, final = 26.3337 0.000444647 Final line search alpha, max atom move = 1 0.000444647 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73625 | 0.73625 | 0.73625 | 0.0 | 69.16 Neigh | 0.1888 | 0.1888 | 0.1888 | 0.0 | 17.74 Comm | 0.045713 | 0.045713 | 0.045713 | 0.0 | 4.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.09295 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 179 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 : 23148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23148 -2590.8384 -2590.8384 10445.651 -1885.9303 54.533094 33168.351 -2590.8384 0 23200 -2590.9487 -2590.9487 -1371.8201 -1989.2209 347.07739 -2473.3169 -2590.9487 0 23300 -2590.9528 -2590.9528 156.48634 182.00106 89.650951 197.80701 -2590.9528 0 23400 -2590.9529 -2590.9529 -70.131194 -267.80344 60.219163 -2.8093011 -2590.9529 0 23500 -2590.9529 -2590.9529 -27.670991 -28.464728 -15.251229 -39.297016 -2590.9529 0 23600 -2590.9529 -2590.9529 -10.996798 -3.7354104 -13.113987 -16.140996 -2590.9529 0 23700 -2590.9529 -2590.9529 0.325313 0.40034871 0.0053129475 0.57027735 -2590.9529 0 23800 -2590.9529 -2590.9529 -0.20447652 -0.1606222 -0.36012089 -0.092686478 -2590.9529 0 23900 -2590.9529 -2590.9529 0.28416976 0.41513994 0.1270689 0.31030045 -2590.9529 0 24000 -2590.9529 -2590.9529 0.0049717117 0.0041646519 0.0048561467 0.0058943364 -2590.9529 0 24082 -2590.9529 -2590.9529 9.0308106e-05 0.00028242454 0.00015529238 -0.00016679259 -2590.9529 0 Loop time of 1.70091 on 1 procs for 934 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 = -2590.83842292 -2590.9528748 -2590.9528748 Force two-norm initial, final = 23.3941 2.4385e-07 Force max component initial, final = 22.2355 1.89423e-07 Final line search alpha, max atom move = 1 1.89423e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2373 | 1.2373 | 1.2373 | 0.0 | 72.74 Neigh | 0.2309 | 0.2309 | 0.2309 | 0.0 | 13.58 Comm | 0.075385 | 0.075385 | 0.075385 | 0.0 | 4.43 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.06 Other | | 0.156 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 222 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 : 24082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24082 -2589.9024 -2589.9024 8381.2463 -2103.0509 70.123451 27176.666 -2589.9024 0 24100 -2589.9691 -2589.9691 -1873.9776 -3518.0487 -1883.1422 -220.74181 -2589.9691 0 24200 -2589.9799 -2589.9799 -3197.8546 -4289.2725 -2058.7611 -3245.5301 -2589.9799 0 24300 -2589.9804 -2589.9804 -21.866039 28.392968 26.761624 -120.75271 -2589.9804 0 24400 -2589.9804 -2589.9804 2.6891205 -4.8882446 4.0958224 8.8597838 -2589.9804 0 24500 -2589.9804 -2589.9804 -5.4583347 -5.5543224 -0.84433144 -9.9763504 -2589.9804 0 24600 -2589.9804 -2589.9804 0.12310579 0.21950341 -1.749629 1.899443 -2589.9804 0 24700 -2589.9804 -2589.9804 -0.011939765 -0.13665649 0.082833415 0.018003779 -2589.9804 0 24800 -2589.9804 -2589.9804 -1.8516553e-06 -1.6424322e-06 -6.2598408e-06 2.347307e-06 -2589.9804 0 24900 -2589.9804 -2589.9804 1.7022584e-07 -1.0708999e-06 1.5662325e-06 1.5344958e-08 -2589.9804 0 24920 -2589.9804 -2589.9804 -3.6918832e-08 -8.5425577e-08 6.7160473e-08 -9.2491392e-08 -2589.9804 0 Loop time of 2.7733 on 1 procs for 838 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 = -2589.90236369 -2589.98041621 -2589.98041621 Force two-norm initial, final = 19.1854 1.32746e-10 Force max component initial, final = 18.2266 6.20317e-11 Final line search alpha, max atom move = 1 6.20317e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.918 | 1.918 | 1.918 | 0.0 | 69.16 Neigh | 0.45911 | 0.45911 | 0.45911 | 0.0 | 16.55 Comm | 0.15609 | 0.15609 | 0.15609 | 0.0 | 5.63 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.04 Other | | 0.2388 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 190 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 : 24920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24920 -2589.1657 -2589.1657 6479.9679 -1947.1327 -49.915197 21436.952 -2589.1657 0 25000 -2589.2143 -2589.2143 842.22715 997.01244 -335.40332 1865.0723 -2589.2143 0 25100 -2589.2148 -2589.2148 -18.412317 -51.890593 46.475072 -49.821431 -2589.2148 0 25200 -2589.2149 -2589.2149 -6.1261903 -6.4312176 -10.745019 -1.2023339 -2589.2149 0 25300 -2589.2149 -2589.2149 -2.1697695 -2.9182226 -2.3394598 -1.2516261 -2589.2149 0 25400 -2589.2149 -2589.2149 -0.0064803938 0.031315098 -0.0095403871 -0.041215892 -2589.2149 0 25500 -2589.2149 -2589.2149 -0.0052837951 -0.0013689043 -0.0073883762 -0.0070941049 -2589.2149 0 25600 -2589.2149 -2589.2149 -2.4944981e-05 -6.0461487e-05 -0.00014682056 0.00013244711 -2589.2149 0 25621 -2589.2149 -2589.2149 2.4229661e-05 7.904655e-05 3.4408031e-05 -4.07656e-05 -2589.2149 0 Loop time of 1.54666 on 1 procs for 701 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 = -2589.16567504 -2589.21486366 -2589.21486366 Force two-norm initial, final = 15.1432 2.90587e-07 Force max component initial, final = 14.3824 6.21761e-08 Final line search alpha, max atom move = 1 6.21761e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 72.41 Neigh | 0.2061 | 0.2061 | 0.2061 | 0.0 | 13.33 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 3.88 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1595 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 154 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 : 25621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25621 -2588.6156 -2588.6156 5004.177 -1224.1656 180.9134 16055.783 -2588.6156 0 25700 -2588.6432 -2588.6432 -121.55103 -58.378553 -167.29162 -138.98293 -2588.6432 0 25800 -2588.6435 -2588.6435 12.930751 -9.666197 24.675454 23.782996 -2588.6435 0 25900 -2588.6435 -2588.6435 -0.091532531 0.30590561 0.55912854 -1.1396317 -2588.6435 0 26000 -2588.6435 -2588.6435 -4.0245044 -1.6610053 -2.9492464 -7.4632615 -2588.6435 0 26100 -2588.6435 -2588.6435 -0.2277056 -0.010857896 -0.097326266 -0.57493265 -2588.6435 0 26200 -2588.6435 -2588.6435 -0.076540515 0.43276382 0.22719083 -0.8895762 -2588.6435 0 26300 -2588.6435 -2588.6435 -0.11577142 -0.52259955 -0.083589035 0.25887431 -2588.6435 0 26400 -2588.6435 -2588.6435 -0.30606929 -0.84558875 -0.28157314 0.20895403 -2588.6435 0 26500 -2588.6435 -2588.6435 1.3671017e-06 -1.5550816e-05 8.7427231e-05 -6.777511e-05 -2588.6435 0 26600 -2588.6435 -2588.6435 -1.7238177e-05 1.5235974e-06 -3.3135171e-05 -2.0102958e-05 -2588.6435 0 26689 -2588.6435 -2588.6435 5.2699817e-08 5.3762116e-08 7.2338443e-08 3.1998892e-08 -2588.6435 0 Loop time of 2.49155 on 1 procs for 1068 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 = -2588.6156453 -2588.64353178 -2588.64353178 Force two-norm initial, final = 11.3229 1.04638e-10 Force max component initial, final = 10.7752 4.85567e-11 Final line search alpha, max atom move = 1 4.85567e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9252 | 1.9252 | 1.9252 | 0.0 | 77.27 Neigh | 0.18418 | 0.18418 | 0.18418 | 0.0 | 7.39 Comm | 0.10355 | 0.10355 | 0.10355 | 0.0 | 4.16 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.06 Other | | 0.2769 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 146 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 : 26689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26689 -2588.2465 -2588.2465 3141.7595 -1091.3382 40.520918 10476.096 -2588.2465 0 26700 -2588.2564 -2588.2564 -462.80118 -165.68088 -719.6057 -503.11695 -2588.2564 0 26800 -2588.2589 -2588.2589 148.30415 344.34921 -144.45635 245.0196 -2588.2589 0 26900 -2588.2589 -2588.2589 -22.576258 -68.232652 26.746002 -26.242125 -2588.2589 0 27000 -2588.2589 -2588.2589 9.8009105 31.710444 10.84413 -13.151842 -2588.2589 0 27100 -2588.2589 -2588.2589 0.19152345 -1.8462427 0.45013834 1.9706747 -2588.2589 0 27200 -2588.2589 -2588.2589 -0.14311686 -0.031919831 -0.15043482 -0.24699594 -2588.2589 0 27300 -2588.2589 -2588.2589 -0.0034840906 -0.0047449431 0.00023960056 -0.0059469291 -2588.2589 0 27395 -2588.2589 -2588.2589 -0.00019097013 -0.00021078356 -0.00017380458 -0.00018832226 -2588.2589 0 Loop time of 2.20147 on 1 procs for 706 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 = -2588.24646025 -2588.2589349 -2588.2589349 Force two-norm initial, final = 7.4183 2.24855e-07 Force max component initial, final = 7.03218 1.41513e-07 Final line search alpha, max atom move = 1 1.41513e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 65.39 Neigh | 0.40658 | 0.40658 | 0.40658 | 0.0 | 18.47 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 5.39 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.05 Other | | 0.2352 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 148 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 : 27395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27395 -2588.0515 -2588.0515 1734.1053 -507.2373 42.478289 5667.0749 -2588.0515 0 27400 -2588.0537 -2588.0537 -3609.5481 -3465.4122 -2970.0902 -4393.1421 -2588.0537 0 27500 -2588.0551 -2588.0551 48.440261 94.210033 83.085189 -31.97444 -2588.0551 0 27600 -2588.0551 -2588.0551 2.4235684 1.2087665 2.963333 3.0986058 -2588.0551 0 27700 -2588.0551 -2588.0551 8.9144392 -4.3873256 24.483843 6.6468006 -2588.0551 0 27764 -2588.0551 -2588.0551 0.70940615 1.1390371 0.55950315 0.42967822 -2588.0551 0 Loop time of 1.09912 on 1 procs for 369 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 = -2588.05154615 -2588.05513648 -2588.05513648 Force two-norm initial, final = 3.9989 0.0012039 Force max component initial, final = 3.80464 0.000764769 Final line search alpha, max atom move = 1 0.000764769 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63649 | 0.63649 | 0.63649 | 0.0 | 57.91 Neigh | 0.29667 | 0.29667 | 0.29667 | 0.0 | 26.99 Comm | 0.041546 | 0.041546 | 0.041546 | 0.0 | 3.78 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.04 Other | | 0.1239 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27764 -2588.0276 -2588.0276 355.93267 205.15356 23.221018 839.42343 -2588.0276 0 27800 -2588.0277 -2588.0277 -7.5009883 1.1061479 -19.116501 -4.492612 -2588.0277 0 27900 -2588.0277 -2588.0277 -6.747755 9.760195 -9.8413323 -20.162128 -2588.0277 0 28000 -2588.0277 -2588.0277 0.54039772 0.29274285 0.62400641 0.7044439 -2588.0277 0 28100 -2588.0277 -2588.0277 0.012079931 0.11132498 0.0029286742 -0.07801386 -2588.0277 0 28122 -2588.0277 -2588.0277 0.36896685 -0.34560141 1.2403407 0.21216124 -2588.0277 0 Loop time of 0.968835 on 1 procs for 358 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 = -2588.02764061 -2588.02771352 -2588.02771352 Force two-norm initial, final = 0.6023 0.000878873 Force max component initial, final = 0.5636 0.000832794 Final line search alpha, max atom move = 1 0.000832794 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80409 | 0.80409 | 0.80409 | 0.0 | 83.00 Neigh | 0.077502 | 0.077502 | 0.077502 | 0.0 | 8.00 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 2.69 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.04 Other | | 0.06065 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28122 -2588.1741 -2588.1741 -1483.4085 201.93743 -443.57493 -4208.5879 -2588.1741 0 28200 -2588.176 -2588.176 -6.389879 -22.538131 -9.3975672 12.766061 -2588.176 0 28300 -2588.176 -2588.176 -2.0412994 -0.26755407 0.46290484 -6.319249 -2588.176 0 28400 -2588.176 -2588.176 0.032565596 1.7749433 -1.5343393 -0.14290721 -2588.176 0 28500 -2588.176 -2588.176 0.031259021 0.87833652 -1.0084234 0.22386399 -2588.176 0 28600 -2588.176 -2588.176 0.033979717 -0.062350764 0.016448329 0.14784158 -2588.176 0 28700 -2588.176 -2588.176 0.41703343 0.15462756 0.47643948 0.62003325 -2588.176 0 28752 -2588.176 -2588.176 -0.10278089 -0.028315929 -0.19182252 -0.088204221 -2588.176 0 Loop time of 1.84615 on 1 procs for 630 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 = -2588.17405868 -2588.17603736 -2588.17603736 Force two-norm initial, final = 2.96884 0.000169723 Force max component initial, final = 2.82574 0.000128787 Final line search alpha, max atom move = 1 0.000128787 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 76.74 Neigh | 0.19427 | 0.19427 | 0.19427 | 0.0 | 10.52 Comm | 0.080643 | 0.080643 | 0.080643 | 0.0 | 4.37 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.04 Other | | 0.1535 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28752 -2588.4942 -2588.4942 -2515.7134 853.20101 29.745141 -8430.0865 -2588.4942 0 28800 -2588.5025 -2588.5025 -71.245071 -542.15326 2.6372318 325.78081 -2588.5025 0 28900 -2588.5029 -2588.5029 3.2680962 11.840854 6.4492239 -8.4857888 -2588.5029 0 29000 -2588.5029 -2588.5029 -15.228656 -32.001826 6.3730185 -20.057161 -2588.5029 0 29100 -2588.5029 -2588.5029 0.089959296 0.58302464 1.0604203 -1.3735671 -2588.5029 0 29200 -2588.5029 -2588.5029 0.019150632 -0.038665786 0.034009597 0.062108086 -2588.5029 0 29300 -2588.5029 -2588.5029 0.026122877 0.047188161 0.071065185 -0.039884714 -2588.5029 0 29400 -2588.5029 -2588.5029 0.0088961516 0.029852828 0.003058332 -0.0062227055 -2588.5029 0 29500 -2588.5029 -2588.5029 0.00020377534 -0.0056458596 0.0063362945 -7.9108944e-05 -2588.5029 0 29600 -2588.5029 -2588.5029 4.6495637e-07 2.4670902e-07 4.7563167e-07 6.7252841e-07 -2588.5029 0 29608 -2588.5029 -2588.5029 1.7768272e-06 1.2588928e-06 1.8743253e-06 2.1972635e-06 -2588.5029 0 Loop time of 1.83134 on 1 procs for 856 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.49416695 -2588.50291975 -2588.50291975 Force two-norm initial, final = 5.96998 2.14436e-09 Force max component initial, final = 5.65977 1.47519e-09 Final line search alpha, max atom move = 1 1.47519e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3765 | 1.3765 | 1.3765 | 0.0 | 75.16 Neigh | 0.18639 | 0.18639 | 0.18639 | 0.0 | 10.18 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 6.45 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.1491 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 143 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 : 29608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29608 -2588.9942 -2588.9942 -4167.859 983.89774 -166.71026 -13320.764 -2588.9942 0 29700 -2589.0154 -2589.0154 -73.078345 149.98844 420.92359 -790.14707 -2589.0154 0 29800 -2589.0155 -2589.0155 -19.754869 -36.85357 55.017592 -77.428628 -2589.0155 0 29900 -2589.0155 -2589.0155 11.912347 -14.028293 15.473036 34.292298 -2589.0155 0 30000 -2589.0155 -2589.0155 -0.13898287 -0.30999189 -0.20679878 0.099842078 -2589.0155 0 30072 -2589.0155 -2589.0155 -0.025783042 0.255609 -0.1173349 -0.21562322 -2589.0155 0 Loop time of 1.02825 on 1 procs for 464 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 = -2588.99416092 -2589.01553367 -2589.01553367 Force two-norm initial, final = 9.38997 0.000260974 Force max component initial, final = 8.94215 0.000171552 Final line search alpha, max atom move = 1 0.000171552 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75185 | 0.75185 | 0.75185 | 0.0 | 73.12 Neigh | 0.15667 | 0.15667 | 0.15667 | 0.0 | 15.24 Comm | 0.038435 | 0.038435 | 0.038435 | 0.0 | 3.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.05 Other | | 0.08065 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 138 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 : 30072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30072 -2589.6801 -2589.6801 -5471.623 1387.9608 29.697385 -17832.527 -2589.6801 0 30100 -2589.7161 -2589.7161 -199.59151 143.98854 -275.70794 -467.05513 -2589.7161 0 30200 -2589.7191 -2589.7191 41.191902 95.816655 -38.020367 65.779417 -2589.7191 0 30300 -2589.7192 -2589.7192 -55.32806 -24.479429 -68.376638 -73.128114 -2589.7192 0 30400 -2589.7192 -2589.7192 3.2142197 1.0371924 7.4702058 1.1352609 -2589.7192 0 30500 -2589.7192 -2589.7192 -0.79335615 -0.4501885 -1.2079188 -0.7219612 -2589.7192 0 30600 -2589.7192 -2589.7192 -0.062561752 -0.15339248 -0.1301147 0.09582193 -2589.7192 0 30700 -2589.7192 -2589.7192 0.066106382 0.046622972 0.052272267 0.099423906 -2589.7192 0 30800 -2589.7192 -2589.7192 0.00072235013 0.00024932209 -0.0010720589 0.0029897872 -2589.7192 0 30900 -2589.7192 -2589.7192 -3.6994424e-07 3.8457615e-06 8.9731473e-06 -1.3928742e-05 -2589.7192 0 30912 -2589.7192 -2589.7192 3.3902289e-06 8.8511743e-06 5.0677258e-06 -3.7482133e-06 -2589.7192 0 Loop time of 1.69952 on 1 procs for 840 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 = -2589.68008847 -2589.71919694 -2589.71919694 Force two-norm initial, final = 12.576 7.44597e-09 Force max component initial, final = 11.9684 5.9388e-09 Final line search alpha, max atom move = 1 5.9388e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 73.69 Neigh | 0.21869 | 0.21869 | 0.21869 | 0.0 | 12.87 Comm | 0.070127 | 0.070127 | 0.070127 | 0.0 | 4.13 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.06 Other | | 0.157 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 167 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 : 30912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30912 -2590.5619 -2590.5619 -6975.8741 1504.6027 -100.95328 -22331.272 -2590.5619 0 31000 -2590.624 -2590.624 -188.0542 -431.13621 69.415865 -202.44225 -2590.624 0 31100 -2590.6246 -2590.6246 -4.891419 -5.2394872 -11.170668 1.7358979 -2590.6246 0 31200 -2590.6246 -2590.6246 -9.1846676 -16.705087 3.5980307 -14.446946 -2590.6246 0 31300 -2590.6246 -2590.6246 -1.4252374 0.14041253 -2.5555352 -1.8605897 -2590.6246 0 31400 -2590.6246 -2590.6246 1.5863788 3.1706825 1.8983323 -0.30987829 -2590.6246 0 31500 -2590.6246 -2590.6246 0.45122237 0.29698851 1.3699193 -0.31324066 -2590.6246 0 31600 -2590.6246 -2590.6246 0.2998684 0.45181999 -0.022547114 0.47033233 -2590.6246 0 31700 -2590.6246 -2590.6246 0.0065100228 0.10556001 0.74492394 -0.83095388 -2590.6246 0 31800 -2590.6246 -2590.6246 0.042930098 0.11106491 0.015889969 0.0018354186 -2590.6246 0 31900 -2590.6246 -2590.6246 -0.031972348 -0.068932553 -0.013467679 -0.013516812 -2590.6246 0 32000 -2590.6246 -2590.6246 -8.7681761e-07 -0.00010250871 0.00010649734 -6.6190882e-06 -2590.6246 0 32100 -2590.6246 -2590.6246 -1.330961e-07 2.6523054e-06 -3.3584667e-06 3.06873e-07 -2590.6246 0 32137 -2590.6246 -2590.6246 1.1710275e-06 1.2833481e-06 6.8581111e-07 1.5439232e-06 -2590.6246 0 Loop time of 2.72746 on 1 procs for 1225 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 = -2590.56189289 -2590.62456647 -2590.62456647 Force two-norm initial, final = 15.743 1.45036e-09 Force max component initial, final = 14.9838 1.03593e-09 Final line search alpha, max atom move = 1 1.03593e-09 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0497 | 2.0497 | 2.0497 | 0.0 | 75.15 Neigh | 0.29745 | 0.29745 | 0.29745 | 0.0 | 10.91 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 3.70 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.05 Other | | 0.2776 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 182 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 : 32137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32137 -2591.6523 -2591.6523 -8309.4739 1712.8722 29.416049 -26670.71 -2591.6523 0 32200 -2591.7419 -2591.7419 -165.76 -890.45523 865.6675 -472.49228 -2591.7419 0 32300 -2591.744 -2591.744 138.62475 351.29256 113.76859 -49.186909 -2591.744 0 32400 -2591.744 -2591.744 5.6669212 117.84214 -51.33852 -49.502856 -2591.744 0 32500 -2591.744 -2591.744 -0.29515684 -1.3245409 2.6530946 -2.2140242 -2591.744 0 32600 -2591.744 -2591.744 -0.23433675 -0.43213102 -0.070236377 -0.20064284 -2591.744 0 32700 -2591.744 -2591.744 -0.0080439298 -0.024758544 -0.047717924 0.048344678 -2591.744 0 32800 -2591.744 -2591.744 -0.011783154 -0.011952916 -0.013202577 -0.010193969 -2591.744 0 32801 -2591.744 -2591.744 0.00060673306 0.0029134121 -0.0026577913 0.0015645784 -2591.744 0 Loop time of 1.633 on 1 procs for 664 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 = -2591.65233401 -2591.74402907 -2591.74402907 Force two-norm initial, final = 18.8103 4.42785e-06 Force max component initial, final = 17.8893 1.95328e-06 Final line search alpha, max atom move = 1 1.95328e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 68.21 Neigh | 0.28839 | 0.28839 | 0.28839 | 0.0 | 17.66 Comm | 0.073871 | 0.073871 | 0.073871 | 0.0 | 4.52 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.04 Other | | 0.156 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62741 ave 62741 max 62741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62741 Ave neighs/atom = 540.871 Neighbor list builds = 193 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 : 32801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32801 -2592.9626 -2592.9626 -9899.5776 1392.1772 -26.38647 -31064.523 -2592.9626 0 32900 -2593.0882 -2593.0882 -2223.2581 -1678.9929 -2751.1145 -2239.6669 -2593.0882 0 33000 -2593.0895 -2593.0895 91.679547 134.02778 311.39169 -170.38082 -2593.0895 0 33100 -2593.0896 -2593.0896 105.48909 68.998318 229.33194 18.136999 -2593.0896 0 33200 -2593.0896 -2593.0896 -7.2138904 20.247462 -8.2071502 -33.681983 -2593.0896 0 33300 -2593.0896 -2593.0896 1.4200069 1.5267013 0.048108445 2.685211 -2593.0896 0 33400 -2593.0896 -2593.0896 0.83931537 1.8119382 1.1790714 -0.47306346 -2593.0896 0 33500 -2593.0896 -2593.0896 1.3022817 2.140484 1.4335337 0.33282741 -2593.0896 0 33600 -2593.0896 -2593.0896 0.013413298 0.0047539571 0.0084634387 0.027022499 -2593.0896 0 33700 -2593.0896 -2593.0896 0.0014270727 0.0011611868 0.0019017036 0.0012183278 -2593.0896 0 33764 -2593.0896 -2593.0896 2.8724137e-06 1.0055826e-06 6.2579884e-06 1.3536701e-06 -2593.0896 0 Loop time of 2.67282 on 1 procs for 963 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 = -2592.96262639 -2593.08958036 -2593.08958036 Force two-norm initial, final = 21.8949 1.39157e-08 Force max component initial, final = 20.828 4.19404e-09 Final line search alpha, max atom move = 1 4.19404e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7957 | 1.7957 | 1.7957 | 0.0 | 67.19 Neigh | 0.45785 | 0.45785 | 0.45785 | 0.0 | 17.13 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 5.65 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.05 Other | | 0.2667 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 194 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 : 33764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33764 -2594.5023 -2594.5023 -11408.227 1021.2694 -77.506942 -35168.445 -2594.5023 0 33800 -2594.6588 -2594.6588 -4082.1062 -2210.5556 -4408.2479 -5627.5152 -2594.6588 0 33900 -2594.6691 -2594.6691 -52.286831 87.304748 242.94991 -487.11515 -2594.6691 0 34000 -2594.6693 -2594.6693 6.8826899 -33.37091 -56.585727 110.60471 -2594.6693 0 34100 -2594.6693 -2594.6693 8.9941274 -5.6758525 15.119985 17.53825 -2594.6693 0 34200 -2594.6693 -2594.6693 19.077803 45.044437 -1.5473732 13.736344 -2594.6693 0 34300 -2594.6693 -2594.6693 0.06236707 0.03091197 0.31777239 -0.16158315 -2594.6693 0 34400 -2594.6693 -2594.6693 0.0010430884 0.015239642 -0.0045260391 -0.0075843381 -2594.6693 0 34500 -2594.6693 -2594.6693 -3.6327445e-05 8.5095573e-05 -5.8153262e-05 -0.00013592465 -2594.6693 0 34600 -2594.6693 -2594.6693 4.383713e-08 -3.555781e-09 9.3481736e-08 4.1585436e-08 -2594.6693 0 34647 -2594.6693 -2594.6693 -1.184532e-07 4.6178815e-08 -1.9832528e-07 -2.0321312e-07 -2594.6693 0 Loop time of 3.17724 on 1 procs for 883 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 = -2594.50232581 -2594.66934986 -2594.66934986 Force two-norm initial, final = 24.7905 2.05405e-10 Force max component initial, final = 23.5683 1.36186e-10 Final line search alpha, max atom move = 1 1.36186e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2403 | 2.2403 | 2.2403 | 0.0 | 70.51 Neigh | 0.57675 | 0.57675 | 0.57675 | 0.0 | 18.15 Comm | 0.12929 | 0.12929 | 0.12929 | 0.0 | 4.07 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.04 Other | | 0.2294 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 233 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 : 34647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34647 -2596.2748 -2596.2748 -12722.874 372.81384 316.24524 -38857.681 -2596.2748 0 34700 -2596.4765 -2596.4765 -1848.4562 -1324.2918 -3142.6149 -1078.4619 -2596.4765 0 34800 -2596.4832 -2596.4832 13.381453 81.939515 -30.199637 -11.595518 -2596.4832 0 34900 -2596.4833 -2596.4833 45.223038 -55.00877 12.997142 177.68074 -2596.4833 0 35000 -2596.4833 -2596.4833 3.5128216 6.6030185 -0.3027408 4.2381871 -2596.4833 0 35100 -2596.4833 -2596.4833 -0.13439194 0.54118205 -1.0023895 0.058031605 -2596.4833 0 35200 -2596.4833 -2596.4833 1.461018 1.7013945 0.79448856 1.887171 -2596.4833 0 35300 -2596.4833 -2596.4833 0.54190866 0.88480125 0.26986755 0.47105717 -2596.4833 0 35400 -2596.4833 -2596.4833 0.035282739 -0.037506842 0.12103146 0.022323595 -2596.4833 0 35500 -2596.4833 -2596.4833 -0.000239791 -0.004749711 0.002809351 0.001220987 -2596.4833 0 35600 -2596.4833 -2596.4833 -1.7857726e-05 -2.6754847e-05 -1.359406e-05 -1.3224272e-05 -2596.4833 0 35700 -2596.4833 -2596.4833 2.6574585e-07 2.4441755e-07 3.4962361e-07 2.031964e-07 -2596.4833 0 35769 -2596.4833 -2596.4833 2.7160999e-07 -1.1913695e-07 5.7528809e-07 3.5867883e-07 -2596.4833 0 Loop time of 4.15938 on 1 procs for 1122 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 = -2596.27482972 -2596.48329667 -2596.48329667 Force two-norm initial, final = 27.4037 5.07864e-10 Force max component initial, final = 26.0264 3.85119e-10 Final line search alpha, max atom move = 1 3.85119e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.137 | 3.137 | 3.137 | 0.0 | 75.42 Neigh | 0.44506 | 0.44506 | 0.44506 | 0.0 | 10.70 Comm | 0.13642 | 0.13642 | 0.13642 | 0.0 | 3.28 Output | 0.012566 | 0.012566 | 0.012566 | 0.0 | 0.30 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.04 Other | | 0.4268 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 223 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 : 35769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35769 -2598.2626 -2598.2626 -14030.114 -827.94799 585.11423 -41847.509 -2598.2626 0 35800 -2598.4903 -2598.4903 -839.58332 -3904.5441 -507.29241 1893.0866 -2598.4903 0 35900 -2598.5097 -2598.5097 533.18757 421.72641 522.41131 655.425 -2598.5097 0 36000 -2598.5101 -2598.5101 27.168683 190.52564 -37.729286 -71.290301 -2598.5101 0 36100 -2598.5101 -2598.5101 6.1866901 0.055767513 11.473783 7.0305197 -2598.5101 0 36200 -2598.5101 -2598.5101 -4.7165196 -6.8394457 -12.569604 5.2594912 -2598.5101 0 36300 -2598.5101 -2598.5101 0.47287481 0.31311493 0.28042094 0.82508856 -2598.5101 0 36400 -2598.5101 -2598.5101 -0.056468608 -0.076345285 0.00065569989 -0.09371624 -2598.5101 0 36500 -2598.5101 -2598.5101 -0.0043386032 -0.017878983 -0.0042043283 0.0090675022 -2598.5101 0 36600 -2598.5101 -2598.5101 -2.7488909e-08 4.0253986e-06 -5.6560689e-06 1.5482035e-06 -2598.5101 0 36700 -2598.5101 -2598.5101 -2.1753844e-07 2.2422566e-08 -2.5136648e-07 -4.2367141e-07 -2598.5101 0 36707 -2598.5101 -2598.5101 -1.927963e-07 -4.1159122e-07 7.4606058e-08 -2.4140374e-07 -2598.5101 0 Loop time of 3.71887 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 = -2598.26261933 -2598.51007343 -2598.51007343 Force two-norm initial, final = 29.5416 3.24477e-10 Force max component initial, final = 28.0124 2.75313e-10 Final line search alpha, max atom move = 1 2.75313e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6289 | 2.6289 | 2.6289 | 0.0 | 70.69 Neigh | 0.50883 | 0.50883 | 0.50883 | 0.0 | 13.68 Comm | 0.11831 | 0.11831 | 0.11831 | 0.0 | 3.18 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.03 Other | | 0.4614 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 215 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 : 36707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36707 -2600.4179 -2600.4179 -14700.167 -2083.902 1333.9498 -43350.55 -2600.4179 0 36800 -2600.6892 -2600.6892 -409.20174 1811.4399 -1030.4725 -2008.5726 -2600.6892 0 36900 -2600.6903 -2600.6903 101.03877 126.74722 7.1804784 169.18862 -2600.6903 0 37000 -2600.6904 -2600.6904 -13.265888 -19.005656 -9.2813292 -11.510679 -2600.6904 0 37100 -2600.6904 -2600.6904 -26.822551 -56.786512 -4.2674199 -19.413721 -2600.6904 0 37200 -2600.6904 -2600.6904 -1.1668076 -4.6362658 0.085451632 1.0503914 -2600.6904 0 37300 -2600.6904 -2600.6904 0.0061350737 0.012348198 2.5668736 -2.5608166 -2600.6904 0 37400 -2600.6904 -2600.6904 1.1191173 0.95101274 0.32094185 2.0853974 -2600.6904 0 37500 -2600.6904 -2600.6904 -0.050408858 -0.27612306 0.058759295 0.06613719 -2600.6904 0 37600 -2600.6904 -2600.6904 -0.029423798 -0.045991216 -0.0018032534 -0.040476925 -2600.6904 0 37672 -2600.6904 -2600.6904 -0.00016122781 -0.0002173174 -8.566481e-05 -0.00018070123 -2600.6904 0 Loop time of 2.41256 on 1 procs for 965 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 = -2600.41787104 -2600.69040647 -2600.69040647 Force two-norm initial, final = 30.6782 6.00227e-07 Force max component initial, final = 29.0002 1.45269e-07 Final line search alpha, max atom move = 1 1.45269e-07 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.752 | 1.752 | 1.752 | 0.0 | 72.62 Neigh | 0.321 | 0.321 | 0.321 | 0.0 | 13.31 Comm | 0.091606 | 0.091606 | 0.091606 | 0.0 | 3.80 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.04 Other | | 0.2466 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 242 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 : 37672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37672 -2602.6369 -2602.6369 -14798.203 -3959.2667 2342.4801 -42777.821 -2602.6369 0 37700 -2602.884 -2602.884 -1043.1724 2450.7714 -2487.1237 -3093.1648 -2602.884 0 37800 -2602.9091 -2602.9091 -18.640619 -91.526933 -14.062369 49.667445 -2602.9091 0 37900 -2602.9095 -2602.9095 -44.471912 -33.991123 -23.265174 -76.15944 -2602.9095 0 38000 -2602.9095 -2602.9095 -8.4608918 -5.6000917 -13.119819 -6.6627648 -2602.9095 0 38100 -2602.9095 -2602.9095 3.6217349 4.7426738 2.3537132 3.7688175 -2602.9095 0 38200 -2602.9095 -2602.9095 1.671934 2.0566687 -1.4062255 4.3653587 -2602.9095 0 38300 -2602.9095 -2602.9095 0.16002643 0.92613357 -0.40431842 -0.041735873 -2602.9095 0 38400 -2602.9095 -2602.9095 -0.11276755 -0.12807312 -0.041546151 -0.16868339 -2602.9095 0 38500 -2602.9095 -2602.9095 -0.0050691901 -0.0084349002 -0.0056775033 -0.0010951667 -2602.9095 0 38600 -2602.9095 -2602.9095 -1.1260366e-05 -1.5087515e-05 -1.1843618e-05 -6.8499637e-06 -2602.9095 0 38700 -2602.9095 -2602.9095 1.74521e-07 3.2625346e-07 1.7092989e-07 2.6379638e-08 -2602.9095 0 38800 -2602.9095 -2602.9095 7.3204115e-09 8.4230697e-09 1.3091252e-07 -1.1737436e-07 -2602.9095 0 38870 -2602.9095 -2602.9095 2.6440557e-08 2.4800074e-08 4.2632639e-08 1.1888959e-08 -2602.9095 0 Loop time of 3.21383 on 1 procs for 1198 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 = -2602.6368777 -2602.90950217 -2602.90950217 Force two-norm initial, final = 30.4237 6.99824e-11 Force max component initial, final = 28.5988 2.84843e-11 Final line search alpha, max atom move = 1 2.84843e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5195 | 2.5195 | 2.5195 | 0.0 | 78.39 Neigh | 0.27772 | 0.27772 | 0.27772 | 0.0 | 8.64 Comm | 0.15514 | 0.15514 | 0.15514 | 0.0 | 4.83 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.05 Other | | 0.2597 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 235 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 : 38870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38870 -2604.7487 -2604.7487 -13997.585 -6218.2127 3575.1642 -39349.708 -2604.7487 0 38900 -2604.9623 -2604.9623 -5311.9709 -2151.2486 -9902.7443 -3881.9199 -2604.9623 0 39000 -2604.979 -2604.979 498.15553 419.56383 700.00888 374.89388 -2604.979 0 39100 -2604.9793 -2604.9793 -29.941786 -12.478454 -45.381752 -31.965151 -2604.9793 0 39200 -2604.9794 -2604.9794 -24.023537 -45.380812 -19.128149 -7.5616513 -2604.9794 0 39300 -2604.9794 -2604.9794 -6.366173 -6.2038643 -4.5615683 -8.3330862 -2604.9794 0 39400 -2604.9794 -2604.9794 0.12317844 -0.12022606 0.39328658 0.096474801 -2604.9794 0 39468 -2604.9794 -2604.9794 0.11444204 -0.049328048 0.33635446 0.056299694 -2604.9794 0 Loop time of 2.62872 on 1 procs for 598 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 = -2604.74871471 -2604.97935729 -2604.97935729 Force two-norm initial, final = 28.2717 0.000292697 Force max component initial, final = 26.2907 0.000224591 Final line search alpha, max atom move = 1 0.000224591 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6911 | 1.6911 | 1.6911 | 0.0 | 64.33 Neigh | 0.52 | 0.52 | 0.52 | 0.0 | 19.78 Comm | 0.14478 | 0.14478 | 0.14478 | 0.0 | 5.51 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.03 Other | | 0.2718 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 244 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 : 39468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39468 -2606.5046 -2606.5046 -11519.773 -8578.8203 5697.0787 -31677.576 -2606.5046 0 39500 -2606.6393 -2606.6393 -2404.7702 -4812.672 1003.1963 -3404.8348 -2606.6393 0 39600 -2606.6533 -2606.6533 -49.064201 -130.49217 -98.52467 81.824234 -2606.6533 0 39700 -2606.6535 -2606.6535 -12.094193 -20.889465 -14.740127 -0.6529881 -2606.6535 0 39800 -2606.6536 -2606.6536 17.370905 46.529029 -32.705692 38.289378 -2606.6536 0 39900 -2606.6536 -2606.6536 21.529517 13.389908 14.83823 36.360415 -2606.6536 0 40000 -2606.6536 -2606.6536 -2.7414247 -6.2420848 -0.90550424 -1.076685 -2606.6536 0 40100 -2606.6536 -2606.6536 -1.181414 -1.2431884 -0.87943307 -1.4216205 -2606.6536 0 40200 -2606.6536 -2606.6536 -0.27662345 -0.43480002 -0.29915611 -0.095914221 -2606.6536 0 40300 -2606.6536 -2606.6536 -0.024489217 -0.027432302 -0.018092746 -0.027942603 -2606.6536 0 40400 -2606.6536 -2606.6536 0.0012550178 0.0021049235 0.0025003076 -0.00084017757 -2606.6536 0 40500 -2606.6536 -2606.6536 0.00011081087 9.9330401e-05 6.5944489e-05 0.00016715773 -2606.6536 0 40600 -2606.6536 -2606.6536 -3.0044818e-06 -7.3746279e-06 8.0150673e-07 -2.4403243e-06 -2606.6536 0 40674 -2606.6536 -2606.6536 -4.2455724e-07 -6.7137728e-07 -6.0982402e-07 7.529571e-09 -2606.6536 0 Loop time of 3.85424 on 1 procs for 1206 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 = -2606.50463686 -2606.65356689 -2606.65356689 Force two-norm initial, final = 23.4857 6.15797e-10 Force max component initial, final = 21.1531 4.48148e-10 Final line search alpha, max atom move = 1 4.48148e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7851 | 2.7851 | 2.7851 | 0.0 | 72.26 Neigh | 0.54532 | 0.54532 | 0.54532 | 0.0 | 14.15 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 4.79 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 Modify | 0.0019886 | 0.0019886 | 0.0019886 | 0.0 | 0.05 Other | | 0.3369 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 227 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 : 40674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40674 -2607.6469 -2607.6469 -7501.8564 -10676.577 8143.1754 -19972.168 -2607.6469 0 40700 -2607.7003 -2607.7003 431.33891 550.72973 3.4681206 739.81888 -2607.7003 0 40800 -2607.7063 -2607.7063 -22.879072 1.4461104 -68.336423 -1.746904 -2607.7063 0 40900 -2607.7064 -2607.7064 39.770665 -3.0720796 82.189273 40.194803 -2607.7064 0 41000 -2607.7064 -2607.7064 17.280087 23.141524 20.697349 8.0013881 -2607.7064 0 41100 -2607.7064 -2607.7064 -14.016004 -12.341242 -19.491191 -10.215578 -2607.7064 0 41200 -2607.7064 -2607.7064 -0.54034647 -0.3942657 -1.131359 -0.095414669 -2607.7064 0 41300 -2607.7064 -2607.7064 0.017855718 -0.0047679539 0.0094671805 0.048867928 -2607.7064 0 41400 -2607.7064 -2607.7064 -0.00058042016 -0.00056814694 -0.0007079456 -0.00046516794 -2607.7064 0 41490 -2607.7064 -2607.7064 7.7985699e-08 -1.7830187e-07 4.1935528e-07 -7.0963144e-09 -2607.7064 0 Loop time of 2.11009 on 1 procs for 816 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 = -2607.64692891 -2607.70643146 -2607.70643146 Force two-norm initial, final = 16.7759 2.31197e-09 Force max component initial, final = 13.331 5.41587e-10 Final line search alpha, max atom move = 1 5.41587e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 70.09 Neigh | 0.36607 | 0.36607 | 0.36607 | 0.0 | 17.35 Comm | 0.063177 | 0.063177 | 0.063177 | 0.0 | 2.99 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.05 Other | | 0.2006 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 198 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 : 41490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41490 -2608.0326 -2608.0326 -2392.052 -11081.462 10320.852 -6415.546 -2608.0326 0 41500 -2608.0392 -2608.0392 -3380.2279 -3392.6093 -3209.0019 -3539.0724 -2608.0392 0 41600 -2608.0404 -2608.0404 -28.063001 -6.7700607 6.4232261 -83.842168 -2608.0404 0 41700 -2608.0404 -2608.0404 -16.082111 -21.008767 -40.083411 12.845846 -2608.0404 0 41800 -2608.0404 -2608.0404 -23.592666 -32.883073 -8.9663182 -28.928608 -2608.0404 0 41900 -2608.0404 -2608.0404 -1.4268025 -1.3754697 -1.2370926 -1.6678453 -2608.0404 0 41965 -2608.0404 -2608.0404 -0.46626257 -0.69279162 0.32341028 -1.0294064 -2608.0404 0 Loop time of 1.07834 on 1 procs for 475 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 = -2608.03264383 -2608.04039328 -2608.04039328 Force two-norm initial, final = 11.0866 0.000858076 Force max component initial, final = 7.39476 0.000686951 Final line search alpha, max atom move = 1 0.000686951 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7871 | 0.7871 | 0.7871 | 0.0 | 72.99 Neigh | 0.16318 | 0.16318 | 0.16318 | 0.0 | 15.13 Comm | 0.037179 | 0.037179 | 0.037179 | 0.0 | 3.45 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.09019 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41965 -2607.9334 -2607.9334 785.32468 146.79042 119.8449 2089.3387 -2607.9334 0 42000 -2607.934 -2607.934 39.346758 52.776415 52.50085 12.76301 -2607.934 0 42100 -2607.934 -2607.934 1.5669711 -1.5615228 3.7970555 2.4653808 -2607.934 0 42200 -2607.934 -2607.934 1.0615431 2.1760325 0.85554646 0.15305039 -2607.934 0 42300 -2607.934 -2607.934 0.15524041 0.23729202 -0.47980682 0.70823602 -2607.934 0 42400 -2607.934 -2607.934 0.00026817669 0.00037859662 -0.00044392631 0.00086985975 -2607.934 0 42500 -2607.934 -2607.934 -1.7007308e-07 -1.655709e-07 -1.8045468e-07 -1.6419366e-07 -2607.934 0 42600 -2607.934 -2607.934 -7.2167602e-08 -9.9645254e-08 -1.2695722e-07 1.0099664e-08 -2607.934 0 42623 -2607.934 -2607.934 6.9131129e-08 1.0233131e-07 -7.4595776e-08 1.7965785e-07 -2607.934 0 Loop time of 1.3219 on 1 procs for 658 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 = -2607.93338705 -2607.93399375 -2607.93399375 Force two-norm initial, final = 1.49098 1.50296e-10 Force max component initial, final = 1.39413 1.19877e-10 Final line search alpha, max atom move = 1 1.19877e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 76.53 Neigh | 0.14663 | 0.14663 | 0.14663 | 0.0 | 11.09 Comm | 0.044948 | 0.044948 | 0.044948 | 0.0 | 3.40 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1176 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42623 -2607.6114 -2607.6114 2369.2433 -10641.16 11434.846 6314.0439 -2607.6114 0 42700 -2607.6186 -2607.6186 37.047833 43.549923 38.406501 29.187074 -2607.6186 0 42800 -2607.6187 -2607.6187 -5.9830374 -2.367237 -8.1104471 -7.4714281 -2607.6187 0 42900 -2607.6187 -2607.6187 10.83309 8.9930134 58.91923 -35.412974 -2607.6187 0 43000 -2607.6187 -2607.6187 -0.017772488 -0.010443501 -0.043020263 0.00014629952 -2607.6187 0 43100 -2607.6187 -2607.6187 -0.0016047839 -0.0017722679 -0.0044294304 0.0013873467 -2607.6187 0 43200 -2607.6187 -2607.6187 0.00040127262 0.00055314538 0.00045050455 0.00020016791 -2607.6187 0 43300 -2607.6187 -2607.6187 1.0216899e-05 1.4346837e-05 4.5552567e-06 1.1748605e-05 -2607.6187 0 43308 -2607.6187 -2607.6187 -1.0833092e-08 2.7253691e-06 -4.6552691e-06 1.8974008e-06 -2607.6187 0 Loop time of 1.84367 on 1 procs for 685 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 = -2607.61141891 -2607.6187431 -2607.6187431 Force two-norm initial, final = 11.3485 3.89764e-09 Force max component initial, final = 7.63018 3.10578e-09 Final line search alpha, max atom move = 1 3.10578e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 78.27 Neigh | 0.15822 | 0.15822 | 0.15822 | 0.0 | 8.58 Comm | 0.049313 | 0.049313 | 0.049313 | 0.0 | 2.67 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.192 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 130 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 : 43308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43308 -2606.8766 -2606.8766 5515.6037 -9446.2675 11479.611 14513.468 -2606.8766 0 43400 -2606.9056 -2606.9056 313.59782 369.86236 215.11188 355.81922 -2606.9056 0 43500 -2606.9058 -2606.9058 -15.290643 -11.046999 -6.6137009 -28.211229 -2606.9058 0 43600 -2606.9058 -2606.9058 -54.493437 -0.020846032 -49.828747 -113.63072 -2606.9058 0 43654 -2606.9058 -2606.9058 1.2088561 1.4067283 0.91379107 1.3060489 -2606.9058 0 Loop time of 1.60225 on 1 procs for 346 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 = -2606.87664175 -2606.90575765 -2606.90575765 Force two-norm initial, final = 14.3121 0.00187826 Force max component initial, final = 9.68517 0.000939133 Final line search alpha, max atom move = 1 0.000939133 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93875 | 0.93875 | 0.93875 | 0.0 | 58.59 Neigh | 0.44303 | 0.44303 | 0.44303 | 0.0 | 27.65 Comm | 0.065882 | 0.065882 | 0.065882 | 0.0 | 4.11 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.03 Other | | 0.154 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 186 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 : 43654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43654 -2605.9811 -2605.9811 7283.0809 -7506.8186 10691.411 18664.65 -2605.9811 0 43700 -2606.0233 -2606.0233 -152.32928 182.83751 -180.09508 -459.73026 -2606.0233 0 43800 -2606.0254 -2606.0254 -61.297463 -143.17259 46.485149 -87.204951 -2606.0254 0 43900 -2606.0254 -2606.0254 -91.930262 -79.070017 -83.292743 -113.42803 -2606.0254 0 44000 -2606.0254 -2606.0254 -1.3647797 -1.8419424 -2.3599517 0.10755514 -2606.0254 0 44100 -2606.0254 -2606.0254 2.7624412 4.6202171 7.4270975 -3.7599909 -2606.0254 0 44200 -2606.0254 -2606.0254 0.024283968 -0.22766839 -1.3090889 1.6096092 -2606.0254 0 44300 -2606.0254 -2606.0254 -0.10155116 0.19738334 -0.10879915 -0.39323767 -2606.0254 0 44400 -2606.0254 -2606.0254 -0.0036865924 0.026879413 -0.0059929397 -0.031946251 -2606.0254 0 44500 -2606.0254 -2606.0254 0.02737745 0.024460122 0.037296067 0.02037616 -2606.0254 0 44600 -2606.0254 -2606.0254 0.0051144852 0.0040526069 0.0054939408 0.005796908 -2606.0254 0 44700 -2606.0254 -2606.0254 0.0091783105 0.021713121 0.0077749314 -0.0019531212 -2606.0254 0 44799 -2606.0254 -2606.0254 -1.8867658e-05 -1.7323891e-05 -1.9685134e-05 -1.9593948e-05 -2606.0254 0 Loop time of 2.84378 on 1 procs for 1145 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 = -2605.9810629 -2606.02544766 -2606.02544766 Force two-norm initial, final = 15.8448 2.19038e-08 Force max component initial, final = 12.4575 1.31398e-08 Final line search alpha, max atom move = 1 1.31398e-08 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1326 | 2.1326 | 2.1326 | 0.0 | 74.99 Neigh | 0.34087 | 0.34087 | 0.34087 | 0.0 | 11.99 Comm | 0.099405 | 0.099405 | 0.099405 | 0.0 | 3.50 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.05 Other | | 0.2692 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 188 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 : 44799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44799 -2605.1063 -2605.1063 7376.4162 -6139.4218 9193.9096 19074.761 -2605.1063 0 44800 -2605.1093 -2605.1093 -5428.3589 -7696.6937 -3853.9183 -4734.4647 -2605.1093 0 44900 -2605.1505 -2605.1505 18.956869 -476.34792 -377.89668 911.11521 -2605.1505 0 45000 -2605.1506 -2605.1506 35.856879 75.432674 66.56535 -34.427387 -2605.1506 0 45100 -2605.1506 -2605.1506 -2.813611 -13.739698 -3.7130273 9.0118925 -2605.1506 0 45200 -2605.1506 -2605.1506 7.3582855 14.226375 1.3579411 6.4905402 -2605.1506 0 45300 -2605.1506 -2605.1506 0.063977617 0.16788731 0.18257838 -0.15853284 -2605.1506 0 45400 -2605.1506 -2605.1506 -0.11230967 -0.23466939 -0.20689923 0.1046396 -2605.1506 0 45500 -2605.1506 -2605.1506 -0.00081482506 -0.019761815 0.025990725 -0.0086733852 -2605.1506 0 45600 -2605.1506 -2605.1506 -1.1857106e-06 1.1083032e-05 -4.8690912e-06 -9.7710723e-06 -2605.1506 0 45634 -2605.1506 -2605.1506 -3.1963469e-07 -3.3202853e-07 -3.7853322e-07 -2.4834233e-07 -2605.1506 0 Loop time of 1.94325 on 1 procs for 835 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 = -2605.1062856 -2605.15060397 -2605.15060397 Force two-norm initial, final = 15.3778 4.16976e-10 Force max component initial, final = 12.7341 2.52742e-10 Final line search alpha, max atom move = 1 2.52742e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 76.67 Neigh | 0.20317 | 0.20317 | 0.20317 | 0.0 | 10.45 Comm | 0.072972 | 0.072972 | 0.072972 | 0.0 | 3.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.05 Other | | 0.1761 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 166 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 : 45634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45634 -2604.3555 -2604.3555 6053.0754 -4840.7885 6989.1469 16010.868 -2604.3555 0 45700 -2604.3876 -2604.3876 -1462.3755 -2435.0066 -361.75347 -1590.3664 -2604.3876 0 45800 -2604.3883 -2604.3883 -39.888464 -79.646603 -74.175648 34.156859 -2604.3883 0 45900 -2604.3883 -2604.3883 -22.224155 -13.200745 -85.957596 32.485876 -2604.3883 0 46000 -2604.3883 -2604.3883 3.760219 3.0781472 7.5153782 0.68713142 -2604.3883 0 46100 -2604.3883 -2604.3883 -0.61334784 -0.80704361 -0.30140076 -0.73159913 -2604.3883 0 46190 -2604.3883 -2604.3883 -0.03555571 -0.029483679 -0.066797155 -0.010386296 -2604.3883 0 Loop time of 1.25225 on 1 procs for 556 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 = -2604.35547111 -2604.38827967 -2604.38827967 Force two-norm initial, final = 12.7031 4.96692e-05 Force max component initial, final = 10.6912 4.461e-05 Final line search alpha, max atom move = 1 4.461e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87973 | 0.87973 | 0.87973 | 0.0 | 70.25 Neigh | 0.20865 | 0.20865 | 0.20865 | 0.0 | 16.66 Comm | 0.066374 | 0.066374 | 0.066374 | 0.0 | 5.30 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.09656 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 142 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 : 46190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46190 -2603.7825 -2603.7825 4804.8205 -3339.7581 5283.1332 12471.087 -2603.7825 0 46200 -2603.7976 -2603.7976 454.9365 -702.42527 6558.8544 -4491.6196 -2603.7976 0 46300 -2603.8021 -2603.8021 -308.44239 -576.08584 81.127025 -430.36834 -2603.8021 0 46400 -2603.8021 -2603.8021 3.3890369 5.3057824 5.5934032 -0.73207503 -2603.8021 0 46500 -2603.8021 -2603.8021 2.1841239 11.190241 -2.6013204 -2.0365486 -2603.8021 0 46600 -2603.8021 -2603.8021 1.5780937 -1.5422138 4.4946043 1.7818905 -2603.8021 0 46700 -2603.8021 -2603.8021 -0.080828356 -0.14305422 0.076048868 -0.17547972 -2603.8021 0 46800 -2603.8021 -2603.8021 -0.35887676 -0.57576728 0.14894658 -0.64980957 -2603.8021 0 46900 -2603.8021 -2603.8021 0.0062739532 -0.0027279446 0.018078843 0.0034709614 -2603.8021 0 47000 -2603.8021 -2603.8021 3.0832202e-05 2.6265394e-05 3.6855506e-05 2.9375707e-05 -2603.8021 0 47047 -2603.8021 -2603.8021 2.0199523e-07 -3.5158317e-07 -8.8608122e-08 1.046177e-06 -2603.8021 0 Loop time of 1.85703 on 1 procs for 857 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.78250645 -2603.80212217 -2603.80212217 Force two-norm initial, final = 9.7725 1.77328e-09 Force max component initial, final = 8.32918 6.98704e-10 Final line search alpha, max atom move = 1 6.98704e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 77.01 Neigh | 0.16882 | 0.16882 | 0.16882 | 0.0 | 9.09 Comm | 0.093224 | 0.093224 | 0.093224 | 0.0 | 5.02 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.05 Other | | 0.1637 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 143 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 : 47047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47047 -2603.4205 -2603.4205 3021.0404 -1953.993 3104.9349 7912.1792 -2603.4205 0 47100 -2603.4281 -2603.4281 -42.655203 -1.0513686 99.85794 -226.77218 -2603.4281 0 47200 -2603.4285 -2603.4285 11.365325 6.8188336 10.021121 17.25602 -2603.4285 0 47300 -2603.4285 -2603.4285 1.1892155 1.9883667 0.98017943 0.59910035 -2603.4285 0 47400 -2603.4285 -2603.4285 11.922466 -0.62434418 28.824386 7.567356 -2603.4285 0 47500 -2603.4285 -2603.4285 0.0098194281 0.037375504 0.016609482 -0.024526702 -2603.4285 0 47600 -2603.4285 -2603.4285 0.00084180668 0.00058327483 0.00065057703 0.0012915682 -2603.4285 0 47694 -2603.4285 -2603.4285 1.199529e-05 2.7526946e-05 3.2607117e-05 -2.4148193e-05 -2603.4285 0 Loop time of 1.25349 on 1 procs for 647 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 = -2603.42052179 -2603.42854665 -2603.42854665 Force two-norm initial, final = 6.11971 3.30277e-08 Force max component initial, final = 5.28523 2.1783e-08 Final line search alpha, max atom move = 1 2.1783e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91404 | 0.91404 | 0.91404 | 0.0 | 72.92 Neigh | 0.18632 | 0.18632 | 0.18632 | 0.0 | 14.86 Comm | 0.045635 | 0.045635 | 0.045635 | 0.0 | 3.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Other | | 0.1066 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 124 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 : 47694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47694 -2603.2812 -2603.2812 1098.7988 -905.30194 1159.2068 3042.4915 -2603.2812 0 47700 -2603.2821 -2603.2821 110.57835 -370.58683 883.53551 -181.21364 -2603.2821 0 47800 -2603.2825 -2603.2825 -6.8661063 1.3366961 -4.9510856 -16.983929 -2603.2825 0 47900 -2603.2825 -2603.2825 1.2385792 1.2956026 -0.085891865 2.5060268 -2603.2825 0 48000 -2603.2825 -2603.2825 0.72217923 0.27995469 0.69218384 1.1943992 -2603.2825 0 48100 -2603.2825 -2603.2825 -0.0039280845 -0.11148405 -0.30018134 0.39988114 -2603.2825 0 48200 -2603.2825 -2603.2825 0.00049751647 -0.0089938484 -0.0019129767 0.012399374 -2603.2825 0 48244 -2603.2825 -2603.2825 -0.028422311 -0.083911019 0.0086231834 -0.0099790984 -2603.2825 0 Loop time of 1.13606 on 1 procs for 550 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 = -2603.28124882 -2603.28248729 -2603.28248729 Force two-norm initial, final = 2.37437 5.72606e-05 Force max component initial, final = 2.03255 5.60601e-05 Final line search alpha, max atom move = 1 5.60601e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79859 | 0.79859 | 0.79859 | 0.0 | 70.29 Neigh | 0.18261 | 0.18261 | 0.18261 | 0.0 | 16.07 Comm | 0.062053 | 0.062053 | 0.062053 | 0.0 | 5.46 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.09199 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48244 -2603.369 -2603.369 -705.98983 311.21205 -677.72918 -1751.4524 -2603.369 0 48300 -2603.3694 -2603.3694 -116.89093 -27.964494 -78.081639 -244.62665 -2603.3694 0 48400 -2603.3694 -2603.3694 -23.894296 -34.514774 -19.011104 -18.157009 -2603.3694 0 48500 -2603.3694 -2603.3694 2.5768897 0.89311447 3.3233622 3.5141923 -2603.3694 0 48600 -2603.3694 -2603.3694 0.099343846 -0.35316347 0.69492658 -0.043731573 -2603.3694 0 48700 -2603.3694 -2603.3694 -0.1088029 -0.21377765 -0.057604486 -0.05502656 -2603.3694 0 48800 -2603.3694 -2603.3694 -0.13663611 -0.024687047 -0.17176802 -0.21345327 -2603.3694 0 48900 -2603.3694 -2603.3694 -0.01082513 -0.065928324 0.075329306 -0.041876371 -2603.3694 0 49000 -2603.3694 -2603.3694 0.0015224241 0.002279947 0.00072479748 0.0015625278 -2603.3694 0 49100 -2603.3694 -2603.3694 5.3740174e-07 1.2465507e-05 -1.0400825e-05 -4.52477e-07 -2603.3694 0 49150 -2603.3694 -2603.3694 -5.7514602e-06 -4.9852706e-06 -5.7186089e-06 -6.5505012e-06 -2603.3694 0 Loop time of 2.95429 on 1 procs for 906 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 = -2603.36900256 -2603.36938912 -2603.36938912 Force two-norm initial, final = 1.33318 6.7246e-09 Force max component initial, final = 1.17011 4.37627e-09 Final line search alpha, max atom move = 1 4.37627e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4186 | 2.4186 | 2.4186 | 0.0 | 81.87 Neigh | 0.15701 | 0.15701 | 0.15701 | 0.0 | 5.31 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 3.83 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.04 Other | | 0.2641 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49150 -2603.6802 -2603.6802 -2472.3552 1519.5673 -2480.7218 -6455.911 -2603.6802 0 49200 -2603.6854 -2603.6854 -237.83787 -575.18526 24.135695 -162.46404 -2603.6854 0 49300 -2603.6856 -2603.6856 -5.3935141 -9.2602355 -8.434971 1.5146643 -2603.6856 0 49400 -2603.6856 -2603.6856 4.6870519 -3.4621987 17.888033 -0.36467841 -2603.6856 0 49500 -2603.6856 -2603.6856 -0.75424757 -0.49091762 -0.69379805 -1.078027 -2603.6856 0 49600 -2603.6856 -2603.6856 -0.00033524297 0.0027042197 -0.0020513505 -0.0016585981 -2603.6856 0 49700 -2603.6856 -2603.6856 -0.00046998447 -0.00078596497 -0.00045616481 -0.00016782362 -2603.6856 0 49744 -2603.6856 -2603.6856 -4.5683123e-06 -4.9255858e-06 -4.9630521e-06 -3.8162989e-06 -2603.6856 0 Loop time of 2.31397 on 1 procs for 594 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 = -2603.6801566 -2603.68557386 -2603.68557386 Force two-norm initial, final = 4.96098 6.94109e-09 Force max component initial, final = 4.31296 3.31539e-09 Final line search alpha, max atom move = 1 3.31539e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6694 | 1.6694 | 1.6694 | 0.0 | 72.15 Neigh | 0.29648 | 0.29648 | 0.29648 | 0.0 | 12.81 Comm | 0.088013 | 0.088013 | 0.088013 | 0.0 | 3.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.2592 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49744 -2604.2056 -2604.2056 -3941.8208 3045.4288 -4238.9797 -10631.911 -2604.2056 0 49800 -2604.2202 -2604.2202 -334.65967 -1145.2699 -295.26683 436.55772 -2604.2202 0 49900 -2604.2208 -2604.2208 -9.5729561 -4.8074361 -14.4755 -9.4359321 -2604.2208 0 50000 -2604.2208 -2604.2208 -1.9757557 -1.7407328 -2.0541387 -2.1323955 -2604.2208 0 50100 -2604.2208 -2604.2208 0.55330447 1.5996307 3.0475431 -2.9872604 -2604.2208 0 50142 -2604.2208 -2604.2208 -0.61770395 -0.34270058 -1.019897 -0.49051434 -2604.2208 0 Loop time of 1.64758 on 1 procs for 398 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 = -2604.20559568 -2604.22081859 -2604.22081859 Force two-norm initial, final = 8.29603 0.000810089 Force max component initial, final = 7.10218 0.000681221 Final line search alpha, max atom move = 1 0.000681221 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 64.12 Neigh | 0.33366 | 0.33366 | 0.33366 | 0.0 | 20.25 Comm | 0.071852 | 0.071852 | 0.071852 | 0.0 | 4.36 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.03 Other | | 0.1849 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 132 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 : 50142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50142 -2604.9182 -2604.9182 -5309.8903 4070.5325 -5916.9703 -14083.233 -2604.9182 0 50200 -2604.9447 -2604.9447 -1.086657 -154.46066 -88.330403 239.53109 -2604.9447 0 50300 -2604.9458 -2604.9458 -3.2001607 5.6957474 1.972124 -17.268353 -2604.9458 0 50400 -2604.9458 -2604.9458 -10.552764 8.0034607 -20.491129 -19.170623 -2604.9458 0 50500 -2604.9458 -2604.9458 -3.5672071 -0.97515234 -3.1229239 -6.603545 -2604.9458 0 50600 -2604.9458 -2604.9458 4.0054924 2.1591306 4.7956962 5.0616505 -2604.9458 0 50700 -2604.9458 -2604.9458 -0.098788585 0.25598798 -0.024019305 -0.52833443 -2604.9458 0 50800 -2604.9458 -2604.9458 0.084169568 -0.27867242 -0.091503285 0.6226844 -2604.9458 0 50900 -2604.9458 -2604.9458 0.0024939205 -0.0057799462 -0.0047713989 0.018033106 -2604.9458 0 51000 -2604.9458 -2604.9458 -0.0019830934 -0.0023906523 -0.0021943114 -0.0013643166 -2604.9458 0 51100 -2604.9458 -2604.9458 -1.5330948e-06 8.2498717e-06 2.9121051e-06 -1.5761261e-05 -2604.9458 0 51200 -2604.9458 -2604.9458 -4.6137565e-07 -1.6232441e-07 -2.6798244e-07 -9.5382011e-07 -2604.9458 0 51257 -2604.9458 -2604.9458 2.0517589e-07 3.3053159e-07 1.6213165e-07 1.2286443e-07 -2604.9458 0 Loop time of 4.89747 on 1 procs for 1115 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 = -2604.91823399 -2604.94584465 -2604.94584465 Force two-norm initial, final = 11.0773 2.76536e-10 Force max component initial, final = 9.40637 2.20707e-10 Final line search alpha, max atom move = 1 2.20707e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9717 | 3.9717 | 3.9717 | 0.0 | 81.10 Neigh | 0.35042 | 0.35042 | 0.35042 | 0.0 | 7.16 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 3.23 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.012727 | 0.012727 | 0.012727 | 0.0 | 0.26 Other | | 0.4041 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 144 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51257 -2605.7667 -2605.7667 -6215.5731 5403.3514 -7573.8711 -16476.2 -2605.7667 0 51300 -2605.8033 -2605.8033 119.50263 65.687946 298.68413 -5.8641744 -2605.8033 0 51400 -2605.8053 -2605.8053 4.7066797 38.681866 -59.612895 35.051069 -2605.8053 0 51500 -2605.8054 -2605.8054 -0.51818148 23.299664 -21.885061 -2.9691469 -2605.8054 0 51600 -2605.8054 -2605.8054 3.2783581 0.3982765 3.7498309 5.6869668 -2605.8054 0 51700 -2605.8054 -2605.8054 1.2415371 -3.5408867 -0.24882 7.5143181 -2605.8054 0 51800 -2605.8054 -2605.8054 -0.1582476 -0.16855205 -0.10648198 -0.19970877 -2605.8054 0 51900 -2605.8054 -2605.8054 -0.00011560751 0.00096874977 0.00062862883 -0.0019442011 -2605.8054 0 52000 -2605.8054 -2605.8054 5.6862629e-06 -1.4564358e-06 -1.4928643e-05 3.3443867e-05 -2605.8054 0 52048 -2605.8054 -2605.8054 3.3212463e-07 4.2654789e-07 2.4825955e-07 3.2156643e-07 -2605.8054 0 Loop time of 3.10813 on 1 procs for 791 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 = -2605.76674555 -2605.8053714 -2605.8053714 Force two-norm initial, final = 13.2365 5.37456e-10 Force max component initial, final = 11.0026 2.84746e-10 Final line search alpha, max atom move = 1 2.84746e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2004 | 2.2004 | 2.2004 | 0.0 | 70.79 Neigh | 0.4737 | 0.4737 | 0.4737 | 0.0 | 15.24 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 3.22 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.03 Other | | 0.3328 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 140 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 : 52048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52048 -2606.6632 -2606.6632 -6692.6991 6704.7854 -9104.0515 -17678.831 -2606.6632 0 52100 -2606.7048 -2606.7048 437.14508 -845.72284 571.18127 1585.9768 -2606.7048 0 52200 -2606.7063 -2606.7063 33.569374 13.906214 -45.891389 132.6933 -2606.7063 0 52300 -2606.7063 -2606.7063 -6.2454545 -2.3528581 -2.9427836 -13.440722 -2606.7063 0 52400 -2606.7063 -2606.7063 2.1406229 -4.2752107 7.2646755 3.4324038 -2606.7063 0 52500 -2606.7063 -2606.7063 1.3024948 2.8878794 -5.0292637 6.0488688 -2606.7063 0 52560 -2606.7063 -2606.7063 0.076920375 0.093288282 0.10613302 0.031339827 -2606.7063 0 Loop time of 2.07405 on 1 procs for 512 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 = -2606.66321665 -2606.70631434 -2606.70631434 Force two-norm initial, final = 14.604 0.000112002 Force max component initial, final = 11.8031 7.08509e-05 Final line search alpha, max atom move = 1 7.08509e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3801 | 1.3801 | 1.3801 | 0.0 | 66.54 Neigh | 0.36197 | 0.36197 | 0.36197 | 0.0 | 17.45 Comm | 0.090174 | 0.090174 | 0.090174 | 0.0 | 4.35 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.03 Other | | 0.2411 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 Neighbor list builds = 176 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 : 52560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52560 -2607.4606 -2607.4606 -5673.2972 8223.8534 -10348.567 -14895.178 -2607.4606 0 52600 -2607.4917 -2607.4917 435.39734 967.54768 -114.45912 453.10345 -2607.4917 0 52700 -2607.4937 -2607.4937 -103.10856 -53.867979 -166.85279 -88.604901 -2607.4937 0 52800 -2607.4937 -2607.4937 9.3306082 26.394026 -25.734168 27.331966 -2607.4937 0 52900 -2607.4937 -2607.4937 -0.55762377 0.57307281 -1.838074 -0.40787013 -2607.4937 0 53000 -2607.4937 -2607.4937 1.8036021 -0.13784102 0.75597905 4.7926683 -2607.4937 0 53100 -2607.4937 -2607.4937 -0.081537946 -0.1024509 -0.11271593 -0.02944701 -2607.4937 0 53200 -2607.4937 -2607.4937 -0.0058782666 0.033554362 0.025557497 -0.076746658 -2607.4937 0 53300 -2607.4937 -2607.4937 0.0016082711 -0.0033946158 -0.0002720318 0.0084914609 -2607.4937 0 53400 -2607.4937 -2607.4937 1.2909552e-05 -1.7034071e-05 3.2972641e-05 2.2790086e-05 -2607.4937 0 53425 -2607.4937 -2607.4937 1.5144323e-06 2.3230014e-06 2.2638929e-06 -4.3597354e-08 -2607.4937 0 Loop time of 2.84056 on 1 procs for 865 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 = -2607.46063129 -2607.49368959 -2607.49368959 Force two-norm initial, final = 13.7751 3.63298e-09 Force max component initial, final = 9.94237 1.54993e-09 Final line search alpha, max atom move = 1 1.54993e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1431 | 2.1431 | 2.1431 | 0.0 | 75.45 Neigh | 0.31415 | 0.31415 | 0.31415 | 0.0 | 11.06 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 4.00 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.04 Other | | 0.2683 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 Neighbor list builds = 162 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 : 53425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53425 -2607.9406 -2607.9406 -3292.3856 9880.3482 -10985.04 -8772.4654 -2607.9406 0 53500 -2607.9531 -2607.9531 30.573457 -51.087456 96.37984 46.427988 -2607.9531 0 53600 -2607.9533 -2607.9533 -30.831296 3.2311653 -37.989749 -57.735303 -2607.9533 0 53700 -2607.9533 -2607.9533 0.04947598 -2.552693 -1.0492146 3.7503355 -2607.9533 0 53800 -2607.9533 -2607.9533 -0.033886024 0.57496423 -0.23847826 -0.43814404 -2607.9533 0 53900 -2607.9533 -2607.9533 0.11922698 -0.19866254 0.36611644 0.19022705 -2607.9533 0 54000 -2607.9533 -2607.9533 0.0061702339 -0.014746845 0.026369107 0.0068884397 -2607.9533 0 54100 -2607.9533 -2607.9533 0.0020228942 0.0022551273 0.0038004204 1.3135024e-05 -2607.9533 0 54196 -2607.9533 -2607.9533 3.4346029e-05 3.2431551e-05 3.4303493e-05 3.6303043e-05 -2607.9533 0 Loop time of 2.85621 on 1 procs for 771 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 = -2607.94056201 -2607.95329695 -2607.95329695 Force two-norm initial, final = 11.6654 4.71787e-08 Force max component initial, final = 7.33101 2.42282e-08 Final line search alpha, max atom move = 1 2.42282e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0164 | 2.0164 | 2.0164 | 0.0 | 70.60 Neigh | 0.34764 | 0.34764 | 0.34764 | 0.0 | 12.17 Comm | 0.18555 | 0.18555 | 0.18555 | 0.0 | 6.50 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.03 Other | | 0.3055 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54196 -2607.8514 -2607.8514 752.92208 11084.539 -10807.646 1981.873 -2607.8514 0 54200 -2607.8535 -2607.8535 1426.7095 -159.29484 2931.9089 1507.5145 -2607.8535 0 54300 -2607.8539 -2607.8539 -8.4505319 -12.250046 -4.7501001 -8.3514498 -2607.8539 0 54400 -2607.8539 -2607.8539 0.6914596 -0.27011928 2.7955433 -0.45104523 -2607.8539 0 54500 -2607.8539 -2607.8539 -3.8821048 -4.2828528 -4.1500227 -3.213439 -2607.8539 0 54600 -2607.8539 -2607.8539 0.47449856 0.70252871 0.22127229 0.49969466 -2607.8539 0 54700 -2607.8539 -2607.8539 0.0025416292 -0.006930647 0.011235071 0.0033204635 -2607.8539 0 54746 -2607.8539 -2607.8539 0.0018659037 0.010689619 -0.0087115906 0.0036196822 -2607.8539 0 Loop time of 2.31432 on 1 procs for 550 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 = -2607.8513897 -2607.85388639 -2607.85388639 Force two-norm initial, final = 10.4262 9.72595e-06 Force max component initial, final = 7.39661 7.13136e-06 Final line search alpha, max atom move = 1 7.13136e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5839 | 1.5839 | 1.5839 | 0.0 | 68.44 Neigh | 0.30583 | 0.30583 | 0.30583 | 0.0 | 13.21 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 5.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.03 Other | | 0.3065 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54746 -2607.0095 -2607.0095 6203.8575 11561.868 -9604.057 16653.762 -2607.0095 0 54800 -2607.0459 -2607.0459 -213.73226 226.43853 -637.76728 -229.86802 -2607.0459 0 54900 -2607.0472 -2607.0472 31.204898 41.098449 23.482093 29.034153 -2607.0472 0 55000 -2607.0473 -2607.0473 -64.532501 -79.214898 -83.96202 -30.420584 -2607.0473 0 55100 -2607.0473 -2607.0473 -3.8991187 -0.62418655 -3.3047289 -7.7684406 -2607.0473 0 55200 -2607.0473 -2607.0473 -0.56199405 -0.51871484 -0.48684435 -0.68042297 -2607.0473 0 55300 -2607.0473 -2607.0473 -0.060969001 0.3135651 -0.10448228 -0.39198983 -2607.0473 0 55400 -2607.0473 -2607.0473 -0.040896975 -0.0079032895 -0.073061937 -0.0417257 -2607.0473 0 55500 -2607.0473 -2607.0473 -5.3583901e-06 2.0038167e-05 0.00010037839 -0.00013649173 -2607.0473 0 55592 -2607.0473 -2607.0473 7.4951147e-07 -5.1705833e-08 1.0334232e-06 1.266817e-06 -2607.0473 0 Loop time of 3.37495 on 1 procs for 846 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 = -2607.00949946 -2607.04727592 -2607.04727592 Force two-norm initial, final = 15.5156 1.09791e-09 Force max component initial, final = 11.1132 8.453e-10 Final line search alpha, max atom move = 1 8.453e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6362 | 2.6362 | 2.6362 | 0.0 | 78.11 Neigh | 0.34565 | 0.34565 | 0.34565 | 0.0 | 10.24 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 3.76 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.03 Other | | 0.2649 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 168 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 : 55592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55592 -2605.4337 -2605.4337 11825.512 10756.266 -7646.4955 32366.766 -2605.4337 0 55600 -2605.5252 -2605.5252 7423.5859 4332.3157 11471.556 6466.8856 -2605.5252 0 55700 -2605.5624 -2605.5624 -1005.3904 -884.7647 -1049.9691 -1081.4375 -2605.5624 0 55800 -2605.5629 -2605.5629 157.7352 224.27744 65.976558 182.95159 -2605.5629 0 55900 -2605.5629 -2605.5629 -3.1164855 -45.201702 6.9130724 28.939173 -2605.5629 0 56000 -2605.5629 -2605.5629 -4.0134743 -9.4628568 15.7347 -18.312266 -2605.5629 0 56100 -2605.5629 -2605.5629 -0.19187506 0.63752333 -0.68135265 -0.53179587 -2605.5629 0 56200 -2605.5629 -2605.5629 -0.0075783316 -0.0058292648 -0.0065607043 -0.010345026 -2605.5629 0 56300 -2605.5629 -2605.5629 5.7868327e-06 0.00013920773 0.0001931614 -0.00031500863 -2605.5629 0 56400 -2605.5629 -2605.5629 4.2428363e-07 3.4220158e-08 4.2559408e-07 8.1303665e-07 -2605.5629 0 56446 -2605.5629 -2605.5629 -4.665086e-08 -2.7974031e-08 -1.7982223e-08 -9.3996327e-08 -2605.5629 0 Loop time of 3.79161 on 1 procs for 854 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.43369364 -2605.5629194 -2605.5629194 Force two-norm initial, final = 24.623 7.06781e-11 Force max component initial, final = 21.6027 6.27293e-11 Final line search alpha, max atom move = 1 6.27293e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6894 | 2.6894 | 2.6894 | 0.0 | 70.93 Neigh | 0.55145 | 0.55145 | 0.55145 | 0.0 | 14.54 Comm | 0.1863 | 0.1863 | 0.1863 | 0.0 | 4.91 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.03 Other | | 0.3631 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 234 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 : 56446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56446 -2603.3593 -2603.3593 16303.831 8747.0032 -5441.2026 45605.691 -2603.3593 0 56500 -2603.5879 -2603.5879 859.56565 3242.6126 2311.7923 -2975.708 -2603.5879 0 56600 -2603.5971 -2603.5971 -12.019395 15.578403 -82.462922 30.826334 -2603.5971 0 56700 -2603.5972 -2603.5972 9.9426057 -54.623195 9.691935 74.759077 -2603.5972 0 56800 -2603.5972 -2603.5972 -5.342459 0.39631953 -7.6298716 -8.793825 -2603.5972 0 56900 -2603.5972 -2603.5972 -3.3655853 4.7471841 -4.2264837 -10.617456 -2603.5972 0 57000 -2603.5972 -2603.5972 1.2838606 3.5031024 2.421897 -2.0734178 -2603.5972 0 57100 -2603.5972 -2603.5972 0.42356646 0.85381734 0.90597015 -0.48908812 -2603.5972 0 57200 -2603.5972 -2603.5972 0.030996187 0.044019173 0.015229705 0.033739683 -2603.5972 0 57300 -2603.5972 -2603.5972 2.403605e-05 -2.8986355e-05 -0.00010932511 0.00021041961 -2603.5972 0 57302 -2603.5972 -2603.5972 0.0034133416 0.0012228628 0.0061846117 0.0028325502 -2603.5972 0 Loop time of 3.42137 on 1 procs for 856 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 = -2603.359325 -2603.59720433 -2603.59720433 Force two-norm initial, final = 33.0652 4.63023e-06 Force max component initial, final = 30.4497 4.13178e-06 Final line search alpha, max atom move = 1 4.13178e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6618 | 2.6618 | 2.6618 | 0.0 | 77.80 Neigh | 0.4124 | 0.4124 | 0.4124 | 0.0 | 12.05 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 4.08 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.03 Other | | 0.2062 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 176 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 : 57302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57302 -2601.0949 -2601.0949 18523.762 6076.3813 -3534.7071 53029.61 -2601.0949 0 57400 -2601.402 -2601.402 16.173202 -76.865087 -223.02054 348.40523 -2601.402 0 57500 -2601.4033 -2601.4033 91.354516 137.26957 90.372883 46.421095 -2601.4033 0 57600 -2601.4034 -2601.4034 -12.894402 -18.338214 -1.6722746 -18.672717 -2601.4034 0 57700 -2601.4034 -2601.4034 -3.506548 -2.4125504 -2.47136 -5.6357338 -2601.4034 0 57800 -2601.4034 -2601.4034 0.48899705 1.2750771 0.68841043 -0.49649641 -2601.4034 0 57900 -2601.4034 -2601.4034 -0.45825131 -0.66203217 -0.41610759 -0.29661417 -2601.4034 0 58000 -2601.4034 -2601.4034 -0.035221354 -0.40505158 -0.22850977 0.52789729 -2601.4034 0 58100 -2601.4034 -2601.4034 0.10437797 -0.039573482 0.39182016 -0.039112775 -2601.4034 0 58200 -2601.4034 -2601.4034 3.0722194e-05 8.1383499e-05 -0.00021352269 0.00022430577 -2601.4034 0 58208 -2601.4034 -2601.4034 0.00047364939 0.00068375586 -0.002707726 0.0034449183 -2601.4034 0 Loop time of 4.23658 on 1 procs for 906 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 = -2601.09492999 -2601.4034103 -2601.4034103 Force two-norm initial, final = 37.8769 2.98683e-06 Force max component initial, final = 35.4245 2.30099e-06 Final line search alpha, max atom move = 1 2.30099e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0434 | 3.0434 | 3.0434 | 0.0 | 71.84 Neigh | 0.64197 | 0.64197 | 0.64197 | 0.0 | 15.15 Comm | 0.2273 | 0.2273 | 0.2273 | 0.0 | 5.37 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.03 Other | | 0.3223 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 205 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 : 58208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58208 -2598.8687 -2598.8687 19164.31 3752.4325 -2059.7657 55800.263 -2598.8687 0 58300 -2599.1947 -2599.1947 1395.3599 2655.7873 176.45113 1353.8412 -2599.1947 0 58400 -2599.1967 -2599.1967 -6.6895599 38.070401 -37.31023 -20.828851 -2599.1967 0 58500 -2599.1967 -2599.1967 0.71908438 9.891787 -11.951151 4.216617 -2599.1967 0 58600 -2599.1967 -2599.1967 -2.0993826 -1.0912262 -4.1226054 -1.0843161 -2599.1967 0 58700 -2599.1967 -2599.1967 0.47207365 0.74516279 1.4961258 -0.8250676 -2599.1967 0 58704 -2599.1967 -2599.1967 -0.2667956 -0.21254311 0.33279768 -0.92064137 -2599.1967 0 Loop time of 2.10018 on 1 procs for 496 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 = -2598.86873687 -2599.19674016 -2599.19674016 Force two-norm initial, final = 39.5798 0.00068978 Force max component initial, final = 37.2975 0.000615316 Final line search alpha, max atom move = 1 0.000615316 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4447 | 1.4447 | 1.4447 | 0.0 | 68.79 Neigh | 0.39859 | 0.39859 | 0.39859 | 0.0 | 18.98 Comm | 0.083024 | 0.083024 | 0.083024 | 0.0 | 3.95 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.03 Other | | 0.1731 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 144 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 : 58704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58704 -2596.8118 -2596.8118 17932.236 1060.5829 -1147.8061 53883.93 -2596.8118 0 58800 -2597.1126 -2597.1126 -426.83433 -1835.7232 748.49024 -193.27007 -2597.1126 0 58900 -2597.1139 -2597.1139 -173.73158 -110.18676 -209.98173 -201.02625 -2597.1139 0 59000 -2597.1139 -2597.1139 -5.5388037 6.1425062 -21.839579 -0.91933812 -2597.1139 0 59100 -2597.1139 -2597.1139 0.033928185 -5.7404926 -8.4944141 14.336691 -2597.1139 0 59200 -2597.1139 -2597.1139 -0.33104659 0.24814063 -2.0185301 0.77724964 -2597.1139 0 59300 -2597.1139 -2597.1139 -0.087402221 0.21894524 0.013014211 -0.49416612 -2597.1139 0 59400 -2597.1139 -2597.1139 -0.0075114412 0.0096581617 0.035017613 -0.067210098 -2597.1139 0 59500 -2597.1139 -2597.1139 0.0028079528 0.0032767592 0.0018861179 0.0032609814 -2597.1139 0 59600 -2597.1139 -2597.1139 0.00066395958 0.00015702755 0.001239597 0.00059525416 -2597.1139 0 59700 -2597.1139 -2597.1139 1.0130522e-07 4.2763688e-06 1.4758061e-06 -5.4482593e-06 -2597.1139 0 59800 -2597.1139 -2597.1139 2.816179e-07 1.561106e-07 1.0091035e-07 5.8783276e-07 -2597.1139 0 59900 -2597.1139 -2597.1139 4.8511519e-08 2.9512018e-08 7.5842021e-08 4.0180517e-08 -2597.1139 0 59909 -2597.1139 -2597.1139 4.7124942e-09 4.3549375e-08 1.3789758e-08 -4.3201651e-08 -2597.1139 0 Loop time of 4.67794 on 1 procs for 1205 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 = -2596.81177198 -2597.11393176 -2597.11393176 Force two-norm initial, final = 38.1138 4.80818e-11 Force max component initial, final = 36.0398 2.91494e-11 Final line search alpha, max atom move = 1 2.91494e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4023 | 3.4023 | 3.4023 | 0.0 | 72.73 Neigh | 0.57133 | 0.57133 | 0.57133 | 0.0 | 12.21 Comm | 0.19218 | 0.19218 | 0.19218 | 0.0 | 4.11 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.014774 | 0.014774 | 0.014774 | 0.0 | 0.32 Other | | 0.4969 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 242 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 : 59909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59909 -2594.9712 -2594.9712 16509.689 -111.65505 -527.13339 50167.856 -2594.9712 0 60000 -2595.2287 -2595.2287 838.83075 1111.1237 1352.2774 53.091174 -2595.2287 0 60100 -2595.2296 -2595.2296 2.7462583 41.382688 -34.117305 0.97339177 -2595.2296 0 60200 -2595.2297 -2595.2297 -3.9623259 10.871228 -4.3216987 -18.436507 -2595.2297 0 60300 -2595.2297 -2595.2297 -3.2535345 -6.3006555 -0.79691511 -2.6630327 -2595.2297 0 60400 -2595.2297 -2595.2297 0.2577718 0.40597512 1.890232 -1.5228917 -2595.2297 0 60499 -2595.2297 -2595.2297 0.012399235 0.016345721 0.020482352 0.00036963101 -2595.2297 0 Loop time of 3.05879 on 1 procs for 590 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 = -2594.97117283 -2595.22965677 -2595.22965677 Force two-norm initial, final = 35.4234 1.83655e-05 Force max component initial, final = 33.5754 1.37154e-05 Final line search alpha, max atom move = 1 1.37154e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0199 | 2.0199 | 2.0199 | 0.0 | 66.04 Neigh | 0.58326 | 0.58326 | 0.58326 | 0.0 | 19.07 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 4.36 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.03 Other | | 0.3212 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 202 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 : 60499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60499 -2593.368 -2593.368 14707.586 -988.16292 -186.14867 45297.069 -2593.368 0 60500 -2593.3808 -2593.3808 -10122.224 -11411.104 -10864.548 -8091.0188 -2593.3808 0 60600 -2593.5755 -2593.5755 -498.09549 522.012 -806.62302 -1209.6754 -2593.5755 0 60700 -2593.5761 -2593.5761 -70.762181 169.76116 -288.37327 -93.674426 -2593.5761 0 60800 -2593.5762 -2593.5762 -19.052922 -27.564243 -15.768227 -13.826297 -2593.5762 0 60900 -2593.5762 -2593.5762 1.7261565 3.8919697 0.098838654 1.1876611 -2593.5762 0 61000 -2593.5762 -2593.5762 -13.399863 -23.480457 -3.707719 -13.011413 -2593.5762 0 61100 -2593.5762 -2593.5762 0.02001218 -0.10486693 0.06790416 0.096999306 -2593.5762 0 61200 -2593.5762 -2593.5762 0.015029765 0.0068814232 0.023693606 0.014514265 -2593.5762 0 61300 -2593.5762 -2593.5762 1.357651e-06 6.4261543e-06 4.3363895e-06 -6.6895908e-06 -2593.5762 0 61398 -2593.5762 -2593.5762 -2.5952956e-07 8.3489398e-07 -1.2954931e-06 -3.1798951e-07 -2593.5762 0 Loop time of 3.80489 on 1 procs for 899 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 = -2593.36804033 -2593.57619869 -2593.57619869 Force two-norm initial, final = 31.9342 1.21418e-09 Force max component initial, final = 30.3339 8.67982e-10 Final line search alpha, max atom move = 1 8.67982e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7787 | 2.7787 | 2.7787 | 0.0 | 73.03 Neigh | 0.56725 | 0.56725 | 0.56725 | 0.0 | 14.91 Comm | 0.17137 | 0.17137 | 0.17137 | 0.0 | 4.50 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.03 Other | | 0.2859 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 267 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 : 61398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61398 -2592.0017 -2592.0017 12546.554 -1552.7074 -25.909029 39218.279 -2592.0017 0 61400 -2592.0142 -2592.0142 2102.3215 6899.5188 6667.0825 -7259.6368 -2592.0142 0 61500 -2592.1594 -2592.1594 79.735832 328.8896 -155.13729 65.455183 -2592.1594 0 61600 -2592.1596 -2592.1596 -24.661273 -19.724897 -28.09656 -26.162361 -2592.1596 0 61700 -2592.1596 -2592.1596 8.2042326 14.150715 51.528508 -41.066525 -2592.1596 0 61800 -2592.1596 -2592.1596 3.3892214 7.9180516 -1.8013275 4.0509401 -2592.1596 0 61900 -2592.1596 -2592.1596 0.067377849 0.41192803 -0.31106525 0.10127076 -2592.1596 0 61983 -2592.1596 -2592.1596 -0.039778373 0.062129097 0.081214252 -0.26267847 -2592.1596 0 Loop time of 2.73711 on 1 procs for 585 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 = -2592.00166554 -2592.15961284 -2592.15961284 Force two-norm initial, final = 27.6513 0.000204962 Force max component initial, final = 26.2779 0.000176005 Final line search alpha, max atom move = 1 0.000176005 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 61.33 Neigh | 0.67488 | 0.67488 | 0.67488 | 0.0 | 24.66 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 4.72 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.03 Other | | 0.2534 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 235 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 : 61983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61983 -2590.8576 -2590.8576 10425.26 -1892.3199 70.763389 33097.336 -2590.8576 0 62000 -2590.9549 -2590.9549 -1133.3489 -1443.7489 -1084.3358 -871.96216 -2590.9549 0 62100 -2590.9712 -2590.9712 -641.21052 -647.67966 66.712184 -1342.6641 -2590.9712 0 62200 -2590.9716 -2590.9716 -39.663514 -81.137828 -27.895991 -9.9567216 -2590.9716 0 62300 -2590.9716 -2590.9716 -24.064983 1.7508979 -52.604849 -21.340999 -2590.9716 0 62400 -2590.9716 -2590.9716 2.0561004 2.6618018 2.9011849 0.60531432 -2590.9716 0 62500 -2590.9716 -2590.9716 -0.64805098 0.69172599 -1.0609411 -1.5749378 -2590.9716 0 62600 -2590.9716 -2590.9716 -0.013259867 0.3970226 -0.92264854 0.48584634 -2590.9716 0 62700 -2590.9716 -2590.9716 -0.21971316 -0.30590654 1.9273644 -2.2805974 -2590.9716 0 62800 -2590.9716 -2590.9716 0.11065212 0.089280325 0.12005403 0.122622 -2590.9716 0 62900 -2590.9716 -2590.9716 0.00035814884 9.8597167e-05 -0.0010626881 0.0020385374 -2590.9716 0 63000 -2590.9716 -2590.9716 1.215229e-05 -2.8935303e-06 -2.0094104e-06 4.1359811e-05 -2590.9716 0 63021 -2590.9716 -2590.9716 4.7648962e-06 3.5658728e-06 -2.2832448e-06 1.3012061e-05 -2590.9716 0 Loop time of 4.33985 on 1 procs for 1038 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 = -2590.85763869 -2590.97164535 -2590.97164535 Force two-norm initial, final = 23.3446 1.58966e-08 Force max component initial, final = 22.1877 8.72301e-09 Final line search alpha, max atom move = 1 8.72301e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2029 | 3.2029 | 3.2029 | 0.0 | 73.80 Neigh | 0.49408 | 0.49408 | 0.49408 | 0.0 | 11.38 Comm | 0.1834 | 0.1834 | 0.1834 | 0.0 | 4.23 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.03 Other | | 0.4578 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 210 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 : 63021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63021 -2589.9236 -2589.9236 8392.7109 -2002.2837 32.405716 27148.011 -2589.9236 0 63100 -2590.0007 -2590.0007 237.89053 -52.578185 306.99576 459.25402 -2590.0007 0 63200 -2590.0012 -2590.0012 -69.051974 12.334557 -76.882171 -142.60831 -2590.0012 0 63300 -2590.0012 -2590.0012 -58.202284 -51.307847 -18.168896 -105.13011 -2590.0012 0 63400 -2590.0013 -2590.0013 -2.77195 -3.4049074 -3.8413407 -1.0696017 -2590.0013 0 63500 -2590.0013 -2590.0013 2.1539782 -0.28205173 4.3084255 2.4355609 -2590.0013 0 63600 -2590.0013 -2590.0013 -0.62331725 -1.0716474 0.13053511 -0.92883944 -2590.0013 0 63700 -2590.0013 -2590.0013 -1.1129161 0.40279206 -1.9999578 -1.7415826 -2590.0013 0 63800 -2590.0013 -2590.0013 -0.010962447 -0.049273405 0.028754376 -0.012368312 -2590.0013 0 63900 -2590.0013 -2590.0013 -0.00033473208 -0.00064055398 -5.4401801e-05 -0.00030924046 -2590.0013 0 63938 -2590.0013 -2590.0013 -1.6696455e-05 5.7009005e-05 1.8026452e-05 -0.00012512482 -2590.0013 0 Loop time of 3.38128 on 1 procs for 917 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 = -2589.92356112 -2590.00125152 -2590.00125152 Force two-norm initial, final = 19.1585 1.44904e-07 Force max component initial, final = 18.2073 8.39172e-08 Final line search alpha, max atom move = 1 8.39172e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4034 | 2.4034 | 2.4034 | 0.0 | 71.08 Neigh | 0.46743 | 0.46743 | 0.46743 | 0.0 | 13.82 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 4.72 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.03 Other | | 0.3494 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 204 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 : 63938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63938 -2589.1882 -2589.1882 6589.5026 -1766.6925 98.653404 21436.547 -2589.1882 0 64000 -2589.2362 -2589.2362 -686.14647 -519.69542 -1323.8598 -214.8842 -2589.2362 0 64100 -2589.2373 -2589.2373 67.71137 -34.966276 32.630325 205.47006 -2589.2373 0 64200 -2589.2373 -2589.2373 27.00983 32.625994 -2.1347247 50.538219 -2589.2373 0 64300 -2589.2373 -2589.2373 0.1368486 -0.49617893 -2.8368915 3.7436162 -2589.2373 0 64400 -2589.2373 -2589.2373 -1.3176562 -3.3156886 1.5234777 -2.1607578 -2589.2373 0 64500 -2589.2373 -2589.2373 -0.30057856 -0.23244988 -0.86552252 0.19623673 -2589.2373 0 64600 -2589.2373 -2589.2373 -0.33102881 0.093721086 -0.46013143 -0.62667608 -2589.2373 0 64700 -2589.2373 -2589.2373 0.003356257 0.018019448 0.012943487 -0.020894164 -2589.2373 0 64800 -2589.2373 -2589.2373 0.001188795 0.00074029057 -6.3365024e-05 0.0028894594 -2589.2373 0 64900 -2589.2373 -2589.2373 0.00038670953 0.0004194086 0.00061062287 0.00013009711 -2589.2373 0 64956 -2589.2373 -2589.2373 2.8565933e-06 5.4682396e-06 1.7868981e-06 1.3146422e-06 -2589.2373 0 Loop time of 4.43487 on 1 procs for 1018 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 = -2589.1881977 -2589.2373026 -2589.2373026 Force two-norm initial, final = 15.1311 5.87031e-09 Force max component initial, final = 14.382 3.66985e-09 Final line search alpha, max atom move = 1 3.66985e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4568 | 3.4568 | 3.4568 | 0.0 | 77.95 Neigh | 0.42737 | 0.42737 | 0.42737 | 0.0 | 9.64 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 3.34 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.03 Other | | 0.4007 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 168 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 : 64956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64956 -2588.6401 -2588.6401 4923.9879 -1291.6662 79.922872 15983.707 -2588.6401 0 65000 -2588.6668 -2588.6668 -84.947141 -211.66967 38.061501 -81.233252 -2588.6668 0 65100 -2588.6677 -2588.6677 -8.6199529 -83.65079 22.713935 35.076996 -2588.6677 0 65200 -2588.6677 -2588.6677 -6.75319 -2.4346492 -22.930484 5.1055635 -2588.6677 0 65300 -2588.6677 -2588.6677 -1.373276 -2.5952107 -0.29612086 -1.2284964 -2588.6677 0 65400 -2588.6677 -2588.6677 -0.11509433 0.22116615 -0.75404778 0.18759863 -2588.6677 0 65500 -2588.6677 -2588.6677 0.6769539 0.32097506 0.47352761 1.236359 -2588.6677 0 65600 -2588.6677 -2588.6677 -0.067887707 -0.073033764 -0.006757106 -0.12387225 -2588.6677 0 65700 -2588.6677 -2588.6677 0.00051411603 0.0028038062 -0.00281674 0.0015552818 -2588.6677 0 65800 -2588.6677 -2588.6677 1.0883402e-05 7.2704252e-06 1.2960567e-05 1.2419212e-05 -2588.6677 0 65822 -2588.6677 -2588.6677 -1.621821e-05 -2.1439326e-05 -2.868754e-05 1.4722339e-06 -2588.6677 0 Loop time of 3.48011 on 1 procs for 866 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 = -2588.640078 -2588.66772315 -2588.66772315 Force two-norm initial, final = 11.2753 2.4471e-08 Force max component initial, final = 10.7267 1.92562e-08 Final line search alpha, max atom move = 1 1.92562e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6426 | 2.6426 | 2.6426 | 0.0 | 75.93 Neigh | 0.38694 | 0.38694 | 0.38694 | 0.0 | 11.12 Comm | 0.17808 | 0.17808 | 0.17808 | 0.0 | 5.12 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.020203 | 0.020203 | 0.020203 | 0.0 | 0.58 Other | | 0.252 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 144 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 : 65822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65822 -2588.2724 -2588.2724 3157.0956 -1043.4163 88.715868 10425.987 -2588.2724 0 65900 -2588.2846 -2588.2846 3.3346875 -245.80897 182.034 73.779036 -2588.2846 0 66000 -2588.2847 -2588.2847 -44.720282 9.1925292 27.528412 -170.88179 -2588.2847 0 66100 -2588.2847 -2588.2847 3.4055796 2.2928286 5.1454357 2.7784744 -2588.2847 0 66200 -2588.2847 -2588.2847 1.4578579 -1.7068342 7.6506607 -1.5702529 -2588.2847 0 66289 -2588.2847 -2588.2847 -1.0495461 -0.7881203 -1.5536861 -0.80683194 -2588.2847 0 Loop time of 2.15015 on 1 procs for 467 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 = -2588.27236718 -2588.28472978 -2588.28472978 Force two-norm initial, final = 7.38039 0.00134268 Force max component initial, final = 6.99847 0.00104305 Final line search alpha, max atom move = 1 0.00104305 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 68.93 Neigh | 0.45315 | 0.45315 | 0.45315 | 0.0 | 21.08 Comm | 0.10427 | 0.10427 | 0.10427 | 0.0 | 4.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.03 Other | | 0.1099 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 158 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 : 66289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66289 -2588.0793 -2588.0793 1684.7598 -543.07617 35.536155 5561.8195 -2588.0793 0 66300 -2588.0821 -2588.0821 -271.95532 -125.86182 -350.75024 -339.25389 -2588.0821 0 66400 -2588.0828 -2588.0828 45.606886 125.02819 -73.720313 85.512779 -2588.0828 0 66500 -2588.0828 -2588.0828 3.0829137 -0.65840059 7.3445406 2.5626011 -2588.0828 0 66600 -2588.0828 -2588.0828 -1.8770947 6.6111695 2.917925 -15.160379 -2588.0828 0 66700 -2588.0828 -2588.0828 -0.77406632 -1.1920335 -0.25639075 -0.87377469 -2588.0828 0 66800 -2588.0828 -2588.0828 -0.45626882 -0.28902063 -0.26934013 -0.81044569 -2588.0828 0 66900 -2588.0828 -2588.0828 -0.15585676 -0.080334862 -0.19278162 -0.19445379 -2588.0828 0 66981 -2588.0828 -2588.0828 0.0017095019 0.00059031885 -0.00198313 0.0065213169 -2588.0828 0 Loop time of 1.97225 on 1 procs for 692 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 = -2588.07928914 -2588.08278698 -2588.08278698 Force two-norm initial, final = 3.93037 1.05858e-05 Force max component initial, final = 3.73394 4.37811e-06 Final line search alpha, max atom move = 1 4.37811e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5701 | 1.5701 | 1.5701 | 0.0 | 79.61 Neigh | 0.13617 | 0.13617 | 0.13617 | 0.0 | 6.90 Comm | 0.086558 | 0.086558 | 0.086558 | 0.0 | 4.39 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.1784 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 114 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 : 66981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66981 -2588.0579 -2588.0579 210.8571 132.74066 -191.7862 691.61685 -2588.0579 0 67000 -2588.0579 -2588.0579 -69.324726 -96.459889 28.827876 -140.34216 -2588.0579 0 67100 -2588.0579 -2588.0579 -3.6463121 -5.1321703 -7.5636983 1.7569324 -2588.0579 0 67200 -2588.0579 -2588.0579 0.015853804 -0.2147197 -0.020688463 0.28296958 -2588.0579 0 67222 -2588.0579 -2588.0579 -0.040184074 -0.059265522 -0.090074199 0.028787498 -2588.0579 0 Loop time of 0.948554 on 1 procs for 241 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 = -2588.057871 -2588.05792593 -2588.05792593 Force two-norm initial, final = 0.510852 9.24247e-05 Force max component initial, final = 0.464355 6.04772e-05 Final line search alpha, max atom move = 1 6.04772e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67882 | 0.67882 | 0.67882 | 0.0 | 71.56 Neigh | 0.13495 | 0.13495 | 0.13495 | 0.0 | 14.23 Comm | 0.034113 | 0.034113 | 0.034113 | 0.0 | 3.60 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.03 Other | | 0.1003 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67222 -2588.2065 -2588.2065 -1250.5979 355.04881 -19.90572 -4086.9368 -2588.2065 0 67300 -2588.2084 -2588.2084 -35.580308 -74.139397 57.127496 -89.729024 -2588.2084 0 67400 -2588.2084 -2588.2084 -2.5297024 -2.0843566 -1.6896726 -3.8150779 -2588.2084 0 67500 -2588.2084 -2588.2084 -0.86683258 -0.1574702 -0.50467513 -1.9383524 -2588.2084 0 67600 -2588.2084 -2588.2084 -0.27843794 -0.44876826 -0.65049499 0.26394942 -2588.2084 0 67700 -2588.2084 -2588.2084 0.0087388643 -0.0080406852 -0.017737085 0.051994363 -2588.2084 0 67800 -2588.2084 -2588.2084 0.0036652807 0.0035600684 0.018629698 -0.011193925 -2588.2084 0 67900 -2588.2084 -2588.2084 0.00069834943 -0.0052012233 5.7397074e-05 0.0072388745 -2588.2084 0 68000 -2588.2084 -2588.2084 -9.9349668e-07 -4.6368308e-06 -3.4607629e-06 5.1171037e-06 -2588.2084 0 68068 -2588.2084 -2588.2084 -2.1221762e-07 -5.2154369e-07 -4.3350215e-07 3.1839297e-07 -2588.2084 0 Loop time of 2.44275 on 1 procs for 846 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 = -2588.20650038 -2588.20843732 -2588.20843732 Force two-norm initial, final = 2.88309 7.31182e-10 Force max component initial, final = 2.74402 3.50148e-10 Final line search alpha, max atom move = 1 3.50148e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9034 | 1.9034 | 1.9034 | 0.0 | 77.92 Neigh | 0.20489 | 0.20489 | 0.20489 | 0.0 | 8.39 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 5.09 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.04 Other | | 0.2089 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 108 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 : 68068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68068 -2588.5287 -2588.5287 -2721.4591 664.54049 -150.01234 -8678.9056 -2588.5287 0 68100 -2588.5371 -2588.5371 92.810796 68.75625 23.763654 185.91248 -2588.5371 0 68200 -2588.5378 -2588.5378 -17.89683 -67.451342 -0.81526708 14.576121 -2588.5378 0 68300 -2588.5378 -2588.5378 0.87134479 2.3012753 -1.5573657 1.8701248 -2588.5378 0 68400 -2588.5378 -2588.5378 0.67876407 3.3974556 -1.2671255 -0.094037911 -2588.5378 0 68500 -2588.5378 -2588.5378 -0.0017196104 0.0012155755 0.096876017 -0.10325042 -2588.5378 0 68508 -2588.5378 -2588.5378 -0.35181043 -0.53301179 -0.15769622 -0.36472328 -2588.5378 0 Loop time of 1.78455 on 1 procs for 440 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 = -2588.52872411 -2588.53776648 -2588.53776648 Force two-norm initial, final = 6.12455 0.000481773 Force max component initial, final = 5.82677 0.000357799 Final line search alpha, max atom move = 1 0.000357799 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 74.44 Neigh | 0.22287 | 0.22287 | 0.22287 | 0.0 | 12.49 Comm | 0.092612 | 0.092612 | 0.092612 | 0.0 | 5.19 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.03 Other | | 0.1401 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 122 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 : 68508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68508 -2589.0312 -2589.0312 -4092.3989 1136.5586 -146.14558 -13267.61 -2589.0312 0 68600 -2589.0524 -2589.0524 -91.018403 -38.247443 -134.52555 -100.28221 -2589.0524 0 68700 -2589.0526 -2589.0526 22.179834 -23.596168 59.96961 30.166058 -2589.0526 0 68800 -2589.0526 -2589.0526 -1.515335 -2.4614495 2.3122772 -4.3968326 -2589.0526 0 68900 -2589.0526 -2589.0526 -0.14660754 -0.67034969 -0.79559533 1.0261224 -2589.0526 0 69000 -2589.0526 -2589.0526 -0.12953273 -0.19049393 -0.26012388 0.062019614 -2589.0526 0 69100 -2589.0526 -2589.0526 0.013576132 0.014267481 0.0097201822 0.016740733 -2589.0526 0 69178 -2589.0526 -2589.0526 0.038556881 0.040781405 0.044050367 0.03083887 -2589.0526 0 Loop time of 2.49871 on 1 procs for 670 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 = -2589.03115338 -2589.05258475 -2589.05258475 Force two-norm initial, final = 9.36629 5.08748e-05 Force max component initial, final = 8.90632 2.9565e-05 Final line search alpha, max atom move = 1 2.9565e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9419 | 1.9419 | 1.9419 | 0.0 | 77.72 Neigh | 0.2247 | 0.2247 | 0.2247 | 0.0 | 8.99 Comm | 0.065151 | 0.065151 | 0.065151 | 0.0 | 2.61 Output | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.71 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.03 Other | | 0.2485 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69178 -2589.7198 -2589.7198 -5553.9035 1344.0316 -104.42924 -17901.313 -2589.7198 0 69200 -2589.7544 -2589.7544 229.82788 314.23599 411.79958 -36.55193 -2589.7544 0 69300 -2589.7592 -2589.7592 -281.2484 -437.13624 -531.9281 125.31916 -2589.7592 0 69400 -2589.7593 -2589.7593 14.674199 49.156031 -15.433845 10.300411 -2589.7593 0 69500 -2589.7593 -2589.7593 -6.4104725 -27.003817 -47.379992 55.152392 -2589.7593 0 69600 -2589.7593 -2589.7593 -3.4832009 -3.2247312 -5.5080149 -1.7168568 -2589.7593 0 69700 -2589.7593 -2589.7593 -0.2551727 0.18742043 -0.5642328 -0.38870574 -2589.7593 0 69800 -2589.7593 -2589.7593 -0.38080255 -0.38576842 -0.29684363 -0.45979559 -2589.7593 0 69900 -2589.7593 -2589.7593 0.48534263 1.0750777 0.24150721 0.13944302 -2589.7593 0 70000 -2589.7593 -2589.7593 0.012749449 0.0053139054 0.013375932 0.019558509 -2589.7593 0 70100 -2589.7593 -2589.7593 3.8779666e-05 5.3962025e-05 9.4114764e-05 -3.1737791e-05 -2589.7593 0 70200 -2589.7593 -2589.7593 2.512638e-06 5.5883528e-06 -2.5462712e-06 4.4958326e-06 -2589.7593 0 70233 -2589.7593 -2589.7593 4.8822847e-07 1.8270426e-06 -3.4481196e-06 3.0857624e-06 -2589.7593 0 Loop time of 3.82452 on 1 procs for 1055 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 = -2589.71983111 -2589.75925964 -2589.75925964 Force two-norm initial, final = 12.6225 3.35672e-09 Force max component initial, final = 12.0144 2.31363e-09 Final line search alpha, max atom move = 1 2.31363e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.96 | 2.96 | 2.96 | 0.0 | 77.40 Neigh | 0.27338 | 0.27338 | 0.27338 | 0.0 | 7.15 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 3.26 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.03 Other | | 0.465 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 140 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 : 70233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70233 -2590.6047 -2590.6047 -6901.2295 1622.3682 11.094507 -22337.151 -2590.6047 0 70300 -2590.6653 -2590.6653 489.95356 503.17405 479.47512 487.21152 -2590.6653 0 70400 -2590.6675 -2590.6675 31.557018 62.152638 -13.272463 45.790879 -2590.6675 0 70500 -2590.6675 -2590.6675 -3.6483756 -6.2085081 7.3300825 -12.066701 -2590.6675 0 70600 -2590.6675 -2590.6675 -0.37279849 -1.2862224 1.9749287 -1.8071018 -2590.6675 0 70700 -2590.6675 -2590.6675 3.3300314 3.3121004 2.1064626 4.5715312 -2590.6675 0 70800 -2590.6675 -2590.6675 -0.1243515 0.17375606 -0.43616421 -0.11064635 -2590.6675 0 70885 -2590.6675 -2590.6675 -0.10432557 -0.26793403 0.036881336 -0.081924012 -2590.6675 0 Loop time of 2.50056 on 1 procs for 652 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 = -2590.60467043 -2590.6675141 -2590.6675141 Force two-norm initial, final = 15.7546 0.000284407 Force max component initial, final = 14.9875 0.000179708 Final line search alpha, max atom move = 1 0.000179708 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6002 | 1.6002 | 1.6002 | 0.0 | 63.99 Neigh | 0.48907 | 0.48907 | 0.48907 | 0.0 | 19.56 Comm | 0.096083 | 0.096083 | 0.096083 | 0.0 | 3.84 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.03 Other | | 0.3142 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 192 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 : 70885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70885 -2591.698 -2591.698 -8422.0609 1626.3435 -123.72606 -26768.8 -2591.698 0 70900 -2591.7758 -2591.7758 -6604.861 -3160.1711 -8381.3052 -8273.1067 -2591.7758 0 71000 -2591.7902 -2591.7902 38.351533 -9.8431446 59.544087 65.353658 -2591.7902 0 71100 -2591.7903 -2591.7903 -63.473479 -29.574955 -132.34112 -28.50436 -2591.7903 0 71200 -2591.7903 -2591.7903 2.8457534 -0.87535516 12.443397 -3.0307819 -2591.7903 0 71300 -2591.7903 -2591.7903 -0.59260746 -0.61493072 -0.13534293 -1.0275487 -2591.7903 0 71400 -2591.7903 -2591.7903 -0.033438618 -1.0458351 0.45108329 0.49443591 -2591.7903 0 71500 -2591.7903 -2591.7903 0.016381647 0.058958153 -0.062531585 0.052718373 -2591.7903 0 71600 -2591.7903 -2591.7903 0.001838033 0.0028068715 0.0025317372 0.00017549011 -2591.7903 0 71700 -2591.7903 -2591.7903 -7.7957687e-06 -1.0168249e-05 -4.5749653e-05 3.2530596e-05 -2591.7903 0 71745 -2591.7903 -2591.7903 6.716221e-07 -1.2732416e-07 2.0839386e-06 5.8251903e-08 -2591.7903 0 Loop time of 2.76032 on 1 procs for 860 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 = -2591.69799655 -2591.79034227 -2591.79034227 Force two-norm initial, final = 18.8743 1.52976e-09 Force max component initial, final = 17.9548 1.39726e-09 Final line search alpha, max atom move = 1 1.39726e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1089 | 2.1089 | 2.1089 | 0.0 | 76.40 Neigh | 0.29786 | 0.29786 | 0.29786 | 0.0 | 10.79 Comm | 0.092516 | 0.092516 | 0.092516 | 0.0 | 3.35 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.03 Other | | 0.2598 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 166 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 : 71745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71745 -2593.0119 -2593.0119 -9855.7648 1486.5688 16.157254 -31070.021 -2593.0119 0 71800 -2593.1358 -2593.1358 -1588.2403 -3260.1302 -800.65299 -703.93773 -2593.1358 0 71900 -2593.1391 -2593.1391 -108.78516 -47.544976 -102.31891 -176.4916 -2593.1391 0 72000 -2593.1391 -2593.1391 -2.9534594 -12.82254 0.73124125 3.2309207 -2593.1391 0 72100 -2593.1391 -2593.1391 4.1085004 4.2355648 3.8638664 4.2260701 -2593.1391 0 72200 -2593.1391 -2593.1391 0.25872898 1.4641123 -0.21578614 -0.47213926 -2593.1391 0 72300 -2593.1391 -2593.1391 -0.41716104 0.052537533 -1.0646745 -0.2393462 -2593.1391 0 72400 -2593.1391 -2593.1391 -1.2685274 -1.4158746 -2.1856423 -0.20406532 -2593.1391 0 72500 -2593.1391 -2593.1391 -0.10511622 0.022726015 -0.22885919 -0.1092155 -2593.1391 0 72600 -2593.1391 -2593.1391 -0.037337136 -0.096080726 0.046930245 -0.062860928 -2593.1391 0 72700 -2593.1391 -2593.1391 -0.0023523382 -0.0080449661 0.0034238345 -0.002435883 -2593.1391 0 72750 -2593.1391 -2593.1391 -0.0011365525 0.0002660152 -0.0031824083 -0.00049326447 -2593.1391 0 Loop time of 3.75049 on 1 procs for 1005 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 = -2593.01194871 -2593.13914929 -2593.13914929 Force two-norm initial, final = 21.9041 2.76973e-06 Force max component initial, final = 20.8312 2.13278e-06 Final line search alpha, max atom move = 1 2.13278e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9123 | 2.9123 | 2.9123 | 0.0 | 77.65 Neigh | 0.34964 | 0.34964 | 0.34964 | 0.0 | 9.32 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 2.75 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.03 Other | | 0.3839 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62741 ave 62741 max 62741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62741 Ave neighs/atom = 540.871 Neighbor list builds = 148 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 : 72750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72750 -2594.5544 -2594.5544 -11359.125 1027.696 81.401267 -35186.472 -2594.5544 0 72800 -2594.7149 -2594.7149 751.74005 1162.9295 431.96302 660.32762 -2594.7149 0 72900 -2594.7216 -2594.7216 -24.309629 -30.382706 -49.229908 6.6837272 -2594.7216 0 73000 -2594.7217 -2594.7217 -15.167884 -40.782845 -25.29098 20.570172 -2594.7217 0 73100 -2594.7217 -2594.7217 -5.2717513 -8.0193018 -3.669557 -4.126395 -2594.7217 0 73200 -2594.7217 -2594.7217 2.0204607 1.8830102 2.1121922 2.0661796 -2594.7217 0 73300 -2594.7217 -2594.7217 -1.6155916 -2.2886161 -0.57367747 -1.9844813 -2594.7217 0 73400 -2594.7217 -2594.7217 -0.27360262 0.028156224 -0.60760409 -0.24136 -2594.7217 0 73500 -2594.7217 -2594.7217 -0.01293493 -0.003983255 -0.0018172688 -0.033004267 -2594.7217 0 73600 -2594.7217 -2594.7217 0.00071080917 -0.00080905005 -0.00091385784 0.0038553354 -2594.7217 0 73700 -2594.7217 -2594.7217 -3.4760591e-06 -8.7723511e-06 1.9155241e-06 -3.5713504e-06 -2594.7217 0 73800 -2594.7217 -2594.7217 1.4035662e-07 1.3257754e-07 1.3447192e-07 1.5402041e-07 -2594.7217 0 73812 -2594.7217 -2594.7217 -3.6863718e-07 -3.8483514e-07 -9.1043417e-07 1.8935779e-07 -2594.7217 0 Loop time of 4.57441 on 1 procs for 1062 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 = -2594.55438435 -2594.72167404 -2594.72167404 Force two-norm initial, final = 24.8039 6.92508e-10 Force max component initial, final = 23.5799 6.09825e-10 Final line search alpha, max atom move = 1 6.09825e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2889 | 3.2889 | 3.2889 | 0.0 | 71.90 Neigh | 0.51901 | 0.51901 | 0.51901 | 0.0 | 11.35 Comm | 0.28976 | 0.28976 | 0.28976 | 0.0 | 6.33 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.03 Other | | 0.4749 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 196 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 : 73812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73812 -2596.3285 -2596.3285 -12727.22 371.95895 304.49464 -38858.112 -2596.3285 0 73900 -2596.5356 -2596.5356 239.84317 2028.1264 -778.48262 -530.11424 -2596.5356 0 74000 -2596.5371 -2596.5371 -82.421901 -82.125257 -141.07429 -24.066151 -2596.5371 0 74100 -2596.5372 -2596.5372 -32.248147 -47.044355 -21.163363 -28.536724 -2596.5372 0 74200 -2596.5372 -2596.5372 8.7425788 2.8385196 4.4990131 18.890204 -2596.5372 0 74300 -2596.5372 -2596.5372 10.404723 3.183564 13.381884 14.64872 -2596.5372 0 74400 -2596.5372 -2596.5372 4.8902079 4.3522566 6.3068413 4.0115258 -2596.5372 0 74500 -2596.5372 -2596.5372 -0.0061273993 0.0027732656 0.038129159 -0.059284623 -2596.5372 0 74600 -2596.5372 -2596.5372 0.00065502834 0.0011875433 0.00030374052 0.00047380123 -2596.5372 0 74696 -2596.5372 -2596.5372 6.855173e-07 1.9455037e-06 -1.0695331e-07 2.1800154e-07 -2596.5372 0 Loop time of 3.56685 on 1 procs for 884 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 = -2596.32846353 -2596.53718616 -2596.53718616 Force two-norm initial, final = 27.4047 1.55154e-09 Force max component initial, final = 26.0263 1.30216e-09 Final line search alpha, max atom move = 1 1.30216e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5184 | 2.5184 | 2.5184 | 0.0 | 70.61 Neigh | 0.4914 | 0.4914 | 0.4914 | 0.0 | 13.78 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 2.85 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.03 Other | | 0.4538 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 213 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 : 74696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74696 -2598.316 -2598.316 -13957.441 -738.20092 630.03099 -41764.153 -2598.316 0 74700 -2598.4633 -2598.4633 18013.016 26296.01 27222.589 520.44838 -2598.4633 0 74800 -2598.5613 -2598.5613 290.77102 -394.07938 250.98393 1015.4085 -2598.5613 0 74900 -2598.5628 -2598.5628 -25.841637 93.575295 -241.47687 70.376669 -2598.5628 0 75000 -2598.5628 -2598.5628 -14.911034 23.391045 -35.487782 -32.636366 -2598.5628 0 75100 -2598.5629 -2598.5629 -7.0819328 -18.343974 1.0798442 -3.9816683 -2598.5629 0 75200 -2598.5629 -2598.5629 1.4239981 18.520614 12.117318 -26.365938 -2598.5629 0 75300 -2598.5629 -2598.5629 -2.5473629 -2.8135428 -1.4795067 -3.3490391 -2598.5629 0 75400 -2598.5629 -2598.5629 0.048630654 0.16961702 0.59107085 -0.61479592 -2598.5629 0 75500 -2598.5629 -2598.5629 -0.0044973223 -0.0038146566 -0.012480779 0.0028034688 -2598.5629 0 75600 -2598.5629 -2598.5629 -1.7039658e-05 0.00010716352 -1.6383834e-05 -0.00014189866 -2598.5629 0 75682 -2598.5629 -2598.5629 -3.3014894e-07 -4.9448902e-08 -6.561829e-07 -2.8481502e-07 -2598.5629 0 Loop time of 4.15462 on 1 procs for 986 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 = -2598.31603293 -2598.56285578 -2598.56285578 Force two-norm initial, final = 29.4852 6.24249e-10 Force max component initial, final = 27.9561 4.38988e-10 Final line search alpha, max atom move = 1 4.38988e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9719 | 2.9719 | 2.9719 | 0.0 | 71.53 Neigh | 0.56374 | 0.56374 | 0.56374 | 0.0 | 13.57 Comm | 0.19716 | 0.19716 | 0.19716 | 0.0 | 4.75 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.03 Other | | 0.4202 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 243 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 : 75682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75682 -2600.4668 -2600.4668 -14663.613 -2087.5208 1325.0922 -43228.411 -2600.4668 0 75700 -2600.6969 -2600.6969 2110.6936 364.89667 3839.6384 2127.5457 -2600.6969 0 75800 -2600.7376 -2600.7376 102.28594 584.90997 -66.019034 -212.0331 -2600.7376 0 75900 -2600.7378 -2600.7378 -44.655005 -24.337815 -32.078841 -77.548359 -2600.7378 0 76000 -2600.7379 -2600.7379 -9.4913869 -4.0015905 1.3939049 -25.866475 -2600.7379 0 76100 -2600.7379 -2600.7379 2.5636967 -0.87540442 -9.5574486 18.123943 -2600.7379 0 76200 -2600.7379 -2600.7379 -0.21193102 -0.28076827 1.4453374 -1.8003622 -2600.7379 0 76208 -2600.7379 -2600.7379 0.45385746 1.2758566 -0.62936206 0.71507787 -2600.7379 0 Loop time of 2.61356 on 1 procs for 526 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.46675701 -2600.73789591 -2600.73789591 Force two-norm initial, final = 30.5929 0.00107616 Force max component initial, final = 28.9181 0.000852848 Final line search alpha, max atom move = 1 0.000852848 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7321 | 1.7321 | 1.7321 | 0.0 | 66.27 Neigh | 0.4994 | 0.4994 | 0.4994 | 0.0 | 19.11 Comm | 0.2004 | 0.2004 | 0.2004 | 0.0 | 7.67 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.016429 | 0.016429 | 0.016429 | 0.0 | 0.63 Other | | 0.1651 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 213 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 : 76208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76208 -2602.676 -2602.676 -14820.914 -3981.1585 2207.8318 -42689.415 -2602.676 0 76300 -2602.9435 -2602.9435 -19.933257 748.50776 -689.76378 -118.54376 -2602.9435 0 76400 -2602.9447 -2602.9447 109.53255 92.054319 63.395891 173.14743 -2602.9447 0 76500 -2602.9448 -2602.9448 -60.18283 -171.33852 48.971986 -58.181961 -2602.9448 0 76600 -2602.9448 -2602.9448 -26.580047 -40.714929 -25.224415 -13.800796 -2602.9448 0 76700 -2602.9448 -2602.9448 -2.2397677 1.7517856 -0.045085356 -8.4260034 -2602.9448 0 76749 -2602.9448 -2602.9448 0.58117237 0.59532185 0.51283862 0.63535665 -2602.9448 0 Loop time of 2.6167 on 1 procs for 541 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 = -2602.67596567 -2602.94478368 -2602.94478368 Force two-norm initial, final = 30.3501 0.000957421 Force max component initial, final = 28.5392 0.0004248 Final line search alpha, max atom move = 1 0.0004248 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6228 | 1.6228 | 1.6228 | 0.0 | 62.02 Neigh | 0.67539 | 0.67539 | 0.67539 | 0.0 | 25.81 Comm | 0.096056 | 0.096056 | 0.096056 | 0.0 | 3.67 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.03 Other | | 0.2216 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 251 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 : 76749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76749 -2604.7658 -2604.7658 -13669.491 -6165.7028 3843.3086 -38686.079 -2604.7658 0 76800 -2604.9846 -2604.9846 -570.57472 -677.68025 -829.9061 -204.13781 -2604.9846 0 76900 -2604.9906 -2604.9906 453.5707 -443.62472 1478.1669 326.16994 -2604.9906 0 77000 -2604.991 -2604.991 24.925993 300.8606 -55.762966 -170.31965 -2604.991 0 77100 -2604.991 -2604.991 15.689795 25.598639 10.888431 10.582313 -2604.991 0 77200 -2604.991 -2604.991 0.2274924 1.9618079 -1.603691 0.32436026 -2604.991 0 77300 -2604.991 -2604.991 -0.0026198682 0.01988618 -0.020602652 -0.0071431322 -2604.991 0 77400 -2604.991 -2604.991 -0.0026360401 -0.0036147546 0.00031901617 -0.0046123819 -2604.991 0 77500 -2604.991 -2604.991 -0.00012696772 -0.00012851553 -0.0001245853 -0.00012780234 -2604.991 0 77548 -2604.991 -2604.991 -9.426864e-07 -1.6034644e-06 1.875649e-06 -3.1002438e-06 -2604.991 0 Loop time of 3.31585 on 1 procs for 799 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 = -2604.76575033 -2604.99098618 -2604.99098618 Force two-norm initial, final = 27.8378 2.65429e-09 Force max component initial, final = 25.847 2.07159e-09 Final line search alpha, max atom move = 1 2.07159e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1932 | 2.1932 | 2.1932 | 0.0 | 66.14 Neigh | 0.73609 | 0.73609 | 0.73609 | 0.0 | 22.20 Comm | 0.1608 | 0.1608 | 0.1608 | 0.0 | 4.85 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.03 Other | | 0.2244 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 259 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 : 77548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77548 -2606.487 -2606.487 -11272.351 -8504.573 5806.6787 -31119.16 -2606.487 0 77600 -2606.6225 -2606.6225 -1093.3481 -1927.7605 -1230.7306 -121.55327 -2606.6225 0 77700 -2606.6304 -2606.6304 27.177732 73.72529 -62.73748 70.545386 -2606.6304 0 77800 -2606.6304 -2606.6304 42.3508 -26.825251 89.563564 64.314086 -2606.6304 0 77900 -2606.6304 -2606.6304 0.016618114 2.7695236 0.42971771 -3.1493869 -2606.6304 0 78000 -2606.6304 -2606.6304 -0.04887874 -0.27246456 -0.11400033 0.23982867 -2606.6304 0 78100 -2606.6304 -2606.6304 -0.11872632 -0.12008508 -0.14789555 -0.088198319 -2606.6304 0 78200 -2606.6304 -2606.6304 7.311531e-05 -0.00031796668 -2.7406355e-05 0.00056471897 -2606.6304 0 78262 -2606.6304 -2606.6304 -1.4325666e-06 2.5474097e-05 2.6661185e-05 -5.6432983e-05 -2606.6304 0 Loop time of 3.63943 on 1 procs for 714 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 = -2606.48698212 -2606.63041771 -2606.63041771 Force two-norm initial, final = 23.1031 7.10564e-08 Force max component initial, final = 20.7801 3.76881e-08 Final line search alpha, max atom move = 1 3.76881e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4541 | 2.4541 | 2.4541 | 0.0 | 67.43 Neigh | 0.50321 | 0.50321 | 0.50321 | 0.0 | 13.83 Comm | 0.22286 | 0.22286 | 0.22286 | 0.0 | 6.12 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.03 Other | | 0.458 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 197 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 : 78262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78262 -2607.5855 -2607.5855 -7288.8332 -10679.379 8143.8426 -19330.963 -2607.5855 0 78300 -2607.6367 -2607.6367 -311.45117 -109.81023 -638.99381 -185.54947 -2607.6367 0 78400 -2607.6407 -2607.6407 -0.66009659 19.317987 11.73618 -33.034457 -2607.6407 0 78500 -2607.6407 -2607.6407 -174.26834 -248.51121 -253.55102 -20.742797 -2607.6407 0 78600 -2607.6407 -2607.6407 0.075660536 0.099967942 -0.61984751 0.74686118 -2607.6407 0 78700 -2607.6407 -2607.6407 -0.44648978 -1.0701407 0.96861981 -1.2379484 -2607.6407 0 78800 -2607.6407 -2607.6407 -0.020616238 -0.1875449 -0.015442725 0.14113891 -2607.6407 0 78900 -2607.6407 -2607.6407 -0.00021829825 -0.00023536034 -7.9590805e-05 -0.0003399436 -2607.6407 0 78994 -2607.6407 -2607.6407 -5.7833967e-06 -6.6067164e-05 5.0739765e-05 -2.0227913e-06 -2607.6407 0 Loop time of 2.2349 on 1 procs for 732 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 = -2607.58553128 -2607.64071685 -2607.64071685 Force two-norm initial, final = 16.3857 5.96443e-08 Force max component initial, final = 12.9031 4.40953e-08 Final line search alpha, max atom move = 1 4.40953e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6458 | 1.6458 | 1.6458 | 0.0 | 73.64 Neigh | 0.28132 | 0.28132 | 0.28132 | 0.0 | 12.59 Comm | 0.097933 | 0.097933 | 0.097933 | 0.0 | 4.38 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.04 Other | | 0.2088 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 134 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 : 78994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78994 -2607.9272 -2607.9272 -2106.2398 -10955.123 10258.24 -5621.8365 -2607.9272 0 79000 -2607.932 -2607.932 -2476.2573 -3194.3196 -3833.3486 -401.1037 -2607.932 0 79100 -2607.9335 -2607.9335 25.739292 31.00515 32.323588 13.889139 -2607.9335 0 79200 -2607.9335 -2607.9335 -2.8696152 4.3355761 -5.0762139 -7.8682077 -2607.9335 0 79300 -2607.9335 -2607.9335 -1.6286187 -3.6405955 4.2537101 -5.4989707 -2607.9335 0 79400 -2607.9335 -2607.9335 -0.82276543 -0.40463425 -0.93110127 -1.1325608 -2607.9335 0 79500 -2607.9335 -2607.9335 -0.028949 -0.023357391 -0.078455445 0.014965835 -2607.9335 0 79600 -2607.9335 -2607.9335 0.0029311192 -0.014277493 0.0021351417 0.020935709 -2607.9335 0 79700 -2607.9335 -2607.9335 0.001403503 0.0014344866 0.0014248483 0.0013511743 -2607.9335 0 79800 -2607.9335 -2607.9335 -4.9601783e-07 -1.1658421e-06 -5.3100495e-07 2.0879356e-07 -2607.9335 0 79870 -2607.9335 -2607.9335 -4.6946011e-07 -8.1024619e-07 -1.9340503e-07 -4.047291e-07 -2607.9335 0 Loop time of 3.03531 on 1 procs for 876 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 = -2607.92717229 -2607.93351132 -2607.93351132 Force two-norm initial, final = 10.783 6.69332e-10 Force max component initial, final = 7.31057 5.40792e-10 Final line search alpha, max atom move = 1 5.40792e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2891 | 2.2891 | 2.2891 | 0.0 | 75.42 Neigh | 0.25267 | 0.25267 | 0.25267 | 0.0 | 8.32 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 3.95 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.04 Other | | 0.3723 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 140 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79870 -2607.6151 -2607.6151 2337.9783 441.57848 337.96825 6234.388 -2607.6151 0 79900 -2607.62 -2607.62 -235.78202 820.13376 -859.73659 -667.74323 -2607.62 0 80000 -2607.6204 -2607.6204 -24.863838 -53.486561 -7.4257914 -13.679162 -2607.6204 0 80100 -2607.6204 -2607.6204 5.1427972 7.9718835 1.7759599 5.6805482 -2607.6204 0 80147 -2607.6204 -2607.6204 -1.0810533 -1.3367239 -0.72333286 -1.1831033 -2607.6204 0 Loop time of 1.0437 on 1 procs for 277 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 = -2607.61511273 -2607.6204196 -2607.6204196 Force two-norm initial, final = 4.44777 0.00186497 Force max component initial, final = 4.16005 0.000892036 Final line search alpha, max atom move = 1 0.000892036 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69504 | 0.69504 | 0.69504 | 0.0 | 66.59 Neigh | 0.21019 | 0.21019 | 0.21019 | 0.0 | 20.14 Comm | 0.079972 | 0.079972 | 0.079972 | 0.0 | 7.66 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.03 Other | | 0.0581 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 80147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80147 -2607.2146 -2607.2146 2964.9689 -10223.858 11080.339 8038.4258 -2607.2146 0 80200 -2607.2247 -2607.2247 -274.55596 753.24706 -859.21233 -717.70259 -2607.2247 0 80300 -2607.2251 -2607.2251 -11.643873 16.119186 -29.653356 -21.397449 -2607.2251 0 80400 -2607.2251 -2607.2251 -10.711987 -17.507178 0.021528844 -14.650314 -2607.2251 0 80500 -2607.2251 -2607.2251 2.7908502 0.077228623 1.956144 6.3391779 -2607.2251 0 80558 -2607.2251 -2607.2251 -0.31986826 -0.43245223 -0.24789515 -0.2792574 -2607.2251 0 Loop time of 1.63786 on 1 procs for 411 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 = -2607.21461917 -2607.22505915 -2607.22505915 Force two-norm initial, final = 11.5701 0.00049931 Force max component initial, final = 7.39416 0.00028869 Final line search alpha, max atom move = 1 0.00028869 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 69.83 Neigh | 0.35058 | 0.35058 | 0.35058 | 0.0 | 21.40 Comm | 0.032852 | 0.032852 | 0.032852 | 0.0 | 2.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.03 Other | | 0.1101 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80558 -2606.4278 -2606.4278 6232.216 -8748.7202 11348.137 16097.232 -2606.4278 0 80600 -2606.4603 -2606.4603 1182.7962 1191.5601 298.8913 2057.9371 -2606.4603 0 80700 -2606.4619 -2606.4619 -22.657364 55.099312 36.568665 -159.64007 -2606.4619 0 80800 -2606.4619 -2606.4619 -10.503538 -12.985766 7.1022937 -25.627141 -2606.4619 0 80900 -2606.4619 -2606.4619 -0.44099388 -0.8722983 -0.38433065 -0.066352674 -2606.4619 0 81000 -2606.4619 -2606.4619 1.9644719 -0.050960588 4.0430056 1.9013706 -2606.4619 0 81100 -2606.4619 -2606.4619 -0.20654398 -0.44559734 -0.34024078 0.16620618 -2606.4619 0 81200 -2606.4619 -2606.4619 -0.0074465554 0.1648409 -0.13805809 -0.049122474 -2606.4619 0 81300 -2606.4619 -2606.4619 -0.030228748 -0.030739875 -0.034159409 -0.025786961 -2606.4619 0 81376 -2606.4619 -2606.4619 6.1039767e-06 -0.00022361021 0.00021684493 2.5077207e-05 -2606.4619 0 Loop time of 3.40091 on 1 procs for 818 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 = -2606.4278039 -2606.46192913 -2606.46192913 Force two-norm initial, final = 14.8911 2.37729e-07 Force max component initial, final = 10.743 1.49298e-07 Final line search alpha, max atom move = 1 1.49298e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 72.89 Neigh | 0.41664 | 0.41664 | 0.41664 | 0.0 | 12.25 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 3.77 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.03 Other | | 0.3758 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 158 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 : 81376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81376 -2605.5079 -2605.5079 7467.7957 -7357.5835 10172.297 19588.674 -2605.5079 0 81400 -2605.5506 -2605.5506 391.70791 196.93846 1126.8183 -148.63299 -2605.5506 0 81500 -2605.5555 -2605.5555 103.86914 276.30034 -32.418546 67.725632 -2605.5555 0 81600 -2605.5556 -2605.5556 16.410264 -8.7411146 38.551087 19.420819 -2605.5556 0 81700 -2605.5556 -2605.5556 4.421953 4.1953702 5.4174146 3.653074 -2605.5556 0 81800 -2605.5556 -2605.5556 -0.31566112 -0.51883605 -1.1007591 0.67261179 -2605.5556 0 81900 -2605.5556 -2605.5556 -0.096753263 0.04330055 -0.68881298 0.35525264 -2605.5556 0 81962 -2605.5556 -2605.5556 0.011265106 0.50736932 -0.37477491 -0.098799095 -2605.5556 0 Loop time of 2.17411 on 1 procs for 586 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 = -2605.50785789 -2605.55556923 -2605.55556923 Force two-norm initial, final = 16.206 0.000566101 Force max component initial, final = 13.0757 0.000338816 Final line search alpha, max atom move = 1 0.000338816 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 70.87 Neigh | 0.33484 | 0.33484 | 0.33484 | 0.0 | 15.40 Comm | 0.096428 | 0.096428 | 0.096428 | 0.0 | 4.44 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.04 Other | | 0.2011 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 180 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 : 81962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81962 -2604.6228 -2604.6228 7315.992 -5922.8924 8617.892 19252.977 -2604.6228 0 82000 -2604.6658 -2604.6658 -188.60406 -288.52717 -73.925553 -203.35945 -2604.6658 0 82100 -2604.6684 -2604.6684 -164.2427 -57.779269 -226.62737 -208.32147 -2604.6684 0 82200 -2604.6684 -2604.6684 -2.1704935 -0.9606676 -0.14247992 -5.4083329 -2604.6684 0 82300 -2604.6684 -2604.6684 -0.94511207 0.93836302 -0.084779755 -3.6889195 -2604.6684 0 82400 -2604.6684 -2604.6684 -1.346543 -3.5992977 -6.0263028 5.5859714 -2604.6684 0 82500 -2604.6684 -2604.6684 0.19502102 0.14044939 -0.068050929 0.5126646 -2604.6684 0 82600 -2604.6684 -2604.6684 -0.030737409 0.026303288 0.0025690336 -0.12108455 -2604.6684 0 82700 -2604.6684 -2604.6684 -0.0038987674 -0.0058488673 -0.003583567 -0.0022638679 -2604.6684 0 82800 -2604.6684 -2604.6684 -1.4712198e-07 -7.0102535e-06 -1.5163225e-06 8.08521e-06 -2604.6684 0 82826 -2604.6684 -2604.6684 -2.0638005e-07 -7.3360544e-07 5.6105078e-07 -4.4658548e-07 -2604.6684 0 Loop time of 3.518 on 1 procs for 864 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 = -2604.62282535 -2604.66842396 -2604.66842396 Force two-norm initial, final = 15.3166 8.2134e-10 Force max component initial, final = 12.8546 4.89985e-10 Final line search alpha, max atom move = 1 4.89985e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5394 | 2.5394 | 2.5394 | 0.0 | 72.18 Neigh | 0.57949 | 0.57949 | 0.57949 | 0.0 | 16.47 Comm | 0.084764 | 0.084764 | 0.084764 | 0.0 | 2.41 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.03 Other | | 0.3129 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 180 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 : 82826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82826 -2603.8698 -2603.8698 6078.6782 -4646.0948 6630.0923 16252.037 -2603.8698 0 82900 -2603.9027 -2603.9027 432.0038 604.47999 422.62901 268.90241 -2603.9027 0 83000 -2603.9032 -2603.9032 33.635745 31.806858 21.718556 47.381821 -2603.9032 0 83100 -2603.9032 -2603.9032 -8.2764044 3.2022482 -20.673348 -7.3581131 -2603.9032 0 83200 -2603.9032 -2603.9032 -0.90270543 3.3583071 -0.29177336 -5.77465 -2603.9032 0 83300 -2603.9032 -2603.9032 0.018915504 -0.4622714 0.35461776 0.16440015 -2603.9032 0 83400 -2603.9032 -2603.9032 0.0084602211 0.006174613 0.0051983886 0.014007662 -2603.9032 0 83500 -2603.9032 -2603.9032 4.7753391e-05 0.00022504302 -1.0957338e-05 -7.0825509e-05 -2603.9032 0 83540 -2603.9032 -2603.9032 -3.9747843e-06 8.014595e-05 -8.8417214e-05 -3.6530893e-06 -2603.9032 0 Loop time of 2.7409 on 1 procs for 714 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 = -2603.86978054 -2603.90323926 -2603.90323926 Force two-norm initial, final = 12.7357 8.00791e-08 Force max component initial, final = 10.8536 5.90564e-08 Final line search alpha, max atom move = 1 5.90564e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9344 | 1.9344 | 1.9344 | 0.0 | 70.58 Neigh | 0.39901 | 0.39901 | 0.39901 | 0.0 | 14.56 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 3.72 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.03 Other | | 0.3043 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 153 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 : 83540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83540 -2603.2983 -2603.2983 4701.0873 -3120.0909 4775.8399 12447.513 -2603.2983 0 83600 -2603.3174 -2603.3174 -384.38853 701.59728 -766.67702 -1088.0858 -2603.3174 0 83700 -2603.3179 -2603.3179 -188.27307 -336.13288 -124.22029 -104.46605 -2603.3179 0 83800 -2603.318 -2603.318 2.8078094 4.1227183 5.1256576 -0.82494774 -2603.318 0 83900 -2603.318 -2603.318 0.98322655 0.73199343 1.674204 0.54348221 -2603.318 0 84000 -2603.318 -2603.318 -0.95158034 -2.301065 -0.29093374 -0.26274229 -2603.318 0 84100 -2603.318 -2603.318 -0.13156435 0.043793583 -0.28368906 -0.15479756 -2603.318 0 84200 -2603.318 -2603.318 -0.049156204 0.029970546 -0.10008454 -0.077354622 -2603.318 0 84270 -2603.318 -2603.318 -0.053180705 -0.007037524 0.26108394 -0.41358853 -2603.318 0 Loop time of 2.91758 on 1 procs for 730 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 = -2603.29834244 -2603.31795342 -2603.31795342 Force two-norm initial, final = 9.61291 0.000330097 Force max component initial, final = 8.31447 0.000276255 Final line search alpha, max atom move = 1 0.000276255 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1477 | 2.1477 | 2.1477 | 0.0 | 73.61 Neigh | 0.314 | 0.314 | 0.314 | 0.0 | 10.76 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 3.91 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.03 Other | | 0.3408 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 167 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 : 84270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84270 -2602.9389 -2602.9389 3094.3965 -1954.1146 3168.9092 8068.3949 -2602.9389 0 84300 -2602.9463 -2602.9463 -1285.2767 -1097.5121 -781.92107 -1976.3969 -2602.9463 0 84400 -2602.947 -2602.947 -6.5298964 18.0954 15.463139 -53.148228 -2602.947 0 84500 -2602.947 -2602.947 -2.0826921 -1.8524126 -2.0667343 -2.3289293 -2602.947 0 84600 -2602.947 -2602.947 0.39955372 0.85207526 -0.87745467 1.2240406 -2602.947 0 84700 -2602.947 -2602.947 -0.9350072 -0.514802 -0.79444429 -1.4957753 -2602.947 0 84800 -2602.947 -2602.947 0.00087750017 0.0024071665 -0.019306373 0.019531707 -2602.947 0 84900 -2602.947 -2602.947 -6.3162199e-05 -7.9030835e-05 -5.4569759e-05 -5.5886005e-05 -2602.947 0 85000 -2602.947 -2602.947 1.2667132e-06 -9.8580342e-06 3.9475194e-06 9.7106542e-06 -2602.947 0 85039 -2602.947 -2602.947 1.151237e-07 -1.4684245e-08 1.4937355e-07 2.1068178e-07 -2602.947 0 Loop time of 2.56953 on 1 procs for 769 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 = -2602.93886131 -2602.94696184 -2602.94696184 Force two-norm initial, final = 6.22569 2.35107e-10 Force max component initial, final = 5.39024 1.40748e-10 Final line search alpha, max atom move = 1 1.40748e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0255 | 2.0255 | 2.0255 | 0.0 | 78.83 Neigh | 0.24054 | 0.24054 | 0.24054 | 0.0 | 9.36 Comm | 0.077149 | 0.077149 | 0.077149 | 0.0 | 3.00 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.2252 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85039 -2602.8029 -2602.8029 1074.6353 -867.14108 1078.5781 3012.4689 -2602.8029 0 85100 -2602.8041 -2602.8041 23.481285 56.58485 -4.395356 18.254362 -2602.8041 0 85200 -2602.8041 -2602.8041 -8.6944796 19.291524 -17.40319 -27.971773 -2602.8041 0 85300 -2602.8041 -2602.8041 -0.14634588 -0.31324463 -1.1262325 1.0004394 -2602.8041 0 85323 -2602.8041 -2602.8041 -0.30092297 -0.71315329 0.025454603 -0.21507021 -2602.8041 0 Loop time of 1.09903 on 1 procs for 284 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 = -2602.80291082 -2602.80411493 -2602.80411493 Force two-norm initial, final = 2.33075 0.00074433 Force max component initial, final = 2.01275 0.00047651 Final line search alpha, max atom move = 1 0.00047651 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73976 | 0.73976 | 0.73976 | 0.0 | 67.31 Neigh | 0.2223 | 0.2223 | 0.2223 | 0.0 | 20.23 Comm | 0.055404 | 0.055404 | 0.055404 | 0.0 | 5.04 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.03 Other | | 0.0811 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85323 -2602.8926 -2602.8926 -723.93949 312.05685 -665.73188 -1818.1434 -2602.8926 0 85400 -2602.8931 -2602.8931 -25.40539 -24.812476 -15.617711 -35.785982 -2602.8931 0 85500 -2602.8931 -2602.8931 -3.4692648 -2.6009704 -4.9690851 -2.837739 -2602.8931 0 85600 -2602.8931 -2602.8931 0.12680665 0.2089125 0.18104886 -0.0095414086 -2602.8931 0 85700 -2602.8931 -2602.8931 0.0090446749 0.16579136 -0.14098638 0.0023290481 -2602.8931 0 85800 -2602.8931 -2602.8931 0.0010816639 -0.0021878025 -0.0038453407 0.0092781348 -2602.8931 0 85900 -2602.8931 -2602.8931 9.1913491e-06 -3.3572674e-05 2.0704257e-05 4.0442465e-05 -2602.8931 0 86000 -2602.8931 -2602.8931 -1.377609e-08 -2.5909475e-07 1.0058098e-07 1.171855e-07 -2602.8931 0 86011 -2602.8931 -2602.8931 2.1739553e-07 3.192915e-07 -1.2568964e-08 3.4546407e-07 -2602.8931 0 Loop time of 2.41252 on 1 procs for 688 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 = -2602.89264384 -2602.89305739 -2602.89305739 Force two-norm initial, final = 1.37432 5.28642e-10 Force max component initial, final = 1.21482 2.30827e-10 Final line search alpha, max atom move = 1 2.30827e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7522 | 1.7522 | 1.7522 | 0.0 | 72.63 Neigh | 0.28434 | 0.28434 | 0.28434 | 0.0 | 11.79 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 4.38 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.03 Other | | 0.2693 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 94 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 : 86011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86011 -2603.206 -2603.206 -2456.6676 1562.8393 -2374.8668 -6557.9754 -2603.206 0 86100 -2603.2115 -2603.2115 -39.862275 -7.0303897 -113.83318 1.2767472 -2603.2115 0 86200 -2603.2116 -2603.2116 1.033362 10.793869 -16.162646 8.4688638 -2603.2116 0 86300 -2603.2116 -2603.2116 -1.544073 -0.48619542 0.46134675 -4.6073702 -2603.2116 0 86400 -2603.2116 -2603.2116 -1.79098 -0.57341004 -9.315582 4.516052 -2603.2116 0 86500 -2603.2116 -2603.2116 0.19074359 -0.19583963 0.34575265 0.42231775 -2603.2116 0 86600 -2603.2116 -2603.2116 -0.0014814202 0.00033874883 -0.002770828 -0.0020121815 -2603.2116 0 86700 -2603.2116 -2603.2116 -1.994902e-05 4.6470791e-05 0.00024577409 -0.00035209194 -2603.2116 0 86764 -2603.2116 -2603.2116 -2.9022024e-07 -9.6004609e-07 -5.6583167e-06 5.747702e-06 -2603.2116 0 Loop time of 3.04987 on 1 procs for 753 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 = -2603.20602684 -2603.21157546 -2603.21157546 Force two-norm initial, final = 5.00941 6.25749e-09 Force max component initial, final = 4.38169 3.84036e-09 Final line search alpha, max atom move = 1 3.84036e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3824 | 2.3824 | 2.3824 | 0.0 | 78.12 Neigh | 0.30127 | 0.30127 | 0.30127 | 0.0 | 9.88 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 3.56 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.03 Other | | 0.2564 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 132 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 : 86764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86764 -2603.7333 -2603.7333 -3989.0861 2872.0457 -4049.4202 -10789.884 -2603.7333 0 86800 -2603.7478 -2603.7478 -96.900485 -109.96995 28.704284 -209.43578 -2603.7478 0 86900 -2603.7488 -2603.7488 -13.367836 -6.670413 -14.022237 -19.41086 -2603.7488 0 87000 -2603.7488 -2603.7488 -0.96992693 13.66405 -0.92652872 -15.647302 -2603.7488 0 87100 -2603.7488 -2603.7488 0.77489908 4.4846545 1.9443251 -4.1042824 -2603.7488 0 87175 -2603.7488 -2603.7488 -0.099312408 -0.080223262 -0.055237368 -0.16247659 -2603.7488 0 Loop time of 2.11087 on 1 procs for 411 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 = -2603.73326617 -2603.74882891 -2603.74882891 Force two-norm initial, final = 8.32668 0.000235807 Force max component initial, final = 7.2086 0.000108551 Final line search alpha, max atom move = 1 0.000108551 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 61.39 Neigh | 0.57058 | 0.57058 | 0.57058 | 0.0 | 27.03 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 4.82 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.03 Other | | 0.1421 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 192 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 : 87175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87175 -2604.4505 -2604.4505 -5342.0127 3930.99 -5639.5362 -14317.492 -2604.4505 0 87200 -2604.4758 -2604.4758 2094.2856 489.37817 4436.4784 1357.0001 -2604.4758 0 87300 -2604.4787 -2604.4787 -164.49701 -109.55421 -222.86347 -161.07336 -2604.4787 0 87400 -2604.4788 -2604.4788 -13.611926 -22.746388 -10.84039 -7.2490011 -2604.4788 0 87500 -2604.4788 -2604.4788 -0.85104312 -1.0257227 -1.1964142 -0.33099251 -2604.4788 0 87600 -2604.4788 -2604.4788 -0.11898201 -0.053872711 -0.14870698 -0.15436633 -2604.4788 0 87700 -2604.4788 -2604.4788 -0.064952214 -0.086768027 -0.073982262 -0.034106353 -2604.4788 0 87773 -2604.4788 -2604.4788 0.00090321192 0.0093671834 0.001061587 -0.0077191347 -2604.4788 0 Loop time of 2.24353 on 1 procs for 598 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 = -2604.45048262 -2604.47880101 -2604.47880101 Force two-norm initial, final = 11.1383 8.29624e-06 Force max component initial, final = 9.56399 6.25554e-06 Final line search alpha, max atom move = 1 6.25554e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4264 | 1.4264 | 1.4264 | 0.0 | 63.58 Neigh | 0.42138 | 0.42138 | 0.42138 | 0.0 | 18.78 Comm | 0.099483 | 0.099483 | 0.099483 | 0.0 | 4.43 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.03 Other | | 0.2953 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 170 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 : 87773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87773 -2605.3091 -2605.3091 -6285.8554 5200.2871 -7219.6168 -16838.237 -2605.3091 0 87800 -2605.346 -2605.346 -1059.1043 1659.1594 -3064.7802 -1771.692 -2605.346 0 87900 -2605.3491 -2605.3491 66.672218 2.0598737 175.53383 22.422953 -2605.3491 0 88000 -2605.3491 -2605.3491 13.392801 33.900856 -23.93852 30.216066 -2605.3491 0 88100 -2605.3491 -2605.3491 1.4915914 4.8578404 -5.1400203 4.756954 -2605.3491 0 88200 -2605.3491 -2605.3491 -0.13069497 2.5441028 -2.4930846 -0.44310305 -2605.3491 0 88300 -2605.3491 -2605.3491 0.31483506 0.74122133 -0.0203145 0.22359834 -2605.3491 0 88400 -2605.3491 -2605.3491 0.0092674419 0.0070597651 0.0023501138 0.018392447 -2605.3491 0 88500 -2605.3491 -2605.3491 0.0050013909 0.0025824984 0.0030788398 0.0093428344 -2605.3491 0 88567 -2605.3491 -2605.3491 -2.1493407e-07 -1.1160557e-06 -2.2769225e-07 6.9894575e-07 -2605.3491 0 Loop time of 3.0396 on 1 procs for 794 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 = -2605.30908161 -2605.34911232 -2605.34911232 Force two-norm initial, final = 13.3377 1.0681e-09 Force max component initial, final = 11.2457 7.45122e-10 Final line search alpha, max atom move = 1 7.45122e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2691 | 2.2691 | 2.2691 | 0.0 | 74.65 Neigh | 0.24822 | 0.24822 | 0.24822 | 0.0 | 8.17 Comm | 0.20918 | 0.20918 | 0.20918 | 0.0 | 6.88 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.03 Other | | 0.3119 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 161 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 : 88567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88567 -2606.2258 -2606.2258 -6864.8758 6351.745 -8701.2706 -18245.102 -2606.2258 0 88600 -2606.268 -2606.268 -3554.4574 -3176.7133 -1187.1943 -6299.4645 -2606.268 0 88700 -2606.2713 -2606.2713 22.074206 -158.42818 21.183765 203.46703 -2606.2713 0 88800 -2606.2714 -2606.2714 -19.198349 -45.672528 -6.2213679 -5.7011498 -2606.2714 0 88900 -2606.2714 -2606.2714 -9.7492292 -3.0418913 -17.491401 -8.7143958 -2606.2714 0 89000 -2606.2714 -2606.2714 -3.3095443 -7.0071521 -0.31366399 -2.6078167 -2606.2714 0 89100 -2606.2714 -2606.2714 -0.30832049 -0.68613436 0.18875089 -0.427578 -2606.2714 0 89200 -2606.2714 -2606.2714 0.057192593 0.13144512 0.012605886 0.027526771 -2606.2714 0 89300 -2606.2714 -2606.2714 0.015045199 0.036769482 0.034393824 -0.026027711 -2606.2714 0 89400 -2606.2714 -2606.2714 5.9664606e-05 0.00010160781 7.7875547e-05 -4.8953693e-07 -2606.2714 0 89421 -2606.2714 -2606.2714 1.1315684e-06 1.1416834e-06 1.148203e-06 1.1048189e-06 -2606.2714 0 Loop time of 3.64779 on 1 procs for 854 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 = -2606.22582508 -2606.27143727 -2606.27143727 Force two-norm initial, final = 14.7701 2.69861e-09 Force max component initial, final = 12.1826 7.66576e-10 Final line search alpha, max atom move = 1 7.66576e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7916 | 2.7916 | 2.7916 | 0.0 | 76.53 Neigh | 0.41874 | 0.41874 | 0.41874 | 0.0 | 11.48 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 2.92 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.03 Other | | 0.3296 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62811 ave 62811 max 62811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62811 Ave neighs/atom = 541.474 Neighbor list builds = 179 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 : 89421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89421 -2607.0613 -2607.0613 -5900.5095 7934.1824 -9878.4302 -15757.281 -2607.0613 0 89500 -2607.0973 -2607.0973 379.52793 1141.8145 -919.39206 916.16136 -2607.0973 0 89600 -2607.0979 -2607.0979 -29.911151 -29.536314 -32.133391 -28.063749 -2607.0979 0 89700 -2607.0979 -2607.0979 -2.543919 1.5490833 8.0990912 -17.279932 -2607.0979 0 89800 -2607.0979 -2607.0979 1.4036473 2.8990631 0.82857237 0.48330656 -2607.0979 0 89900 -2607.0979 -2607.0979 -0.20285928 -0.0054467072 -0.59175695 -0.011374198 -2607.0979 0 90000 -2607.0979 -2607.0979 -0.47715752 -1.5772048 -0.35234097 0.49807318 -2607.0979 0 90100 -2607.0979 -2607.0979 -0.41907442 -0.42485364 -0.21204848 -0.62032115 -2607.0979 0 90200 -2607.0979 -2607.0979 0.02354061 -0.016498699 0.063237207 0.023883321 -2607.0979 0 90300 -2607.0979 -2607.0979 0.00030009671 -0.0025281899 0.0026407556 0.00078772437 -2607.0979 0 90400 -2607.0979 -2607.0979 8.4476171e-07 2.3527014e-06 -1.4295201e-07 3.2453568e-07 -2607.0979 0 90491 -2607.0979 -2607.0979 -1.6866872e-07 -7.4874639e-08 -5.1530835e-08 -3.7960069e-07 -2607.0979 0 Loop time of 4.04515 on 1 procs for 1070 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 = -2607.06133601 -2607.09793565 -2607.09793565 Force two-norm initial, final = 14.0249 2.65291e-10 Force max component initial, final = 10.5189 2.5342e-10 Final line search alpha, max atom move = 1 2.5342e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9442 | 2.9442 | 2.9442 | 0.0 | 72.78 Neigh | 0.41457 | 0.41457 | 0.41457 | 0.0 | 10.25 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 3.81 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.03 Other | | 0.5306 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62811 ave 62811 max 62811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62811 Ave neighs/atom = 541.474 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90491 -2607.6034 -2607.6034 -3713.7157 9433.7322 -10534.61 -10040.27 -2607.6034 0 90500 -2607.6153 -2607.6153 -6179.9515 -5553.6166 -6103.634 -6882.6039 -2607.6153 0 90600 -2607.6193 -2607.6193 107.49269 -139.098 150.41347 311.1626 -2607.6193 0 90700 -2607.6194 -2607.6194 -10.986203 -16.641206 9.7368096 -26.054211 -2607.6194 0 90800 -2607.6194 -2607.6194 -0.83974146 -1.6811184 -0.022266592 -0.8158394 -2607.6194 0 90900 -2607.6194 -2607.6194 -0.90282151 0.46887132 -1.8056747 -1.3716612 -2607.6194 0 91000 -2607.6194 -2607.6194 0.73471485 0.21103416 1.8923079 0.10080251 -2607.6194 0 91004 -2607.6194 -2607.6194 -0.13003879 -0.038557269 0.56136514 -0.91292423 -2607.6194 0 Loop time of 2.08381 on 1 procs for 513 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 = -2607.60341143 -2607.61936593 -2607.61936593 Force two-norm initial, final = 11.8303 0.000874348 Force max component initial, final = 7.03106 0.000609334 Final line search alpha, max atom move = 1 0.000609334 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3853 | 1.3853 | 1.3853 | 0.0 | 66.48 Neigh | 0.37257 | 0.37257 | 0.37257 | 0.0 | 17.88 Comm | 0.072091 | 0.072091 | 0.072091 | 0.0 | 3.46 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.03 Other | | 0.253 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 Neighbor list builds = 196 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 : 91004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91004 -2607.6012 -2607.6012 155.14258 10590.139 -10412.56 287.84861 -2607.6012 0 91100 -2607.603 -2607.603 1.0826964 3.8966074 1.6200773 -2.2685954 -2607.603 0 91200 -2607.603 -2607.603 -0.13506857 0.29019234 -0.23258479 -0.46281326 -2607.603 0 91300 -2607.603 -2607.603 -0.13227308 -0.19128305 -0.073779644 -0.13175653 -2607.603 0 91400 -2607.603 -2607.603 0.0029173605 0.0046380869 0.0014177692 0.0026962253 -2607.603 0 Loop time of 1.37569 on 1 procs for 396 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.60118185 -2607.6030141 -2607.6030141 Force two-norm initial, final = 9.91327 4.26554e-06 Force max component initial, final = 7.06725 3.0944e-06 Final line search alpha, max atom move = 1 3.0944e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 84.97 Neigh | 0.031079 | 0.031079 | 0.031079 | 0.0 | 2.26 Comm | 0.091412 | 0.091412 | 0.091412 | 0.0 | 6.64 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.03 Other | | 0.08378 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91400 -2606.8591 -2606.8591 5489.0423 11085.729 -9303.0422 14684.44 -2606.8591 0 91500 -2606.8888 -2606.8888 -7.3491786 50.401733 -25.486635 -46.962634 -2606.8888 0 91600 -2606.8888 -2606.8888 -8.0893397 -14.553169 -5.5725227 -4.1423278 -2606.8888 0 91700 -2606.8888 -2606.8888 4.8463092 11.685828 -10.054239 12.907338 -2606.8888 0 91800 -2606.8888 -2606.8888 -1.256984 -3.0754331 -2.0029954 1.3074765 -2606.8888 0 91900 -2606.8888 -2606.8888 0.67138831 -0.21940567 0.33984302 1.8937276 -2606.8888 0 92000 -2606.8888 -2606.8888 0.024384191 0.026224162 0.084994406 -0.038065996 -2606.8888 0 92100 -2606.8888 -2606.8888 0.0022980347 0.0014530803 0.0019790397 0.0034619841 -2606.8888 0 92200 -2606.8888 -2606.8888 -1.254012e-07 -1.6484984e-07 2.3295931e-08 -2.346497e-07 -2606.8888 0 92205 -2606.8888 -2606.8888 -6.1138724e-08 -6.5789544e-07 2.6985995e-07 2.0461932e-07 -2606.8888 0 Loop time of 2.47583 on 1 procs for 805 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 = -2606.8591107 -2606.88880058 -2606.88880058 Force two-norm initial, final = 14.2191 5.26631e-10 Force max component initial, final = 9.7996 4.39034e-10 Final line search alpha, max atom move = 1 4.39034e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9454 | 1.9454 | 1.9454 | 0.0 | 78.58 Neigh | 0.21057 | 0.21057 | 0.21057 | 0.0 | 8.50 Comm | 0.069498 | 0.069498 | 0.069498 | 0.0 | 2.81 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.016674 | 0.016674 | 0.016674 | 0.0 | 0.67 Other | | 0.2334 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92205 -2605.3732 -2605.3732 11092.768 10309.415 -7465.4219 30434.309 -2605.3732 0 92300 -2605.4871 -2605.4871 -1273.2565 -1053.4141 -445.80542 -2320.5501 -2605.4871 0 92400 -2605.488 -2605.488 6.430537 -29.119612 58.009837 -9.5986145 -2605.488 0 92500 -2605.488 -2605.488 18.299939 22.838561 26.523163 5.5380921 -2605.488 0 92600 -2605.488 -2605.488 3.0153981 13.792992 4.0550464 -8.8018438 -2605.488 0 92700 -2605.488 -2605.488 -0.026979798 -0.011329783 -0.23301771 0.1634081 -2605.488 0 92800 -2605.488 -2605.488 -0.034729342 -0.049361252 -0.031270104 -0.023556671 -2605.488 0 92900 -2605.488 -2605.488 -0.00067377772 -0.00016369027 -0.00037837525 -0.0014792676 -2605.488 0 92977 -2605.488 -2605.488 3.8057814e-07 3.3915784e-07 3.8247068e-07 4.2010589e-07 -2605.488 0 Loop time of 2.84096 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 = -2605.37315243 -2605.48798018 -2605.48798018 Force two-norm initial, final = 23.2278 6.37133e-10 Force max component initial, final = 20.3137 2.80374e-10 Final line search alpha, max atom move = 1 2.80374e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0256 | 2.0256 | 2.0256 | 0.0 | 71.30 Neigh | 0.44128 | 0.44128 | 0.44128 | 0.0 | 15.53 Comm | 0.1756 | 0.1756 | 0.1756 | 0.0 | 6.18 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.1973 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 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 : 92977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92977 -2603.3644 -2603.3644 15599.626 8429.1236 -5323.2257 43692.98 -2603.3644 0 93000 -2603.5642 -2603.5642 -155.10164 3210.9224 -3103.0007 -573.22659 -2603.5642 0 93100 -2603.5855 -2603.5855 235.38564 957.0081 30.098854 -280.95003 -2603.5855 0 93200 -2603.5856 -2603.5856 65.330778 27.916038 101.10337 66.972931 -2603.5856 0 93300 -2603.5857 -2603.5857 9.0635401 7.9609419 7.5515664 11.678112 -2603.5857 0 93400 -2603.5857 -2603.5857 0.82219542 0.83708233 0.8556028 0.77390113 -2603.5857 0 93500 -2603.5857 -2603.5857 -0.012328867 0.074482523 -0.10490307 -0.0065660551 -2603.5857 0 93600 -2603.5857 -2603.5857 0.0042236147 0.0045040744 0.0064314826 0.0017352871 -2603.5857 0 93677 -2603.5857 -2603.5857 -0.0036609535 -0.003060932 -0.0054581363 -0.0024637923 -2603.5857 0 Loop time of 2.60838 on 1 procs for 700 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 = -2603.36443537 -2603.58565966 -2603.58565966 Force two-norm initial, final = 31.7129 4.68747e-06 Force max component initial, final = 29.1733 3.64645e-06 Final line search alpha, max atom move = 1 3.64645e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8641 | 1.8641 | 1.8641 | 0.0 | 71.47 Neigh | 0.43919 | 0.43919 | 0.43919 | 0.0 | 16.84 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 3.96 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Other | | 0.2009 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 190 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 : 93677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93677 -2601.1374 -2601.1374 18282.798 5911.5231 -3267.7757 52204.646 -2601.1374 0 93700 -2601.4022 -2601.4022 -579.16005 -2320.4818 926.72991 -343.72822 -2601.4022 0 93800 -2601.4335 -2601.4335 -1063.3066 -1942.0024 -778.67644 -469.2409 -2601.4335 0 93900 -2601.4344 -2601.4344 10.268548 1.7074496 -0.075973501 29.174169 -2601.4344 0 94000 -2601.4344 -2601.4344 -24.934254 -149.92508 54.814412 20.307904 -2601.4344 0 94100 -2601.4344 -2601.4344 1.2341027 9.1218308 -0.46443619 -4.9550865 -2601.4344 0 94200 -2601.4344 -2601.4344 0.96871654 0.081114878 2.5520924 0.27294233 -2601.4344 0 94300 -2601.4344 -2601.4344 0.78978571 -0.78879295 2.2238387 0.93431136 -2601.4344 0 94400 -2601.4344 -2601.4344 0.56888992 0.42189698 0.49474849 0.79002427 -2601.4344 0 94500 -2601.4344 -2601.4344 0.003043616 0.0028634142 0.0053270076 0.00094042633 -2601.4344 0 94600 -2601.4344 -2601.4344 -0.0010248523 -0.00097491495 -0.00097749859 -0.0011221433 -2601.4344 0 94700 -2601.4344 -2601.4344 2.8222112e-06 1.7211787e-05 -5.2253141e-05 4.3507987e-05 -2601.4344 0 94767 -2601.4344 -2601.4344 2.4465717e-08 -4.974938e-07 6.8646066e-07 -1.1556971e-07 -2601.4344 0 Loop time of 3.87594 on 1 procs for 1090 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 = -2601.13735956 -2601.43440488 -2601.43440488 Force two-norm initial, final = 37.2516 8.326e-10 Force max component initial, final = 34.8735 4.58842e-10 Final line search alpha, max atom move = 1 4.58842e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8355 | 2.8355 | 2.8355 | 0.0 | 73.16 Neigh | 0.46176 | 0.46176 | 0.46176 | 0.0 | 11.91 Comm | 0.22015 | 0.22015 | 0.22015 | 0.0 | 5.68 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.03 Other | | 0.3569 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 210 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 : 94767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94767 -2598.933 -2598.933 18814.342 3513.6869 -1986.9232 54916.263 -2598.933 0 94800 -2599.2302 -2599.2302 -926.09375 1692.5858 -1810.804 -2660.0631 -2599.2302 0 94900 -2599.2519 -2599.2519 -31.588767 53.035917 -59.180938 -88.621279 -2599.2519 0 95000 -2599.252 -2599.252 -43.031153 -24.72262 -54.212364 -50.158474 -2599.252 0 95100 -2599.252 -2599.252 -174.50691 -82.579606 -168.37915 -272.56199 -2599.252 0 95200 -2599.252 -2599.252 -0.81733546 -1.1262647 -0.31591319 -1.0098285 -2599.252 0 95300 -2599.252 -2599.252 -0.0059733283 0.37277845 -0.20000834 -0.1906901 -2599.252 0 95400 -2599.252 -2599.252 -0.0020632506 -0.0065903447 -0.0061876828 0.0065882757 -2599.252 0 95500 -2599.252 -2599.252 0.002612681 0.0033184677 0.0030553029 0.0014642722 -2599.252 0 95600 -2599.252 -2599.252 -1.5237062e-07 2.6557118e-07 -3.9688949e-07 -3.2579356e-07 -2599.252 0 95602 -2599.252 -2599.252 -2.6810703e-08 -7.2037748e-08 -2.3049927e-08 1.4655566e-08 -2599.252 0 Loop time of 3.00931 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 = -2598.93296965 -2599.25202414 -2599.25202414 Force two-norm initial, final = 38.9538 9.86449e-11 Force max component initial, final = 36.7065 4.81867e-11 Final line search alpha, max atom move = 1 4.81867e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2413 | 2.2413 | 2.2413 | 0.0 | 74.48 Neigh | 0.36448 | 0.36448 | 0.36448 | 0.0 | 12.11 Comm | 0.14107 | 0.14107 | 0.14107 | 0.0 | 4.69 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.03 Other | | 0.2612 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 182 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 : 95602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95602 -2596.8855 -2596.8855 17783.169 988.75643 -1065.1269 53425.877 -2596.8855 0 95700 -2597.1826 -2597.1826 686.56115 -351.16362 1697.3785 713.4686 -2597.1826 0 95800 -2597.1831 -2597.1831 -60.72915 -37.566522 -64.059973 -80.560956 -2597.1831 0 95900 -2597.1831 -2597.1831 13.268682 4.6805017 21.622783 13.50276 -2597.1831 0 96000 -2597.1831 -2597.1831 -3.8577367 -5.8499377 -7.4458203 1.7225478 -2597.1831 0 96100 -2597.1831 -2597.1831 0.20829226 -0.78081613 6.1084724 -4.7027795 -2597.1831 0 96200 -2597.1831 -2597.1831 0.39347863 1.0009251 0.40538467 -0.22587385 -2597.1831 0 96300 -2597.1831 -2597.1831 0.093021291 -0.10895338 0.46939359 -0.081376335 -2597.1831 0 96400 -2597.1831 -2597.1831 -0.094509222 -0.014930851 -0.10523101 -0.1633658 -2597.1831 0 96500 -2597.1831 -2597.1831 0.015824715 -0.00038373925 0.012338488 0.035519397 -2597.1831 0 96600 -2597.1831 -2597.1831 -0.0034436829 -0.0023854389 -0.0013342343 -0.0066113756 -2597.1831 0 96700 -2597.1831 -2597.1831 -0.0001750349 -0.00019227282 -0.00015718857 -0.0001756433 -2597.1831 0 96790 -2597.1831 -2597.1831 -2.6242532e-07 -3.1855134e-07 -1.4147195e-07 -3.2725269e-07 -2597.1831 0 Loop time of 4.14547 on 1 procs for 1188 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 = -2596.8855036 -2597.18312714 -2597.18312714 Force two-norm initial, final = 37.7894 3.53482e-10 Force max component initial, final = 35.7329 2.18863e-10 Final line search alpha, max atom move = 1 2.18863e-10 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.15 | 3.15 | 3.15 | 0.0 | 75.99 Neigh | 0.4352 | 0.4352 | 0.4352 | 0.0 | 10.50 Comm | 0.16827 | 0.16827 | 0.16827 | 0.0 | 4.06 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.03 Other | | 0.3901 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 198 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 : 96790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96790 -2595.0501 -2595.0501 16456.444 -114.55162 -453.86666 49937.751 -2595.0501 0 96800 -2595.2574 -2595.2574 2190.0057 2207.1008 -1924.6058 6287.5222 -2595.2574 0 96900 -2595.3044 -2595.3044 -337.93759 -1388.9955 -1029.4934 1404.6762 -2595.3044 0 97000 -2595.3062 -2595.3062 -18.324321 65.207163 -223.35967 103.17954 -2595.3062 0 97100 -2595.3063 -2595.3063 75.549734 82.431625 150.53839 -6.3208094 -2595.3063 0 97200 -2595.3063 -2595.3063 4.8884745 -3.5175788 33.231776 -15.048774 -2595.3063 0 97300 -2595.3063 -2595.3063 0.3940174 1.8147111 -0.18560797 -0.44705092 -2595.3063 0 97343 -2595.3063 -2595.3063 0.13377269 0.65425813 -0.36790198 0.11496194 -2595.3063 0 Loop time of 2.39497 on 1 procs for 553 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 = -2595.05008606 -2595.30630514 -2595.30630514 Force two-norm initial, final = 35.2586 0.000722896 Force max component initial, final = 33.4207 0.000438166 Final line search alpha, max atom move = 1 0.000438166 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 58.76 Neigh | 0.67454 | 0.67454 | 0.67454 | 0.0 | 28.16 Comm | 0.12715 | 0.12715 | 0.12715 | 0.0 | 5.31 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.03 Other | | 0.1852 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 298 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 : 97343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97343 -2593.4492 -2593.4492 14596.937 -1051.6624 -124.41238 44966.885 -2593.4492 0 97400 -2593.6497 -2593.6497 746.64277 1410.7124 463.86831 365.34758 -2593.6497 0 97500 -2593.6559 -2593.6559 -579.66119 -478.19697 -568.09146 -692.69513 -2593.6559 0 97600 -2593.656 -2593.656 4.6069336 13.009586 28.556771 -27.745557 -2593.656 0 97700 -2593.656 -2593.656 4.6221874 7.4842033 2.6080375 3.7743214 -2593.656 0 97800 -2593.656 -2593.656 -0.72000558 -0.99892235 -1.0498265 -0.11126789 -2593.656 0 97900 -2593.656 -2593.656 0.031935154 0.060505968 0.056213217 -0.020913724 -2593.656 0 98000 -2593.656 -2593.656 0.0025523371 -0.028013646 0.038498296 -0.0028276391 -2593.656 0 98086 -2593.656 -2593.656 0.00052608154 0.001158571 -0.00067892021 0.0010985938 -2593.656 0 Loop time of 2.68629 on 1 procs for 743 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 = -2593.44920117 -2593.6560233 -2593.6560233 Force two-norm initial, final = 31.7128 1.17479e-06 Force max component initial, final = 30.112 7.7633e-07 Final line search alpha, max atom move = 1 7.7633e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9102 | 1.9102 | 1.9102 | 0.0 | 71.11 Neigh | 0.41585 | 0.41585 | 0.41585 | 0.0 | 15.48 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 3.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.03 Other | | 0.2582 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 209 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 : 98086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98086 -2592.0838 -2592.0838 12518.057 -1579.0197 26.3117 39106.879 -2592.0838 0 98100 -2592.2159 -2592.2159 -5968.4611 3745.4262 -15788.965 -5861.8443 -2592.2159 0 98200 -2592.2405 -2592.2405 -88.048124 12.263888 -1556.824 1280.4158 -2592.2405 0 98300 -2592.241 -2592.241 -104.93454 -41.289521 -306.02748 32.513379 -2592.241 0 98400 -2592.241 -2592.241 -5.4942075 -3.139945 -6.5530838 -6.7895936 -2592.241 0 98500 -2592.241 -2592.241 0.062552598 -0.2250727 1.0503692 -0.63763873 -2592.241 0 98600 -2592.241 -2592.241 0.95723303 0.90510255 2.5317303 -0.56513375 -2592.241 0 98700 -2592.241 -2592.241 0.059851354 0.010293288 0.010118206 0.15914257 -2592.241 0 98786 -2592.241 -2592.241 0.040434095 0.0012837129 0.0031397696 0.1168788 -2592.241 0 Loop time of 2.51972 on 1 procs for 700 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 = -2592.08379498 -2592.24099993 -2592.24099993 Force two-norm initial, final = 27.5746 7.87043e-05 Force max component initial, final = 26.2025 7.83112e-05 Final line search alpha, max atom move = 1 7.83112e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8574 | 1.8574 | 1.8574 | 0.0 | 73.71 Neigh | 0.39957 | 0.39957 | 0.39957 | 0.0 | 15.86 Comm | 0.060629 | 0.060629 | 0.060629 | 0.0 | 2.41 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.03 Other | | 0.2012 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 185 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 : 98786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98786 -2590.9403 -2590.9403 10375.319 -1938.0837 50.386675 33013.653 -2590.9403 0 98800 -2591.0343 -2591.0343 -7987.064 -2782.0841 -16235.487 -4943.6214 -2591.0343 0 98900 -2591.0535 -2591.0535 -30.760806 122.42264 -158.87139 -55.833663 -2591.0535 0 99000 -2591.0538 -2591.0538 -30.551164 -78.88911 -25.792133 13.027751 -2591.0538 0 99100 -2591.0539 -2591.0539 11.894235 15.470976 23.220201 -3.0084727 -2591.0539 0 99200 -2591.0539 -2591.0539 8.6624574 7.1530354 8.306684 10.527653 -2591.0539 0 99264 -2591.0539 -2591.0539 -0.24699573 -1.5160961 1.8099834 -1.0348745 -2591.0539 0 Loop time of 1.88998 on 1 procs for 478 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 = -2590.94034006 -2591.05385637 -2591.05385637 Force two-norm initial, final = 23.2883 0.00177812 Force max component initial, final = 22.131 0.0012138 Final line search alpha, max atom move = 1 0.0012138 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 68.53 Neigh | 0.4045 | 0.4045 | 0.4045 | 0.0 | 21.40 Comm | 0.084615 | 0.084615 | 0.084615 | 0.0 | 4.48 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.03 Other | | 0.1048 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 196 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 : 99264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99264 -2590.0066 -2590.0066 8410.6757 -1993.1568 131.0127 27094.171 -2590.0066 0 99300 -2590.0785 -2590.0785 206.36123 -447.84799 796.21844 270.71324 -2590.0785 0 99400 -2590.0839 -2590.0839 113.24147 -452.79042 369.95106 422.56378 -2590.0839 0 99500 -2590.084 -2590.084 -3.9505454 -11.839501 -20.453899 20.441764 -2590.084 0 99600 -2590.0841 -2590.0841 -6.8867382 -18.825498 -2.8585355 1.0238184 -2590.0841 0 99700 -2590.0841 -2590.0841 8.9157777 12.655674 23.883374 -9.7917149 -2590.0841 0 99800 -2590.0841 -2590.0841 0.14363178 0.027382174 0.5665328 -0.16301964 -2590.0841 0 99900 -2590.0841 -2590.0841 -0.044863052 -0.0033079758 -0.048685319 -0.082595862 -2590.0841 0 99930 -2590.0841 -2590.0841 0.077126951 0.04407093 0.042725325 0.1445846 -2590.0841 0 Loop time of 2.59464 on 1 procs for 666 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 = -2590.00661814 -2590.08405689 -2590.08405689 Force two-norm initial, final = 19.1212 0.000111028 Force max component initial, final = 18.1706 9.69652e-05 Final line search alpha, max atom move = 1 9.69652e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7359 | 1.7359 | 1.7359 | 0.0 | 66.90 Neigh | 0.5714 | 0.5714 | 0.5714 | 0.0 | 22.02 Comm | 0.079127 | 0.079127 | 0.079127 | 0.0 | 3.05 Output | 0.015882 | 0.015882 | 0.015882 | 0.0 | 0.61 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.03 Other | | 0.1916 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 256 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 : 99930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99930 -2589.2714 -2589.2714 6610.6286 -1731.0743 170.67069 21392.289 -2589.2714 0 100000 -2589.3191 -2589.3191 39.827706 160.38995 57.547031 -98.453857 -2589.3191 0 100100 -2589.3203 -2589.3203 -21.921864 -29.115421 -42.498085 5.8479133 -2589.3203 0 100200 -2589.3203 -2589.3203 2.5768165 -5.5186303 -6.1301855 19.379265 -2589.3203 0 100300 -2589.3203 -2589.3203 3.1544927 3.7456378 -0.3755646 6.0934048 -2589.3203 0 100400 -2589.3203 -2589.3203 -0.90522096 1.1860255 -0.56333177 -3.3383565 -2589.3203 0 100500 -2589.3203 -2589.3203 -0.32605928 -1.0030023 -0.59116845 0.6159929 -2589.3203 0 100600 -2589.3203 -2589.3203 -0.49166433 -0.24997687 -0.045721839 -1.1792943 -2589.3203 0 100700 -2589.3203 -2589.3203 0.027381382 0.043807127 0.0050533719 0.033283646 -2589.3203 0 100800 -2589.3203 -2589.3203 0.071927897 0.023672592 0.24628622 -0.054175123 -2589.3203 0 100900 -2589.3203 -2589.3203 0.011069265 -0.010644982 0.052127312 -0.008274535 -2589.3203 0 100967 -2589.3203 -2589.3203 -0.010422927 -0.0054395151 -0.044430857 0.018601591 -2589.3203 0 Loop time of 3.66709 on 1 procs for 1037 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 = -2589.27137289 -2589.32030539 -2589.32030539 Force two-norm initial, final = 15.099 3.4714e-05 Force max component initial, final = 14.3518 2.98158e-05 Final line search alpha, max atom move = 1 2.98158e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7876 | 2.7876 | 2.7876 | 0.0 | 76.02 Neigh | 0.45212 | 0.45212 | 0.45212 | 0.0 | 12.33 Comm | 0.088736 | 0.088736 | 0.088736 | 0.0 | 2.42 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.03 Other | | 0.3372 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 198 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 : 100967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100967 -2588.724 -2588.724 4849.5236 -1433.4866 183.40189 15798.655 -2588.724 0 101000 -2588.7499 -2588.7499 -317.96712 228.69922 -523.63551 -658.96508 -2588.7499 0 101100 -2588.7514 -2588.7514 -86.687948 -101.73256 -169.64255 11.311269 -2588.7514 0 101200 -2588.7514 -2588.7514 -8.0740011 -22.956205 16.943113 -18.208912 -2588.7514 0 101300 -2588.7514 -2588.7514 -2.9302472 4.1563955 -6.8271621 -6.1199751 -2588.7514 0 101400 -2588.7514 -2588.7514 -0.18287627 -0.92292688 0.041814804 0.33248326 -2588.7514 0 101500 -2588.7514 -2588.7514 0.055968975 0.051496758 0.059594881 0.056815285 -2588.7514 0 101559 -2588.7514 -2588.7514 -0.0071819025 -0.0088097732 -0.0099537923 -0.0027821421 -2588.7514 0 Loop time of 2.36584 on 1 procs for 592 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 = -2588.72395915 -2588.7513985 -2588.7513985 Force two-norm initial, final = 11.1622 2.91626e-05 Force max component initial, final = 10.6022 6.68113e-06 Final line search alpha, max atom move = 1 6.68113e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4476 | 1.4476 | 1.4476 | 0.0 | 61.19 Neigh | 0.52397 | 0.52397 | 0.52397 | 0.0 | 22.15 Comm | 0.096519 | 0.096519 | 0.096519 | 0.0 | 4.08 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.03 Other | | 0.2968 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 210 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 : 101559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101559 -2588.3571 -2588.3571 3113.0931 -1014.5714 -105.87876 10459.729 -2588.3571 0 101600 -2588.3689 -2588.3689 -126.29652 -108.80552 -291.00448 20.92044 -2588.3689 0 101700 -2588.3694 -2588.3694 -18.166564 -37.387764 48.283099 -65.395025 -2588.3694 0 101800 -2588.3694 -2588.3694 -3.4055272 -5.6380462 -1.316938 -3.2615974 -2588.3694 0 101900 -2588.3694 -2588.3694 6.0574028 -5.6852577 13.928368 9.9290983 -2588.3694 0 102000 -2588.3694 -2588.3694 -0.0030601016 -0.044332674 -0.01611046 0.051262828 -2588.3694 0 102087 -2588.3694 -2588.3694 -0.028796861 -0.041982642 -0.02164877 -0.02275917 -2588.3694 0 Loop time of 2.02919 on 1 procs for 528 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 = -2588.3571364 -2588.36942456 -2588.36942456 Force two-norm initial, final = 7.39682 3.55031e-05 Force max component initial, final = 7.0209 2.81845e-05 Final line search alpha, max atom move = 1 2.81845e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3129 | 1.3129 | 1.3129 | 0.0 | 64.70 Neigh | 0.42194 | 0.42194 | 0.42194 | 0.0 | 20.79 Comm | 0.097071 | 0.097071 | 0.097071 | 0.0 | 4.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.03 Other | | 0.1965 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 177 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 : 102087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102087 -2588.1658 -2588.1658 1576.1127 -630.69628 -18.178051 5377.2125 -2588.1658 0 102100 -2588.1686 -2588.1686 -1978.8241 -2033.6335 -1088.1008 -2814.7381 -2588.1686 0 102200 -2588.1692 -2588.1692 9.2563799 -35.346871 -10.076766 73.192777 -2588.1692 0 102300 -2588.1692 -2588.1692 -0.87182384 17.52407 -24.101222 3.9616809 -2588.1692 0 102400 -2588.1692 -2588.1692 -0.10268451 0.41812316 -0.43706248 -0.2891142 -2588.1692 0 102500 -2588.1692 -2588.1692 1.2365503 1.1577758 1.1493846 1.4024907 -2588.1692 0 102509 -2588.1692 -2588.1692 0.02986165 0.060895755 0.064982891 -0.036293697 -2588.1692 0 Loop time of 1.47123 on 1 procs for 422 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 = -2588.16583335 -2588.1692018 -2588.1692018 Force two-norm initial, final = 3.81419 0.000200013 Force max component initial, final = 3.60988 4.36278e-05 Final line search alpha, max atom move = 1 4.36278e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 76.82 Neigh | 0.16338 | 0.16338 | 0.16338 | 0.0 | 11.11 Comm | 0.055856 | 0.055856 | 0.055856 | 0.0 | 3.80 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.03 Other | | 0.1212 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 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 : 102509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102509 -2588.1468 -2588.1468 318.42154 213.95041 16.333727 724.98049 -2588.1468 0 102600 -2588.1468 -2588.1468 19.23441 22.245096 22.91089 12.547243 -2588.1468 0 102700 -2588.1468 -2588.1468 0.17578843 0.70525727 0.13315926 -0.31105123 -2588.1468 0 102800 -2588.1468 -2588.1468 0.0057334073 0.32621975 0.10387379 -0.41289331 -2588.1468 0 102900 -2588.1468 -2588.1468 -0.0044219882 -0.0072929047 -0.0039247597 -0.0020483001 -2588.1468 0 103000 -2588.1468 -2588.1468 -3.315808e-05 1.8990257e-05 5.931757e-05 -0.00017778207 -2588.1468 0 103066 -2588.1468 -2588.1468 -1.4829041e-06 -8.5378692e-07 -2.064273e-06 -1.5306522e-06 -2588.1468 0 Loop time of 1.88666 on 1 procs for 557 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 = -2588.14676226 -2588.1468163 -2588.1468163 Force two-norm initial, final = 0.526052 2.12375e-09 Force max component initial, final = 0.486737 1.38593e-09 Final line search alpha, max atom move = 1 1.38593e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4884 | 1.4884 | 1.4884 | 0.0 | 78.89 Neigh | 0.10895 | 0.10895 | 0.10895 | 0.0 | 5.77 Comm | 0.077937 | 0.077937 | 0.077937 | 0.0 | 4.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.04 Other | | 0.2105 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103066 -2588.2979 -2588.2979 -1175.3922 451.85108 24.769527 -4002.7973 -2588.2979 0 103100 -2588.2997 -2588.2997 68.4375 -436.38709 726.43498 -84.735395 -2588.2997 0 103200 -2588.2998 -2588.2998 -7.3384827 -9.7138335 2.2319572 -14.533572 -2588.2998 0 103300 -2588.2998 -2588.2998 1.1402236 0.81940494 0.38222016 2.2190457 -2588.2998 0 103400 -2588.2998 -2588.2998 0.10072501 0.16064436 0.44605576 -0.30452509 -2588.2998 0 103500 -2588.2998 -2588.2998 -0.0014173803 -0.012285384 0.0074134337 0.0006198091 -2588.2998 0 103600 -2588.2998 -2588.2998 -3.7365512e-05 -2.9257368e-05 -5.6956092e-05 -2.5883075e-05 -2588.2998 0 103700 -2588.2998 -2588.2998 6.6895713e-07 -6.2738044e-06 2.5013361e-06 5.7793397e-06 -2588.2998 0 103716 -2588.2998 -2588.2998 -9.6081871e-07 -1.0735145e-06 -9.8958207e-07 -8.1935961e-07 -2588.2998 0 Loop time of 2.11755 on 1 procs for 650 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 = -2588.29786323 -2588.29982673 -2588.29982673 Force two-norm initial, final = 2.83828 1.19468e-09 Force max component initial, final = 2.68743 7.20699e-10 Final line search alpha, max atom move = 1 7.20699e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6456 | 1.6456 | 1.6456 | 0.0 | 77.71 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 7.12 Comm | 0.050638 | 0.050638 | 0.050638 | 0.0 | 2.39 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.03 Other | | 0.2698 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103716 -2588.6233 -2588.6233 -2711.8356 744.52893 -104.63874 -8775.3971 -2588.6233 0 103800 -2588.6323 -2588.6323 -394.37164 -334.33572 -949.3408 100.56161 -2588.6323 0 103900 -2588.6324 -2588.6324 -13.699914 -4.6440028 -30.830534 -5.625206 -2588.6324 0 104000 -2588.6324 -2588.6324 -11.208275 6.291668 -11.180894 -28.735599 -2588.6324 0 104100 -2588.6324 -2588.6324 -1.0202879 -4.7441263 -3.2214976 4.9047601 -2588.6324 0 104200 -2588.6324 -2588.6324 -0.012784043 0.11620581 0.044788289 -0.19934623 -2588.6324 0 104238 -2588.6324 -2588.6324 -0.041841419 -0.15383968 0.16700017 -0.13868475 -2588.6324 0 Loop time of 1.84631 on 1 procs for 522 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 = -2588.62325931 -2588.63244512 -2588.63244512 Force two-norm initial, final = 6.19309 0.00019372 Force max component initial, final = 5.89135 0.000112102 Final line search alpha, max atom move = 1 0.000112102 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 75.32 Neigh | 0.24658 | 0.24658 | 0.24658 | 0.0 | 13.36 Comm | 0.038884 | 0.038884 | 0.038884 | 0.0 | 2.11 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.03 Other | | 0.1695 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104238 -2589.1286 -2589.1286 -4081.8942 1103.7777 -60.613992 -13288.846 -2589.1286 0 104300 -2589.1498 -2589.1498 -678.1258 -1675.5776 -576.13057 217.33072 -2589.1498 0 104400 -2589.1502 -2589.1502 11.692969 14.873242 19.036969 1.1686947 -2589.1502 0 104500 -2589.1502 -2589.1502 5.7680269 -34.827848 1.5440311 50.587898 -2589.1502 0 104600 -2589.1502 -2589.1502 -8.2216769 -6.0056254 -12.463299 -6.1961062 -2589.1502 0 104700 -2589.1502 -2589.1502 -1.3299182 0.72746127 -3.6115628 -1.105653 -2589.1502 0 104800 -2589.1502 -2589.1502 -0.27656586 -0.26709754 -1.0985926 0.53599252 -2589.1502 0 104900 -2589.1502 -2589.1502 0.15200525 -0.5166658 0.68683668 0.28584486 -2589.1502 0 104907 -2589.1502 -2589.1502 -0.015838834 -0.044999712 -0.734708 0.73219121 -2589.1502 0 Loop time of 2.42466 on 1 procs for 669 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 = -2589.12857255 -2589.15015857 -2589.15015857 Force two-norm initial, final = 9.38162 0.000736204 Force max component initial, final = 8.92026 0.000493091 Final line search alpha, max atom move = 1 0.000493091 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7803 | 1.7803 | 1.7803 | 0.0 | 73.43 Neigh | 0.30557 | 0.30557 | 0.30557 | 0.0 | 12.60 Comm | 0.05082 | 0.05082 | 0.05082 | 0.0 | 2.10 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.03 Other | | 0.2869 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104907 -2589.8207 -2589.8207 -5702.3027 1295.1012 -383.71537 -18018.294 -2589.8207 0 105000 -2589.8601 -2589.8601 -131.59746 -205.71472 -72.982085 -116.09557 -2589.8601 0 105100 -2589.8606 -2589.8606 -51.334113 -43.577244 -396.69945 286.27435 -2589.8606 0 105200 -2589.8606 -2589.8606 3.9586939 4.2777802 7.7898102 -0.19150875 -2589.8606 0 105300 -2589.8606 -2589.8606 -1.3743134 1.4287985 -2.0570379 -3.4947006 -2589.8606 0 105400 -2589.8606 -2589.8606 0.30968011 1.6322081 -0.30263827 -0.4005295 -2589.8606 0 105500 -2589.8606 -2589.8606 -0.031510565 0.081119479 -0.22532261 0.049671441 -2589.8606 0 105600 -2589.8606 -2589.8606 -0.0015037151 0.00054901275 -0.0040507635 -0.0010093947 -2589.8606 0 105700 -2589.8606 -2589.8606 -1.3897194e-06 -4.0913468e-07 -2.2045213e-06 -1.5555022e-06 -2589.8606 0 105741 -2589.8606 -2589.8606 1.3944942e-06 -5.6276338e-07 3.2871203e-06 1.4591257e-06 -2589.8606 0 Loop time of 2.87554 on 1 procs for 834 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.82068727 -2589.86057648 -2589.86057648 Force two-norm initial, final = 12.7033 2.66306e-09 Force max component initial, final = 12.0925 2.20553e-09 Final line search alpha, max atom move = 1 2.20553e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2828 | 2.2828 | 2.2828 | 0.0 | 79.39 Neigh | 0.25968 | 0.25968 | 0.25968 | 0.0 | 9.03 Comm | 0.094395 | 0.094395 | 0.094395 | 0.0 | 3.28 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.04 Other | | 0.2374 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 142 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 : 105741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105741 -2590.7104 -2590.7104 -6958.8032 1608.4579 -78.490195 -22406.377 -2590.7104 0 105800 -2590.772 -2590.772 137.83744 118.18718 -196.47699 491.80214 -2590.772 0 105900 -2590.7736 -2590.7736 99.225304 -21.715717 197.38426 122.00737 -2590.7736 0 106000 -2590.7737 -2590.7737 -9.4418346 16.034124 -4.5407039 -39.818924 -2590.7737 0 106100 -2590.7737 -2590.7737 -9.0847351 -12.796299 -8.2218308 -6.236076 -2590.7737 0 106200 -2590.7737 -2590.7737 0.66267613 3.5802589 -0.30140777 -1.2908227 -2590.7737 0 106300 -2590.7737 -2590.7737 0.82101719 -2.3593133 3.0475584 1.7748065 -2590.7737 0 106363 -2590.7737 -2590.7737 -0.1164034 -0.59738597 1.1052415 -0.85706572 -2590.7737 0 Loop time of 2.34709 on 1 procs for 622 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 = -2590.71040873 -2590.77367863 -2590.77367863 Force two-norm initial, final = 15.8032 0.00107916 Force max component initial, final = 15.0333 0.000741323 Final line search alpha, max atom move = 1 0.000741323 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 68.28 Neigh | 0.47853 | 0.47853 | 0.47853 | 0.0 | 20.39 Comm | 0.066729 | 0.066729 | 0.066729 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.03 Other | | 0.1984 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 198 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 : 106363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106363 -2591.808 -2591.808 -8444.8225 1581.028 -61.637453 -26853.858 -2591.808 0 106400 -2591.8939 -2591.8939 -964.24208 -1041.2092 -1162.287 -689.22997 -2591.8939 0 106500 -2591.9007 -2591.9007 -112.24111 50.938999 -6.0954387 -381.56691 -2591.9007 0 106600 -2591.9008 -2591.9008 35.694367 99.625067 -9.7997282 17.257764 -2591.9008 0 106700 -2591.9008 -2591.9008 2.1666869 3.0511006 5.7896777 -2.3407175 -2591.9008 0 106800 -2591.9008 -2591.9008 -0.25859386 -0.74718881 -0.48134544 0.45275268 -2591.9008 0 106900 -2591.9008 -2591.9008 -0.054900213 -0.06328803 0.20125215 -0.30266476 -2591.9008 0 107000 -2591.9008 -2591.9008 -0.080445863 0.06819189 -0.62383457 0.31430509 -2591.9008 0 107100 -2591.9008 -2591.9008 0.066686968 0.042105555 0.095404039 0.062551309 -2591.9008 0 107200 -2591.9008 -2591.9008 8.9982825e-06 -0.00023062093 0.00029244826 -3.4832483e-05 -2591.9008 0 107300 -2591.9008 -2591.9008 -1.7434847e-07 -1.0443306e-07 -1.2560014e-07 -2.9301222e-07 -2591.9008 0 107367 -2591.9008 -2591.9008 -5.9939751e-08 -5.8985612e-08 -6.3909105e-08 -5.6924538e-08 -2591.9008 0 Loop time of 3.49022 on 1 procs for 1004 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 = -2591.80802434 -2591.90079647 -2591.90079647 Force two-norm initial, final = 18.931 9.40044e-11 Force max component initial, final = 18.0111 4.28487e-11 Final line search alpha, max atom move = 1 4.28487e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6162 | 2.6162 | 2.6162 | 0.0 | 74.96 Neigh | 0.40686 | 0.40686 | 0.40686 | 0.0 | 11.66 Comm | 0.1654 | 0.1654 | 0.1654 | 0.0 | 4.74 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.03 Other | | 0.3003 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 188 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 : 107367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107367 -2593.1257 -2593.1257 -9872.2101 1504.4151 -20.81185 -31100.234 -2593.1257 0 107400 -2593.2455 -2593.2455 -409.78792 -436.76044 -449.08209 -343.52124 -2593.2455 0 107500 -2593.2531 -2593.2531 17.363474 -153.85106 129.50822 76.433257 -2593.2531 0 107600 -2593.2532 -2593.2532 -70.567696 -73.903872 -217.60341 79.804192 -2593.2532 0 107700 -2593.2532 -2593.2532 26.053336 1.3272237 14.942764 61.89002 -2593.2532 0 107800 -2593.2532 -2593.2532 -1.3685709 -0.40443796 -0.65659936 -3.0446755 -2593.2532 0 107900 -2593.2532 -2593.2532 0.0013752233 -0.069622322 0.020395122 0.05335287 -2593.2532 0 108000 -2593.2532 -2593.2532 -2.5357829e-05 0.00065158579 -0.00068412614 -4.3533137e-05 -2593.2532 0 108048 -2593.2532 -2593.2532 -4.0011452e-05 0.0001598027 2.91488e-05 -0.00030898585 -2593.2532 0 Loop time of 2.55963 on 1 procs for 681 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 = -2593.12570771 -2593.25324676 -2593.25324676 Force two-norm initial, final = 21.9271 2.45333e-07 Force max component initial, final = 20.8507 2.07156e-07 Final line search alpha, max atom move = 1 2.07156e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8545 | 1.8545 | 1.8545 | 0.0 | 72.45 Neigh | 0.36942 | 0.36942 | 0.36942 | 0.0 | 14.43 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 4.35 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.03 Other | | 0.2234 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 216 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 : 108048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108048 -2594.671 -2594.671 -11365.045 1044.2547 39.606334 -35178.995 -2594.671 0 108100 -2594.8332 -2594.8332 17.825178 -1367.3361 255.5135 1165.2981 -2594.8332 0 108200 -2594.8383 -2594.8383 -119.19302 -84.316878 -234.83415 -38.428027 -2594.8383 0 108300 -2594.8384 -2594.8384 12.304396 64.036401 43.059999 -70.183211 -2594.8384 0 108400 -2594.8384 -2594.8384 0.042828787 1.7508956 -2.6425113 1.0201021 -2594.8384 0 108500 -2594.8384 -2594.8384 2.5783828 14.938399 -6.9501719 -0.25307855 -2594.8384 0 108600 -2594.8384 -2594.8384 0.022528736 0.21902754 -0.10580452 -0.045636808 -2594.8384 0 108700 -2594.8384 -2594.8384 -0.090792965 -0.077943379 -0.060467723 -0.13396779 -2594.8384 0 108800 -2594.8384 -2594.8384 0.0014988073 0.0026371555 0.02765491 -0.025795644 -2594.8384 0 108900 -2594.8384 -2594.8384 1.3593078e-06 5.2951314e-06 -1.9622294e-06 7.4502137e-07 -2594.8384 0 109000 -2594.8384 -2594.8384 -1.0035693e-07 -3.6641118e-08 -2.4171797e-08 -2.4025788e-07 -2594.8384 0 109009 -2594.8384 -2594.8384 -1.0366514e-07 -1.4326774e-07 -1.2711976e-07 -4.060792e-08 -2594.8384 0 Loop time of 3.45459 on 1 procs for 961 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 = -2594.6709881 -2594.83837689 -2594.83837689 Force two-norm initial, final = 24.8003 1.62093e-10 Force max component initial, final = 23.574 9.59467e-11 Final line search alpha, max atom move = 1 9.59467e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6733 | 2.6733 | 2.6733 | 0.0 | 77.39 Neigh | 0.39318 | 0.39318 | 0.39318 | 0.0 | 11.38 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 2.92 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.03 Other | | 0.2859 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 216 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 : 109009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109009 -2596.4454 -2596.4454 -12774.819 296.04865 204.03185 -38824.537 -2596.4454 0 109100 -2596.6531 -2596.6531 -446.86835 -108.16644 -666.2712 -566.16741 -2596.6531 0 109200 -2596.6535 -2596.6535 9.4390606 9.6526572 -3.4458959 22.110421 -2596.6535 0 109300 -2596.6535 -2596.6535 36.307429 35.526238 52.506232 20.889817 -2596.6535 0 109400 -2596.6535 -2596.6535 -4.8417844 -8.8653664 0.60688113 -6.2668679 -2596.6535 0 109500 -2596.6535 -2596.6535 -0.11071525 -0.19057455 0.41220502 -0.55377622 -2596.6535 0 109600 -2596.6535 -2596.6535 -0.018905665 -0.046170862 -0.089997442 0.079451309 -2596.6535 0 109700 -2596.6535 -2596.6535 -0.0026406582 0.0062050484 0.0036700789 -0.017797102 -2596.6535 0 109800 -2596.6535 -2596.6535 -6.2299523e-07 -1.7010442e-06 9.0299233e-07 -1.0709338e-06 -2596.6535 0 109835 -2596.6535 -2596.6535 4.9296763e-08 -8.5010025e-08 -4.9382188e-08 2.822825e-07 -2596.6535 0 Loop time of 3.06818 on 1 procs for 826 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 = -2596.44539813 -2596.65348804 -2596.65348804 Force two-norm initial, final = 27.3796 3.60861e-10 Force max component initial, final = 26.0028 1.89064e-10 Final line search alpha, max atom move = 1 1.89064e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1341 | 2.1341 | 2.1341 | 0.0 | 69.56 Neigh | 0.44841 | 0.44841 | 0.44841 | 0.0 | 14.61 Comm | 0.17091 | 0.17091 | 0.17091 | 0.0 | 5.57 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.03 Other | | 0.3135 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 228 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 : 109835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109835 -2598.4269 -2598.4269 -13837.469 -626.48362 641.33736 -41527.262 -2598.4269 0 109900 -2598.666 -2598.666 1520.8939 3088.8421 21.096505 1452.743 -2598.666 0 110000 -2598.6713 -2598.6713 -18.01936 -22.929998 -22.732715 -8.3953664 -2598.6713 0 110100 -2598.6713 -2598.6713 -80.910151 -5.0900758 -4.7457465 -232.89463 -2598.6713 0 110200 -2598.6714 -2598.6714 -18.658042 -16.512637 2.1417725 -41.603262 -2598.6714 0 110300 -2598.6714 -2598.6714 1.3892312 -1.3166513 5.5037945 -0.019449494 -2598.6714 0 110400 -2598.6714 -2598.6714 -0.33195198 -0.22855933 -0.60664931 -0.16064731 -2598.6714 0 110500 -2598.6714 -2598.6714 0.19455379 -0.11067103 0.86535978 -0.17102739 -2598.6714 0 110600 -2598.6714 -2598.6714 0.3239041 0.29752649 0.2046802 0.4695056 -2598.6714 0 110700 -2598.6714 -2598.6714 0.019598095 0.012373528 0.0041196091 0.042301149 -2598.6714 0 110800 -2598.6714 -2598.6714 0.0040465904 0.0024632633 0.0063895951 0.0032869128 -2598.6714 0 110900 -2598.6714 -2598.6714 0.00019311924 0.00014249786 0.00024416539 0.00019269449 -2598.6714 0 110996 -2598.6714 -2598.6714 -2.6433004e-08 3.2583145e-08 7.8519525e-08 -1.9040168e-07 -2598.6714 0 Loop time of 3.97008 on 1 procs for 1161 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 = -2598.42694396 -2598.67136121 -2598.67136121 Force two-norm initial, final = 29.321 2.57501e-10 Force max component initial, final = 27.7965 1.27453e-10 Final line search alpha, max atom move = 1 1.27453e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0489 | 3.0489 | 3.0489 | 0.0 | 76.80 Neigh | 0.37783 | 0.37783 | 0.37783 | 0.0 | 9.52 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 3.83 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.04 Other | | 0.3896 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 195 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 : 110996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110996 -2600.5609 -2600.5609 -14538.886 -2058.7402 1280.2827 -42838.2 -2600.5609 0 111000 -2600.7226 -2600.7226 15603.611 26545.74 24008.55 -3743.4558 -2600.7226 0 111100 -2600.8277 -2600.8277 -5.9488093 92.320568 89.898292 -200.06529 -2600.8277 0 111200 -2600.8281 -2600.8281 -39.806926 -49.724392 -59.08749 -10.608895 -2600.8281 0 111300 -2600.8281 -2600.8281 0.73615417 -46.520973 34.296904 14.432532 -2600.8281 0 111400 -2600.8281 -2600.8281 5.5367286 -12.973529 23.413847 6.1698682 -2600.8281 0 111500 -2600.8281 -2600.8281 0.21369146 1.7785442 -0.099051881 -1.0384179 -2600.8281 0 111600 -2600.8281 -2600.8281 0.20913097 0.243347 0.14994174 0.23410416 -2600.8281 0 111620 -2600.8281 -2600.8281 -0.026001493 0.08262304 0.011224519 -0.17185204 -2600.8281 0 Loop time of 2.32097 on 1 procs for 624 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 = -2600.56091618 -2600.82809179 -2600.82809179 Force two-norm initial, final = 30.3177 0.000140263 Force max component initial, final = 28.6561 0.000114967 Final line search alpha, max atom move = 1 0.000114967 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5399 | 1.5399 | 1.5399 | 0.0 | 66.35 Neigh | 0.42266 | 0.42266 | 0.42266 | 0.0 | 18.21 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 4.37 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.64 Other | | 0.2417 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 187 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 : 111620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111620 -2602.7379 -2602.7379 -14499.628 -3912.477 2295.5871 -41881.994 -2602.7379 0 111700 -2602.9934 -2602.9934 -1098.7667 -1683.9127 365.15917 -1977.5465 -2602.9934 0 111800 -2602.997 -2602.997 -16.844435 49.502285 106.79964 -206.83523 -2602.997 0 111900 -2602.9971 -2602.9971 127.22496 76.429163 202.35919 102.88652 -2602.9971 0 112000 -2602.9971 -2602.9971 -16.808149 -0.43086614 -22.558488 -27.435093 -2602.9971 0 112100 -2602.9971 -2602.9971 -4.6868106 -3.5323949 -4.4897478 -6.0382892 -2602.9971 0 112200 -2602.9971 -2602.9971 0.27029089 -0.061589319 0.45566564 0.41679634 -2602.9971 0 112300 -2602.9971 -2602.9971 0.13669156 0.071453968 0.026201328 0.31241938 -2602.9971 0 112400 -2602.9971 -2602.9971 -0.019939361 -0.022332924 -0.0079845623 -0.029500597 -2602.9971 0 112500 -2602.9971 -2602.9971 0.0047731336 0.0055199264 0.0051405899 0.0036588845 -2602.9971 0 112600 -2602.9971 -2602.9971 0.0017010639 0.0025302288 0.00066257063 0.0019103922 -2602.9971 0 112700 -2602.9971 -2602.9971 0.00097843324 0.00089722985 0.00094284607 0.0010952238 -2602.9971 0 112784 -2602.9971 -2602.9971 2.8377127e-07 1.4498329e-07 1.3447231e-07 5.7185822e-07 -2602.9971 0 Loop time of 4.08937 on 1 procs for 1164 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 = -2602.73794115 -2602.99706823 -2602.99706823 Force two-norm initial, final = 29.7909 5.61505e-10 Force max component initial, final = 27.9987 3.82335e-10 Final line search alpha, max atom move = 1 3.82335e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9569 | 2.9569 | 2.9569 | 0.0 | 72.31 Neigh | 0.52892 | 0.52892 | 0.52892 | 0.0 | 12.93 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 3.89 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.020219 | 0.020219 | 0.020219 | 0.0 | 0.49 Other | | 0.4238 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 273 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 : 112784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112784 -2604.7668 -2604.7668 -13565.274 -6192.5775 3659.3193 -38162.564 -2604.7668 0 112800 -2604.9502 -2604.9502 2011.3644 4514.6683 667.17701 852.24777 -2604.9502 0 112900 -2604.9793 -2604.9793 471.83927 3.911713 931.97861 479.62748 -2604.9793 0 113000 -2604.9798 -2604.9798 -8.7900446 -9.6706302 -8.7343737 -7.96513 -2604.9798 0 113100 -2604.9799 -2604.9799 -26.958098 -61.440595 27.722994 -47.156693 -2604.9799 0 113200 -2604.9799 -2604.9799 0.30564779 0.60294802 0.29023331 0.023762029 -2604.9799 0 113300 -2604.9799 -2604.9799 -0.025014325 -0.023046971 -0.032190741 -0.019805264 -2604.9799 0 113400 -2604.9799 -2604.9799 5.1369459e-05 4.981401e-05 0.00026358277 -0.0001592884 -2604.9799 0 113457 -2604.9799 -2604.9799 0.00030917403 0.00047431537 -5.0895464e-05 0.00050410218 -2604.9799 0 Loop time of 2.50514 on 1 procs for 673 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 = -2604.76680628 -2604.97985769 -2604.97985769 Force two-norm initial, final = 27.4238 4.66403e-07 Force max component initial, final = 25.497 3.36839e-07 Final line search alpha, max atom move = 1 3.36839e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7474 | 1.7474 | 1.7474 | 0.0 | 69.75 Neigh | 0.41319 | 0.41319 | 0.41319 | 0.0 | 16.49 Comm | 0.083651 | 0.083651 | 0.083651 | 0.0 | 3.34 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.03 Other | | 0.2599 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 206 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 : 113457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113457 -2606.3985 -2606.3985 -10705.972 -8336.7779 5749.7343 -29530.872 -2606.3985 0 113500 -2606.522 -2606.522 -1197.3426 -2457.4475 1166.2999 -2300.8802 -2606.522 0 113600 -2606.527 -2606.527 13.468205 -1.6568774 -78.796429 120.85792 -2606.527 0 113700 -2606.5271 -2606.5271 -10.408689 -12.50293 -17.949471 -0.77366501 -2606.5271 0 113800 -2606.5271 -2606.5271 1.3068946 2.2036174 5.3631648 -3.6460983 -2606.5271 0 113900 -2606.5271 -2606.5271 -8.9873565 -3.7947735 -11.192625 -11.974671 -2606.5271 0 114000 -2606.5271 -2606.5271 -0.5314826 -0.65246698 -0.42437169 -0.51760915 -2606.5271 0 114008 -2606.5271 -2606.5271 -0.62531141 -0.47018969 -0.94928609 -0.45645847 -2606.5271 0 Loop time of 2.22646 on 1 procs for 551 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 = -2606.39847837 -2606.52708024 -2606.52708024 Force two-norm initial, final = 21.995 0.00103917 Force max component initial, final = 19.7197 0.000633552 Final line search alpha, max atom move = 1 0.000633552 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 64.74 Neigh | 0.54377 | 0.54377 | 0.54377 | 0.0 | 24.42 Comm | 0.085348 | 0.085348 | 0.085348 | 0.0 | 3.83 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.155 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 226 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 : 114008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114008 -2607.3844 -2607.3844 -6679.4724 -10468.814 7937.237 -17506.84 -2607.3844 0 114100 -2607.4281 -2607.4281 387.61456 637.00159 408.32161 117.52048 -2607.4281 0 114200 -2607.429 -2607.429 -8.5007634 -5.4828977 -14.116042 -5.9033504 -2607.429 0 114300 -2607.429 -2607.429 69.64686 2.2694229 106.74323 99.927928 -2607.429 0 114400 -2607.429 -2607.429 -6.1490937 -6.0093099 -7.0258712 -5.4120999 -2607.429 0 114500 -2607.429 -2607.429 -0.40092061 -1.0398057 -1.3579393 1.1949832 -2607.429 0 114600 -2607.429 -2607.429 0.1603917 -0.72684048 0.65384027 0.5541753 -2607.429 0 114700 -2607.429 -2607.429 0.24946576 0.38085479 1.1186627 -0.75112019 -2607.429 0 114800 -2607.429 -2607.429 0.013225612 -0.0024664587 -0.067734692 0.10987799 -2607.429 0 114900 -2607.429 -2607.429 -0.00013089137 0.00013142958 8.7846857e-05 -0.00061195054 -2607.429 0 115000 -2607.429 -2607.429 9.2348579e-06 7.1083098e-06 1.0634669e-05 9.9615952e-06 -2607.429 0 115100 -2607.429 -2607.429 -2.912381e-07 6.4179868e-07 -1.8446943e-06 3.2918133e-07 -2607.429 0 115126 -2607.429 -2607.429 -4.1782139e-08 -7.0671612e-09 6.0408776e-08 -1.7868803e-07 -2607.429 0 Loop time of 3.74888 on 1 procs for 1118 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 = -2607.38438887 -2607.42897652 -2607.42897652 Force two-norm initial, final = 15.1961 2.57417e-10 Force max component initial, final = 11.6859 1.19282e-10 Final line search alpha, max atom move = 1 1.19282e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7854 | 2.7854 | 2.7854 | 0.0 | 74.30 Neigh | 0.33996 | 0.33996 | 0.33996 | 0.0 | 9.07 Comm | 0.18257 | 0.18257 | 0.18257 | 0.0 | 4.87 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.03 Other | | 0.4394 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 172 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 : 115126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115126 -2607.6153 -2607.6153 -1387.7059 -10581.925 10031.423 -3612.6153 -2607.6153 0 115200 -2607.6188 -2607.6188 119.44169 43.496685 104.60596 210.22244 -2607.6188 0 115300 -2607.6189 -2607.6189 -16.746087 -19.618207 -16.941289 -13.678767 -2607.6189 0 115400 -2607.6189 -2607.6189 0.089386687 -1.2397944 0.37996287 1.1279916 -2607.6189 0 115500 -2607.6189 -2607.6189 0.0036026613 0.0084006549 0.054156495 -0.051749166 -2607.6189 0 115600 -2607.6189 -2607.6189 -0.0004136825 -0.001111373 -2.0666895e-05 -0.00010900764 -2607.6189 0 115700 -2607.6189 -2607.6189 -1.2855159e-05 -7.3350156e-06 -1.7451371e-05 -1.3779091e-05 -2607.6189 0 115799 -2607.6189 -2607.6189 -7.6481547e-09 1.9523116e-07 -6.3292822e-08 -1.548828e-07 -2607.6189 0 Loop time of 2.25993 on 1 procs for 673 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 = -2607.61528299 -2607.61886789 -2607.61886789 Force two-norm initial, final = 10.0637 2.52082e-10 Force max component initial, final = 7.06188 1.30315e-10 Final line search alpha, max atom move = 1 1.30315e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7963 | 1.7963 | 1.7963 | 0.0 | 79.48 Neigh | 0.15673 | 0.15673 | 0.15673 | 0.0 | 6.94 Comm | 0.093937 | 0.093937 | 0.093937 | 0.0 | 4.16 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.212 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115799 -2607.1044 -2607.1044 3812.2767 722.5218 579.54499 10134.763 -2607.1044 0 115800 -2607.105 -2607.105 -2494.9997 -2839.6867 -2884.1207 -1761.1916 -2607.105 0 115900 -2607.1181 -2607.1181 45.475091 -15.424989 124.66534 27.184928 -2607.1181 0 116000 -2607.1181 -2607.1181 -57.927814 -97.721835 -32.272374 -43.789233 -2607.1181 0 116100 -2607.1181 -2607.1181 -2.7774711 -7.0824116 -0.78688225 -0.46311934 -2607.1181 0 116200 -2607.1181 -2607.1181 0.39624821 0.68329737 1.2238137 -0.71836645 -2607.1181 0 116290 -2607.1181 -2607.1181 0.89610036 0.50398696 1.5678568 0.61645733 -2607.1181 0 Loop time of 1.80159 on 1 procs for 491 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 = -2607.1043767 -2607.11813144 -2607.11813144 Force two-norm initial, final = 7.22997 0.00119336 Force max component initial, final = 6.76316 0.00104641 Final line search alpha, max atom move = 1 0.00104641 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 69.60 Neigh | 0.33045 | 0.33045 | 0.33045 | 0.0 | 18.34 Comm | 0.083795 | 0.083795 | 0.083795 | 0.0 | 4.65 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.03 Other | | 0.1328 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 130 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 : 116290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116290 -2606.5907 -2606.5907 3970.6715 -9437.6169 10670.398 10679.233 -2606.5907 0 116300 -2606.6029 -2606.6029 -2352.2827 -2499.1563 326.95394 -4884.6458 -2606.6029 0 116400 -2606.6072 -2606.6072 109.69143 544.75062 -264.21454 48.538211 -2606.6072 0 116500 -2606.6072 -2606.6072 -24.002847 -51.010229 17.301872 -38.300184 -2606.6072 0 116600 -2606.6072 -2606.6072 -7.489756 2.0482926 -1.7127439 -22.804817 -2606.6072 0 116700 -2606.6072 -2606.6072 -0.15100612 -3.1583897 3.0931382 -0.3877669 -2606.6072 0 116800 -2606.6072 -2606.6072 -0.92679404 -1.4391489 -1.5989898 0.25775657 -2606.6072 0 116900 -2606.6072 -2606.6072 0.14879336 0.059126709 -0.050039124 0.4372925 -2606.6072 0 117000 -2606.6072 -2606.6072 0.065892345 0.0028448673 0.12386826 0.070963905 -2606.6072 0 117100 -2606.6072 -2606.6072 4.0807245e-05 -0.00073631178 0.00070190584 0.00015682768 -2606.6072 0 117173 -2606.6072 -2606.6072 -3.3854522e-07 -4.4279249e-06 2.8599614e-06 5.5232782e-07 -2606.6072 0 Loop time of 3.17182 on 1 procs for 883 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 = -2606.59070826 -2606.60720472 -2606.60720472 Force two-norm initial, final = 12.161 9.76118e-09 Force max component initial, final = 7.12734 2.95633e-09 Final line search alpha, max atom move = 1 2.95633e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2803 | 2.2803 | 2.2803 | 0.0 | 71.89 Neigh | 0.424 | 0.424 | 0.424 | 0.0 | 13.37 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 3.80 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.03 Other | | 0.3457 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 204 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 : 117173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117173 -2605.7323 -2605.7323 6710.3127 -8299.1941 10470.181 17959.951 -2605.7323 0 117200 -2605.7702 -2605.7702 1231.3604 -488.41402 1364.8896 2817.6055 -2605.7702 0 117300 -2605.7733 -2605.7733 -107.63367 -308.33488 208.99881 -223.56494 -2605.7733 0 117400 -2605.7735 -2605.7735 -34.231551 -44.548782 -19.051406 -39.094465 -2605.7735 0 117500 -2605.7735 -2605.7735 -1.767944 -5.1578242 -1.8744933 1.7284855 -2605.7735 0 117600 -2605.7735 -2605.7735 0.83389059 5.1389936 1.4545578 -4.0918796 -2605.7735 0 117677 -2605.7735 -2605.7735 -0.61497427 -1.03415 0.09860675 -0.90937952 -2605.7735 0 Loop time of 1.92923 on 1 procs for 504 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 = -2605.73229951 -2605.77351942 -2605.77351942 Force two-norm initial, final = 15.5419 0.00129068 Force max component initial, final = 11.988 0.000690579 Final line search alpha, max atom move = 1 0.000690579 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 69.69 Neigh | 0.29377 | 0.29377 | 0.29377 | 0.0 | 15.23 Comm | 0.096291 | 0.096291 | 0.096291 | 0.0 | 4.99 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.03 Other | | 0.1939 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 156 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 : 117677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117677 -2604.7769 -2604.7769 7655.854 -6886.2151 9246.6589 20607.118 -2604.7769 0 117700 -2604.8243 -2604.8243 -516.77515 505.07883 -1273.0208 -782.38344 -2604.8243 0 117800 -2604.8291 -2604.8291 -123.6766 -21.523159 124.24304 -473.74969 -2604.8291 0 117900 -2604.8292 -2604.8292 -8.1153644 27.120767 8.1285538 -59.595413 -2604.8292 0 118000 -2604.8292 -2604.8292 88.93545 107.53497 137.05603 22.215342 -2604.8292 0 118100 -2604.8292 -2604.8292 1.3241583 1.3136994 1.4206388 1.2381368 -2604.8292 0 118200 -2604.8292 -2604.8292 -0.068000721 -0.078778321 -0.038228389 -0.086995453 -2604.8292 0 118300 -2604.8292 -2604.8292 -0.0021194574 0.025247004 -0.021937369 -0.0096680073 -2604.8292 0 118400 -2604.8292 -2604.8292 -0.025070476 -0.020279994 -0.022355472 -0.03257596 -2604.8292 0 118500 -2604.8292 -2604.8292 -0.017023312 -0.0027415124 -0.025649603 -0.02267882 -2604.8292 0 118600 -2604.8292 -2604.8292 0.00054054384 0.00083406985 0.0012059224 -0.0004183607 -2604.8292 0 118700 -2604.8292 -2604.8292 4.5825415e-05 -0.00010871681 0.00013709297 0.00010910008 -2604.8292 0 118800 -2604.8292 -2604.8292 -9.4545399e-08 -1.9153535e-07 2.1378967e-07 -3.0589052e-07 -2604.8292 0 118900 -2604.8292 -2604.8292 3.8845744e-08 -1.3833258e-08 2.4885627e-07 -1.1848578e-07 -2604.8292 0 118903 -2604.8292 -2604.8292 5.2178986e-08 1.60906e-07 1.9384565e-08 -2.3753609e-08 -2604.8292 0 Loop time of 4.18261 on 1 procs for 1226 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 = -2604.77690917 -2604.82923363 -2604.82923363 Force two-norm initial, final = 16.5022 1.16325e-10 Force max component initial, final = 13.7579 1.0747e-10 Final line search alpha, max atom move = 1 1.0747e-10 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0706 | 3.0706 | 3.0706 | 0.0 | 73.41 Neigh | 0.41144 | 0.41144 | 0.41144 | 0.0 | 9.84 Comm | 0.19795 | 0.19795 | 0.19795 | 0.0 | 4.73 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01 Modify | 0.013618 | 0.013618 | 0.013618 | 0.0 | 0.33 Other | | 0.4886 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 192 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 : 118903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118903 -2603.8777 -2603.8777 7266.4931 -5684.7401 7730.7531 19753.466 -2603.8777 0 119000 -2603.9252 -2603.9252 91.291068 106.37343 319.0476 -151.54782 -2603.9252 0 119100 -2603.9255 -2603.9255 -8.0777804 11.089792 -23.315639 -12.007494 -2603.9255 0 119200 -2603.9255 -2603.9255 -6.3993241 -0.92614733 -8.9949395 -9.2768856 -2603.9255 0 119300 -2603.9255 -2603.9255 -1.4734014 -0.26084267 -1.3976968 -2.7616646 -2603.9255 0 119400 -2603.9255 -2603.9255 -1.0325096 -0.5168593 -1.1795348 -1.4011348 -2603.9255 0 119500 -2603.9255 -2603.9255 -0.22137873 -0.4814865 -0.17963507 -0.0030146215 -2603.9255 0 119600 -2603.9255 -2603.9255 -0.20904718 0.21802463 -0.55949349 -0.28567268 -2603.9255 0 119649 -2603.9255 -2603.9255 0.036204689 0.046900678 0.016455448 0.045257941 -2603.9255 0 Loop time of 2.65049 on 1 procs for 746 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 = -2603.87771591 -2603.9254669 -2603.9254669 Force two-norm initial, final = 15.39 4.75799e-05 Force max component initial, final = 13.1912 3.13311e-05 Final line search alpha, max atom move = 1 3.13311e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9501 | 1.9501 | 1.9501 | 0.0 | 73.58 Neigh | 0.36548 | 0.36548 | 0.36548 | 0.0 | 13.79 Comm | 0.068242 | 0.068242 | 0.068242 | 0.0 | 2.57 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.03 Other | | 0.2656 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 144 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 : 119649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119649 -2603.1214 -2603.1214 6245.5963 -4230.0656 6188.2842 16778.57 -2603.1214 0 119700 -2603.1546 -2603.1546 -3372.6915 -3732.2457 -1905.5758 -4480.2531 -2603.1546 0 119800 -2603.1561 -2603.1561 173.07298 121.36027 55.888838 341.96982 -2603.1561 0 119900 -2603.1561 -2603.1561 1.2900705 -2.2973175 -5.5109559 11.678485 -2603.1561 0 120000 -2603.1561 -2603.1561 0.44026369 0.59740576 0.22265076 0.50073455 -2603.1561 0 120100 -2603.1561 -2603.1561 -1.615041 -2.8789381 -0.50538594 -1.4607988 -2603.1561 0 120151 -2603.1561 -2603.1561 1.0434945 1.0947699 1.9213034 0.11441007 -2603.1561 0 Loop time of 1.92798 on 1 procs for 502 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 = -2603.12138435 -2603.15608157 -2603.15608157 Force two-norm initial, final = 12.8983 0.00156609 Force max component initial, final = 11.2073 0.00128355 Final line search alpha, max atom move = 1 0.00128355 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2841 | 1.2841 | 1.2841 | 0.0 | 66.60 Neigh | 0.3782 | 0.3782 | 0.3782 | 0.0 | 19.62 Comm | 0.061364 | 0.061364 | 0.061364 | 0.0 | 3.18 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.03 Other | | 0.2036 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 150 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 : 120151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120151 -2602.5531 -2602.5531 4627.296 -3020.7879 4300.9358 12601.74 -2602.5531 0 120200 -2602.5722 -2602.5722 1106.973 1093.2579 1211.7486 1015.9125 -2602.5722 0 120300 -2602.5729 -2602.5729 12.013889 -1.2385575 20.86592 16.414306 -2602.5729 0 120400 -2602.5729 -2602.5729 -6.8761811 -5.5946507 -5.9814393 -9.0524532 -2602.5729 0 120500 -2602.5729 -2602.5729 -3.6828319 1.0219996 -10.598071 -1.4724245 -2602.5729 0 120600 -2602.5729 -2602.5729 -0.52265732 -0.7940273 -0.6475766 -0.12636806 -2602.5729 0 120700 -2602.5729 -2602.5729 0.024876453 0.62505344 -0.45776122 -0.092662859 -2602.5729 0 120758 -2602.5729 -2602.5729 0.015274055 0.0085669341 0.011444341 0.025810889 -2602.5729 0 Loop time of 2.07141 on 1 procs for 607 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 = -2602.55306104 -2602.57289649 -2602.57289649 Force two-norm initial, final = 9.59572 2.3285e-05 Force max component initial, final = 8.41913 1.72437e-05 Final line search alpha, max atom move = 1 1.72437e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4957 | 1.4957 | 1.4957 | 0.0 | 72.21 Neigh | 0.29918 | 0.29918 | 0.29918 | 0.0 | 14.44 Comm | 0.09103 | 0.09103 | 0.09103 | 0.0 | 4.39 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.1846 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 135 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 : 120758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120758 -2602.1967 -2602.1967 2849.1015 -1923.3969 2556.9745 7913.7271 -2602.1967 0 120800 -2602.2041 -2602.2041 -185.3204 -27.404245 -16.474429 -512.08253 -2602.2041 0 120900 -2602.2046 -2602.2046 9.5253077 -17.799628 25.429793 20.945758 -2602.2046 0 121000 -2602.2046 -2602.2046 9.1494679 10.890434 0.62058707 15.937383 -2602.2046 0 121100 -2602.2046 -2602.2046 2.9161905 4.4724597 -2.2799219 6.5560337 -2602.2046 0 121200 -2602.2046 -2602.2046 0.45546267 0.44092855 0.40187744 0.52358202 -2602.2046 0 121222 -2602.2046 -2602.2046 -0.38660609 -0.32183735 -0.35378086 -0.48420005 -2602.2046 0 Loop time of 1.6397 on 1 procs for 464 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 = -2602.19665588 -2602.20459018 -2602.20459018 Force two-norm initial, final = 6.00192 0.000457101 Force max component initial, final = 5.28795 0.000323537 Final line search alpha, max atom move = 1 0.000323537 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 69.75 Neigh | 0.24878 | 0.24878 | 0.24878 | 0.0 | 15.17 Comm | 0.083136 | 0.083136 | 0.083136 | 0.0 | 5.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.03 Other | | 0.1634 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121222 -2602.0636 -2602.0636 1270.8851 -643.67152 1251.622 3204.7047 -2602.0636 0 121300 -2602.0648 -2602.0648 28.404544 7.3250947 42.667059 35.221479 -2602.0648 0 121400 -2602.0649 -2602.0649 0.96001677 6.610807 -16.033734 12.302977 -2602.0649 0 121500 -2602.0649 -2602.0649 -1.8640809 -5.4653036 -1.8236272 1.6966882 -2602.0649 0 121600 -2602.0649 -2602.0649 0.0045327768 0.16433649 -0.10258689 -0.048151275 -2602.0649 0 121700 -2602.0649 -2602.0649 0.00065714478 -0.0042214875 -5.7336036e-05 0.0062502579 -2602.0649 0 121800 -2602.0649 -2602.0649 0.0017230496 0.0024995542 0.0016696602 0.00099993445 -2602.0649 0 121900 -2602.0649 -2602.0649 1.4426109e-05 -7.9821535e-05 -8.9629145e-05 0.00021272901 -2602.0649 0 122000 -2602.0649 -2602.0649 -1.0915369e-06 -2.7587484e-06 -3.5740699e-06 3.0582076e-06 -2602.0649 0 122022 -2602.0649 -2602.0649 1.5458799e-07 8.9165026e-07 -3.9256706e-07 -3.5319242e-08 -2602.0649 0 Loop time of 2.6547 on 1 procs for 800 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 = -2602.06362377 -2602.06486691 -2602.06486691 Force two-norm initial, final = 2.44875 6.56999e-10 Force max component initial, final = 2.1416 5.95893e-10 Final line search alpha, max atom move = 1 5.95893e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 78.41 Neigh | 0.19041 | 0.19041 | 0.19041 | 0.0 | 7.17 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 4.16 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.04 Other | | 0.2712 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 94 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 : 122022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122022 -2602.1551 -2602.1551 -739.37736 305.9743 -635.13157 -1888.9748 -2602.1551 0 122100 -2602.1555 -2602.1555 48.738123 25.618208 48.376278 72.219884 -2602.1555 0 122200 -2602.1555 -2602.1555 31.956564 31.887008 43.771051 20.211634 -2602.1555 0 122300 -2602.1555 -2602.1555 -0.67354364 -0.21246916 -1.0397585 -0.76840327 -2602.1555 0 122400 -2602.1555 -2602.1555 -0.41348965 -0.88128434 -0.73608307 0.37689846 -2602.1555 0 122500 -2602.1555 -2602.1555 -0.35267103 -0.37684865 -0.11942345 -0.56174099 -2602.1555 0 122600 -2602.1555 -2602.1555 0.041007097 0.17808097 -0.00045215346 -0.054607522 -2602.1555 0 122700 -2602.1555 -2602.1555 0.19780428 0.043081875 0.30144181 0.24888917 -2602.1555 0 122800 -2602.1555 -2602.1555 -0.00089138016 -0.00049357792 -0.00025885909 -0.0019217035 -2602.1555 0 122900 -2602.1555 -2602.1555 1.6266429e-06 1.732567e-06 1.3280562e-06 1.8193056e-06 -2602.1555 0 122941 -2602.1555 -2602.1555 1.1645229e-07 7.1561643e-08 1.5906556e-07 1.1872967e-07 -2602.1555 0 Loop time of 3.0479 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 = -2602.155084 -2602.15552737 -2602.15552737 Force two-norm initial, final = 1.41409 1.46414e-10 Force max component initial, final = 1.2624 1.063e-10 Final line search alpha, max atom move = 1 1.063e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3088 | 2.3088 | 2.3088 | 0.0 | 75.75 Neigh | 0.20308 | 0.20308 | 0.20308 | 0.0 | 6.66 Comm | 0.16462 | 0.16462 | 0.16462 | 0.0 | 5.40 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.04 Other | | 0.37 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122941 -2602.4699 -2602.4699 -2468.108 1490.5728 -2209.386 -6685.5109 -2602.4699 0 123000 -2602.4755 -2602.4755 41.663915 -53.193451 100.93374 77.251453 -2602.4755 0 123100 -2602.4756 -2602.4756 30.614973 -16.178058 60.745671 47.277305 -2602.4756 0 123200 -2602.4757 -2602.4757 10.015408 -1.5517509 29.228243 2.3697317 -2602.4757 0 123300 -2602.4757 -2602.4757 0.607872 -0.039701286 0.79570165 1.0676156 -2602.4757 0 123400 -2602.4757 -2602.4757 -0.45459461 -0.63380426 -0.52339235 -0.20658721 -2602.4757 0 123500 -2602.4757 -2602.4757 0.080837767 -0.2484264 0.1812153 0.30972439 -2602.4757 0 123600 -2602.4757 -2602.4757 -0.06220348 0.16740099 -0.087273451 -0.26673798 -2602.4757 0 123700 -2602.4757 -2602.4757 -0.0096134604 0.0023011323 0.015705242 -0.046846755 -2602.4757 0 123800 -2602.4757 -2602.4757 -0.00016595076 -0.00038849441 -3.7515637e-05 -7.1842222e-05 -2602.4757 0 123900 -2602.4757 -2602.4757 -4.5848635e-07 1.6599466e-06 -9.2235096e-06 6.1881039e-06 -2602.4757 0 123906 -2602.4757 -2602.4757 -1.7141766e-06 -2.7771156e-06 -1.2018642e-06 -1.1635501e-06 -2602.4757 0 Loop time of 3.30182 on 1 procs for 965 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 = -2602.46994749 -2602.47565049 -2602.47565049 Force two-norm initial, final = 5.04811 3.00215e-09 Force max component initial, final = 4.46779 1.85568e-09 Final line search alpha, max atom move = 1 1.85568e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5255 | 2.5255 | 2.5255 | 0.0 | 76.49 Neigh | 0.31458 | 0.31458 | 0.31458 | 0.0 | 9.53 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 3.99 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.04 Other | | 0.3284 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 144 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 : 123906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123906 -2602.9989 -2602.9989 -3908.4877 2837.9181 -3704.0663 -10859.315 -2602.9989 0 124000 -2603.0146 -2603.0146 -139.8937 -565.07061 -52.070584 197.4601 -2603.0146 0 124100 -2603.0147 -2603.0147 69.660678 84.448736 50.330587 74.202713 -2603.0147 0 124200 -2603.0147 -2603.0147 0.0093524271 -0.10555565 -0.79546279 0.92907572 -2603.0147 0 124300 -2603.0147 -2603.0147 1.2009062 5.1315176 2.1052706 -3.6340697 -2603.0147 0 124400 -2603.0147 -2603.0147 0.11324695 0.073940086 0.10932218 0.15647859 -2603.0147 0 124425 -2603.0147 -2603.0147 -0.36786872 -0.4969931 0.10864179 -0.71525486 -2603.0147 0 Loop time of 2.02686 on 1 procs for 519 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 = -2602.99885228 -2603.01468936 -2603.01468936 Force two-norm initial, final = 8.30019 0.000699692 Force max component initial, final = 7.2564 0.000477959 Final line search alpha, max atom move = 1 0.000477959 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 69.08 Neigh | 0.3518 | 0.3518 | 0.3518 | 0.0 | 17.36 Comm | 0.087994 | 0.087994 | 0.087994 | 0.0 | 4.34 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.03 Other | | 0.186 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 160 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 : 124425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124425 -2603.7204 -2603.7204 -5472.5065 3614.2081 -5268.5214 -14763.206 -2603.7204 0 124500 -2603.7494 -2603.7494 -65.814735 28.653479 -35.615815 -190.48187 -2603.7494 0 124600 -2603.7498 -2603.7498 -17.463042 59.408645 -110.13216 -1.6656055 -2603.7498 0 124700 -2603.7498 -2603.7498 8.1404967 -7.210231 -19.414685 51.046406 -2603.7498 0 124800 -2603.7498 -2603.7498 2.9517828 1.7856552 6.4540467 0.61564661 -2603.7498 0 124900 -2603.7499 -2603.7499 -0.68817144 0.33529725 -0.39436 -2.0054516 -2603.7499 0 124904 -2603.7499 -2603.7499 -1.0867742 -0.24068977 -1.773276 -1.2463569 -2603.7499 0 Loop time of 1.87277 on 1 procs for 479 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 = -2603.72041353 -2603.74985057 -2603.74985057 Force two-norm initial, final = 11.288 0.00153992 Force max component initial, final = 9.86365 0.00118458 Final line search alpha, max atom move = 1 0.00118458 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 61.32 Neigh | 0.5276 | 0.5276 | 0.5276 | 0.0 | 28.17 Comm | 0.088701 | 0.088701 | 0.088701 | 0.0 | 4.74 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.03 Other | | 0.1073 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 176 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 : 124904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124904 -2604.5925 -2604.5925 -6382.7981 4892.4734 -6685.5584 -17355.309 -2604.5925 0 125000 -2604.6343 -2604.6343 -665.0135 -873.00108 -488.37894 -633.6605 -2604.6343 0 125100 -2604.6346 -2604.6346 -106.39103 -58.255807 -194.39785 -66.519443 -2604.6346 0 125200 -2604.6346 -2604.6346 -2.6948279 -1.4620412 -2.3885214 -4.2339212 -2604.6346 0 125300 -2604.6346 -2604.6346 0.98374666 -0.10461875 1.3938175 1.6620412 -2604.6346 0 125400 -2604.6346 -2604.6346 0.48038037 1.4912786 0.15443981 -0.20457734 -2604.6346 0 125500 -2604.6346 -2604.6346 0.25602258 0.41833579 -0.035545828 0.38527778 -2604.6346 0 125600 -2604.6346 -2604.6346 0.25903559 0.19577255 -0.0078051153 0.58913933 -2604.6346 0 125603 -2604.6346 -2604.6346 -0.21155434 0.13897566 -0.40319331 -0.37044538 -2604.6346 0 Loop time of 2.56855 on 1 procs for 699 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.59253889 -2604.63458027 -2604.63458027 Force two-norm initial, final = 13.4889 0.000437467 Force max component initial, final = 11.5932 0.000269285 Final line search alpha, max atom move = 1 0.000269285 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8257 | 1.8257 | 1.8257 | 0.0 | 71.08 Neigh | 0.45034 | 0.45034 | 0.45034 | 0.0 | 17.53 Comm | 0.11583 | 0.11583 | 0.11583 | 0.0 | 4.51 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.03 Other | | 0.1756 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 177 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 : 125603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125603 -2605.5386 -2605.5386 -6944.5775 5996.6328 -8061.2513 -18769.114 -2605.5386 0 125700 -2605.5873 -2605.5873 -127.16466 115.6378 -680.7455 183.61372 -2605.5873 0 125800 -2605.5877 -2605.5877 25.746854 21.16826 36.245876 19.826426 -2605.5877 0 125900 -2605.5877 -2605.5877 -1.429879 -21.085419 11.661799 5.1339829 -2605.5877 0 126000 -2605.5877 -2605.5877 -4.2312999 8.7846812 -18.114591 -3.3639898 -2605.5877 0 126100 -2605.5877 -2605.5877 0.89523226 2.4778063 -0.088893391 0.29678387 -2605.5877 0 126102 -2605.5877 -2605.5877 0.030184783 -0.23372315 0.1013416 0.2229359 -2605.5877 0 Loop time of 1.99959 on 1 procs for 499 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 = -2605.53862441 -2605.58770375 -2605.58770375 Force two-norm initial, final = 14.8864 0.000451515 Force max component initial, final = 12.5347 0.000156026 Final line search alpha, max atom move = 1 0.000156026 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 56.86 Neigh | 0.59585 | 0.59585 | 0.59585 | 0.0 | 29.80 Comm | 0.079947 | 0.079947 | 0.079947 | 0.0 | 4.00 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.03 Other | | 0.1862 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 217 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 : 126102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126102 -2606.4306 -2606.4306 -6258.3284 7457.705 -9172.0679 -17060.622 -2606.4306 0 126200 -2606.4721 -2606.4721 -126.17317 -112.35717 -108.12176 -158.04058 -2606.4721 0 126300 -2606.4729 -2606.4729 18.428963 23.792178 9.089372 22.405339 -2606.4729 0 126400 -2606.4729 -2606.4729 15.726508 12.085405 15.120361 19.973759 -2606.4729 0 126500 -2606.4729 -2606.4729 2.262876 -6.5578406 4.465819 8.8806495 -2606.4729 0 126600 -2606.4729 -2606.4729 -0.35526466 -0.81902541 0.91389349 -1.1606621 -2606.4729 0 126700 -2606.4729 -2606.4729 -0.22013325 -0.042451921 -0.53180012 -0.086147712 -2606.4729 0 126800 -2606.4729 -2606.4729 0.10554821 0.25053934 0.34575319 -0.27964789 -2606.4729 0 126900 -2606.4729 -2606.4729 -4.7039302e-05 -6.012262e-05 -5.2591031e-05 -2.8404256e-05 -2606.4729 0 126970 -2606.4729 -2606.4729 6.7019225e-07 7.7522778e-07 7.2004983e-07 5.1529912e-07 -2606.4729 0 Loop time of 3.01291 on 1 procs for 868 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 = -2606.4305808 -2606.47288283 -2606.47288283 Force two-norm initial, final = 14.4526 9.23705e-10 Force max component initial, final = 11.3909 5.17376e-10 Final line search alpha, max atom move = 1 5.17376e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2122 | 2.2122 | 2.2122 | 0.0 | 73.43 Neigh | 0.37048 | 0.37048 | 0.37048 | 0.0 | 12.30 Comm | 0.13731 | 0.13731 | 0.13731 | 0.0 | 4.56 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.03 Other | | 0.2916 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126970 -2607.0677 -2607.0677 -4393.2469 8687.2067 -9865.8598 -12001.088 -2607.0677 0 127000 -2607.0879 -2607.0879 392.75441 405.55655 483.79 288.91667 -2607.0879 0 127100 -2607.0895 -2607.0895 -76.646409 -112.44833 -111.33358 -6.1573192 -2607.0895 0 127200 -2607.0895 -2607.0895 6.4565235 8.6607579 6.8192174 3.889595 -2607.0895 0 127300 -2607.0895 -2607.0895 -4.7491424 -3.7501373 -12.406075 1.9087849 -2607.0895 0 127400 -2607.0895 -2607.0895 -0.14791194 0.17187466 -0.46477601 -0.15083447 -2607.0895 0 127500 -2607.0895 -2607.0895 -0.042724795 -0.12041381 0.031461605 -0.039222183 -2607.0895 0 127600 -2607.0895 -2607.0895 -0.019047805 -0.071825899 0.0095625749 0.0051199085 -2607.0895 0 127700 -2607.0895 -2607.0895 -0.022527136 -0.014716537 -0.028725822 -0.024139048 -2607.0895 0 127787 -2607.0895 -2607.0895 1.7495779e-06 -7.1231622e-06 -1.1898648e-06 1.3561761e-05 -2607.0895 0 Loop time of 2.84777 on 1 procs for 817 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 = -2607.06767473 -2607.08948744 -2607.08948744 Force two-norm initial, final = 12.2322 1.21464e-08 Force max component initial, final = 8.01103 9.05326e-09 Final line search alpha, max atom move = 1 9.05326e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1721 | 2.1721 | 2.1721 | 0.0 | 76.28 Neigh | 0.30609 | 0.30609 | 0.30609 | 0.0 | 10.75 Comm | 0.096562 | 0.096562 | 0.096562 | 0.0 | 3.39 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.03 Other | | 0.2718 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62811 ave 62811 max 62811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62811 Ave neighs/atom = 541.474 Neighbor list builds = 168 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 : 127787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127787 -2607.2022 -2607.2022 -784.53417 9837.4563 -9809.3038 -2381.755 -2607.2022 0 127800 -2607.2045 -2607.2045 6.6869603 -118.72469 -189.01576 327.80133 -2607.2045 0 127900 -2607.2046 -2607.2046 -17.011194 -15.350547 -11.148207 -24.534829 -2607.2046 0 128000 -2607.2046 -2607.2046 -4.5162513 -8.7434051 -4.5287724 -0.27657632 -2607.2046 0 128100 -2607.2046 -2607.2046 0.61961305 0.52974738 0.45298564 0.87610614 -2607.2046 0 128200 -2607.2046 -2607.2046 -0.26449632 -0.24571653 -0.30812439 -0.23964805 -2607.2046 0 128260 -2607.2046 -2607.2046 0.16341398 0.15380249 0.096860093 0.23957937 -2607.2046 0 Loop time of 1.65082 on 1 procs for 473 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 = -2607.20222271 -2607.20464023 -2607.20464023 Force two-norm initial, final = 9.42533 0.000224583 Force max component initial, final = 6.56578 0.000159904 Final line search alpha, max atom move = 1 0.000159904 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 78.89 Neigh | 0.12025 | 0.12025 | 0.12025 | 0.0 | 7.28 Comm | 0.062664 | 0.062664 | 0.062664 | 0.0 | 3.80 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.04 Other | | 0.1649 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128260 -2606.6217 -2606.6217 4339.2118 10352.826 -8840.3758 11505.186 -2606.6217 0 128300 -2606.6393 -2606.6393 -173.51747 -73.642132 -88.400538 -358.50973 -2606.6393 0 128400 -2606.6404 -2606.6404 -70.256115 5.9601285 -152.89884 -63.829635 -2606.6404 0 128500 -2606.6404 -2606.6404 -20.079314 -23.17352 -8.2117587 -28.852665 -2606.6404 0 128600 -2606.6404 -2606.6404 1.9381513 0.38570824 1.0884963 4.3402494 -2606.6404 0 128700 -2606.6404 -2606.6404 -1.7951691 -1.6719018 -2.653613 -1.0599926 -2606.6404 0 128800 -2606.6404 -2606.6404 -0.89356671 -1.3799105 0.27749071 -1.5782803 -2606.6404 0 128900 -2606.6404 -2606.6404 -0.20656964 -0.56355307 -0.53218325 0.47602741 -2606.6404 0 129000 -2606.6404 -2606.6404 0.12381324 0.33544225 0.673848 -0.63785053 -2606.6404 0 129100 -2606.6404 -2606.6404 0.00051373772 0.0011355923 0.0013570077 -0.00095138688 -2606.6404 0 129200 -2606.6404 -2606.6404 4.7426742e-06 -2.7480445e-05 5.0374538e-05 -8.6660705e-06 -2606.6404 0 129287 -2606.6404 -2606.6404 -2.1598335e-06 -2.0559477e-06 -2.8782738e-06 -1.5452791e-06 -2606.6404 0 Loop time of 3.45183 on 1 procs for 1027 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 = -2606.62169854 -2606.64041953 -2606.64041953 Force two-norm initial, final = 12.2216 3.11052e-09 Force max component initial, final = 7.67867 1.92169e-09 Final line search alpha, max atom move = 1 1.92169e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6814 | 2.6814 | 2.6814 | 0.0 | 77.68 Neigh | 0.28235 | 0.28235 | 0.28235 | 0.0 | 8.18 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 4.18 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.04 Other | | 0.3422 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129287 -2605.2858 -2605.2858 9938.3123 9710.2092 -7147.1031 27251.831 -2605.2858 0 129300 -2605.3614 -2605.3614 4595.4212 -162.32244 3683.6113 10264.975 -2605.3614 0 129400 -2605.3781 -2605.3781 -170.44655 -168.61737 -106.02507 -236.69722 -2605.3781 0 129500 -2605.379 -2605.379 -9.3164893 -43.501261 30.228071 -14.676278 -2605.379 0 129600 -2605.379 -2605.379 -7.9792191 4.0779522 37.868585 -65.884195 -2605.379 0 129700 -2605.379 -2605.379 -2.5972434 -5.1977664 -1.0046961 -1.5892676 -2605.379 0 129800 -2605.379 -2605.379 0.1694461 -0.37604722 1.7556417 -0.87125614 -2605.379 0 129900 -2605.379 -2605.379 0.73525464 0.79952966 0.84560179 0.56063246 -2605.379 0 130000 -2605.379 -2605.379 -0.27022752 0.50856017 -0.89004523 -0.42919751 -2605.379 0 130100 -2605.379 -2605.379 0.017165907 -0.00010513306 0.025041457 0.026561398 -2605.379 0 130116 -2605.379 -2605.379 0.00024194474 -0.00028458495 -0.0036975164 0.0047079355 -2605.379 0 Loop time of 3.04364 on 1 procs for 829 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 = -2605.28575124 -2605.37902227 -2605.37902227 Force two-norm initial, final = 20.9609 4.46781e-06 Force max component initial, final = 18.1906 3.14226e-06 Final line search alpha, max atom move = 1 3.14226e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2342 | 2.2342 | 2.2342 | 0.0 | 73.40 Neigh | 0.42424 | 0.42424 | 0.42424 | 0.0 | 13.94 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 4.28 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.03 Other | | 0.2536 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 202 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 : 130116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130116 -2603.3866 -2603.3866 14679.305 8075.8341 -5075.985 41038.065 -2603.3866 0 130200 -2603.5801 -2603.5801 3803.4217 3293.4473 2996.4627 5120.3552 -2603.5801 0 130300 -2603.5835 -2603.5835 -26.121724 -94.873793 -45.05596 61.56458 -2603.5835 0 130400 -2603.5835 -2603.5835 -1.4241227 25.579217 3.5992254 -33.45081 -2603.5835 0 130500 -2603.5836 -2603.5836 -2.0024971 13.588655 -0.60909843 -18.987048 -2603.5836 0 130600 -2603.5836 -2603.5836 -1.7154106 -1.4465584 -4.260352 0.56067868 -2603.5836 0 130700 -2603.5836 -2603.5836 0.38946441 1.315891 0.14464453 -0.29214228 -2603.5836 0 130800 -2603.5836 -2603.5836 0.020886631 -0.46740102 0.27134015 0.25872076 -2603.5836 0 130839 -2603.5836 -2603.5836 0.018371567 -0.18021702 -0.12532188 0.36065361 -2603.5836 0 Loop time of 2.64165 on 1 procs for 723 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 = -2603.38655934 -2603.58355853 -2603.58355853 Force two-norm initial, final = 29.8087 0.000284626 Force max component initial, final = 27.4015 0.000240784 Final line search alpha, max atom move = 1 0.000240784 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8888 | 1.8888 | 1.8888 | 0.0 | 71.50 Neigh | 0.42518 | 0.42518 | 0.42518 | 0.0 | 16.10 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 3.94 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.03 Other | | 0.2225 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 193 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 : 130839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130839 -2601.2251 -2601.2251 17583.535 5688.5452 -3225.9235 50287.982 -2601.2251 0 130900 -2601.4975 -2601.4975 2199.9151 3428.8532 6397.1536 -3226.2614 -2601.4975 0 131000 -2601.5026 -2601.5026 60.670284 -17.182052 37.969393 161.22351 -2601.5026 0 131100 -2601.5027 -2601.5027 5.3975108 13.735613 0.20635885 2.2505604 -2601.5027 0 131200 -2601.5027 -2601.5027 -3.4308242 -8.3909141 -8.8446894 6.9431309 -2601.5027 0 131300 -2601.5027 -2601.5027 -2.5439777 -3.2191937 2.3004307 -6.71317 -2601.5027 0 131400 -2601.5027 -2601.5027 -0.48424155 -1.3761892 0.38199568 -0.45853111 -2601.5027 0 131500 -2601.5027 -2601.5027 -0.099449668 -0.14989926 -0.23301668 0.084566931 -2601.5027 0 131600 -2601.5027 -2601.5027 -0.045037614 -0.053017963 -0.03179723 -0.050297649 -2601.5027 0 131700 -2601.5027 -2601.5027 -0.00035623827 -0.00050777512 -0.00027074448 -0.00029019521 -2601.5027 0 131800 -2601.5027 -2601.5027 -8.1219296e-07 1.2372825e-06 4.6181773e-07 -4.1356791e-06 -2601.5027 0 131811 -2601.5027 -2601.5027 2.8824433e-06 3.4720262e-07 4.9562918e-06 3.3438354e-06 -2601.5027 0 Loop time of 3.45896 on 1 procs for 972 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 = -2601.2251277 -2601.50272857 -2601.50272857 Force two-norm initial, final = 35.8859 4.16043e-09 Force max component initial, final = 33.5932 3.31282e-09 Final line search alpha, max atom move = 1 3.31282e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5011 | 2.5011 | 2.5011 | 0.0 | 72.31 Neigh | 0.47073 | 0.47073 | 0.47073 | 0.0 | 13.61 Comm | 0.11666 | 0.11666 | 0.11666 | 0.0 | 3.37 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.03 Other | | 0.369 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 202 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 : 131811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131811 -2599.0549 -2599.0549 18304.687 3218.3062 -1856.4293 53552.184 -2599.0549 0 131900 -2599.3573 -2599.3573 -1194.5262 -195.83871 -752.86868 -2634.8712 -2599.3573 0 132000 -2599.3609 -2599.3609 -13.84716 241.22238 5.9335134 -288.69737 -2599.3609 0 132100 -2599.361 -2599.361 3.9763495 66.470153 -111.42779 56.886682 -2599.361 0 132200 -2599.361 -2599.361 -26.707641 -43.142267 -48.659444 11.678789 -2599.361 0 132300 -2599.361 -2599.361 10.903031 26.728927 2.7824131 3.1977519 -2599.361 0 132400 -2599.361 -2599.361 0.52863314 0.32926213 0.27781 0.9788273 -2599.361 0 132500 -2599.361 -2599.361 -0.10161195 -0.14844201 -0.06720455 -0.089189286 -2599.361 0 132600 -2599.361 -2599.361 0.0019261592 0.00078653931 0.0021507911 0.0028411471 -2599.361 0 132700 -2599.361 -2599.361 0.00011579937 6.034151e-05 0.00013412677 0.00015292983 -2599.361 0 132783 -2599.361 -2599.361 2.5839342e-06 1.227449e-06 3.5402277e-06 2.9841258e-06 -2599.361 0 Loop time of 3.58456 on 1 procs for 972 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 = -2599.0549334 -2599.36100991 -2599.36100991 Force two-norm initial, final = 37.9866 3.36539e-09 Force max component initial, final = 35.7941 2.36765e-09 Final line search alpha, max atom move = 1 2.36765e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.554 | 2.554 | 2.554 | 0.0 | 71.25 Neigh | 0.55793 | 0.55793 | 0.55793 | 0.0 | 15.56 Comm | 0.21101 | 0.21101 | 0.21101 | 0.0 | 5.89 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.03 Other | | 0.2602 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 234 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 : 132783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132783 -2597.0222 -2597.0222 17615.882 885.3773 -901.95609 52864.224 -2597.0222 0 132800 -2597.2725 -2597.2725 19.08213 -2785.3299 -904.95025 3747.5265 -2597.2725 0 132900 -2597.3135 -2597.3135 -65.2995 -28.667064 -49.043064 -118.18837 -2597.3135 0 133000 -2597.3138 -2597.3138 49.806961 65.040993 17.541917 66.837972 -2597.3138 0 133100 -2597.3138 -2597.3138 4.893398 -2.4858313 -10.675438 27.841464 -2597.3138 0 133200 -2597.3138 -2597.3138 -1.7074242 -3.2645996 -4.4308066 2.5731334 -2597.3138 0 133300 -2597.3138 -2597.3138 1.6290723 2.9892273 0.83384087 1.0641486 -2597.3138 0 133400 -2597.3138 -2597.3138 -0.21081835 0.049505649 0.39313359 -1.0750943 -2597.3138 0 133500 -2597.3138 -2597.3138 0.010251203 0.0045608881 0.022297446 0.0038952748 -2597.3138 0 133600 -2597.3138 -2597.3138 -0.0023009071 -0.0029662407 -0.00076948292 -0.0031669978 -2597.3138 0 133700 -2597.3138 -2597.3138 7.2140585e-06 1.4362248e-05 7.9166652e-06 -6.3673726e-07 -2597.3138 0 133752 -2597.3138 -2597.3138 -1.9633587e-05 -3.8684196e-06 -2.4388531e-05 -3.0643811e-05 -2597.3138 0 Loop time of 3.39744 on 1 procs for 969 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 = -2597.02222996 -2597.31379929 -2597.31379929 Force two-norm initial, final = 37.3801 2.78804e-08 Force max component initial, final = 35.356 2.04935e-08 Final line search alpha, max atom move = 1 2.04935e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5291 | 2.5291 | 2.5291 | 0.0 | 74.44 Neigh | 0.46278 | 0.46278 | 0.46278 | 0.0 | 13.62 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 3.88 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.03 Other | | 0.2722 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 218 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 : 133752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133752 -2595.1952 -2595.1952 16326.205 -191.45645 -334.88777 49504.96 -2595.1952 0 133800 -2595.439 -2595.439 1149.3689 3858.8151 -1688.3022 1277.5939 -2595.439 0 133900 -2595.4475 -2595.4475 269.31342 333.15908 200.99152 273.78965 -2595.4475 0 134000 -2595.4477 -2595.4477 -15.774429 -26.440798 -24.398721 3.5162328 -2595.4477 0 134100 -2595.4477 -2595.4477 -5.1778307 -11.030881 1.3434707 -5.8460817 -2595.4477 0 134200 -2595.4477 -2595.4477 -22.305391 -24.889639 -54.396447 12.369914 -2595.4477 0 134300 -2595.4477 -2595.4477 0.031161564 0.021665098 0.10735094 -0.035531351 -2595.4477 0 134304 -2595.4477 -2595.4477 0.14931438 0.22223331 0.073313802 0.15239603 -2595.4477 0 Loop time of 2.18169 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 = -2595.19524437 -2595.44772646 -2595.44772646 Force two-norm initial, final = 34.9552 0.000300079 Force max component initial, final = 33.1297 0.000148826 Final line search alpha, max atom move = 1 0.000148826 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 69.34 Neigh | 0.42403 | 0.42403 | 0.42403 | 0.0 | 19.44 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 5.48 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.03 Other | | 0.1244 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 234 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 : 134304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134304 -2593.5962 -2593.5962 14531.682 -1105.1675 -21.618056 44721.832 -2593.5962 0 134400 -2593.7998 -2593.7998 200.31007 72.544214 63.086591 465.2994 -2593.7998 0 134500 -2593.8012 -2593.8012 -16.283674 -151.86484 72.492976 30.520838 -2593.8012 0 134600 -2593.8012 -2593.8012 -4.038368 47.825794 -27.561047 -32.379851 -2593.8012 0 134700 -2593.8012 -2593.8012 -0.70910408 1.0010282 -2.5191944 -0.60914604 -2593.8012 0 134800 -2593.8012 -2593.8012 -0.084878523 0.0036802222 -0.26901827 0.01070248 -2593.8012 0 134900 -2593.8012 -2593.8012 0.075713047 0.14706019 0.08086972 -0.00079077163 -2593.8012 0 135000 -2593.8012 -2593.8012 0.030178578 0.080123932 0.015758253 -0.0053464495 -2593.8012 0 135100 -2593.8012 -2593.8012 -0.0048651522 -0.0053286335 -0.005683442 -0.0035833811 -2593.8012 0 135200 -2593.8012 -2593.8012 -2.3544685e-06 1.0548973e-05 7.9195902e-06 -2.5531969e-05 -2593.8012 0 135300 -2593.8012 -2593.8012 -8.4270121e-08 -6.6437268e-08 -8.9488631e-08 -9.6884465e-08 -2593.8012 0 135311 -2593.8012 -2593.8012 5.9191e-07 -1.2474571e-07 1.4685818e-06 4.3189389e-07 -2593.8012 0 Loop time of 3.67717 on 1 procs for 1007 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 = -2593.59625 -2593.8012188 -2593.8012188 Force two-norm initial, final = 31.543 1.03175e-09 Force max component initial, final = 29.9466 9.83877e-10 Final line search alpha, max atom move = 1 9.83877e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6364 | 2.6364 | 2.6364 | 0.0 | 71.70 Neigh | 0.56773 | 0.56773 | 0.56773 | 0.0 | 15.44 Comm | 0.095325 | 0.095325 | 0.095325 | 0.0 | 2.59 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.03 Other | | 0.3763 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 249 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 : 135311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135311 -2592.2309 -2592.2309 12453.935 -1648.5513 50.557666 38959.8 -2592.2309 0 135400 -2592.3859 -2592.3859 -1183.5287 4622.0269 -5159.0597 -3013.5534 -2592.3859 0 135500 -2592.3872 -2592.3872 20.57397 29.021986 -1.101617 33.801541 -2592.3872 0 135600 -2592.3872 -2592.3872 8.2397159 5.5182505 13.380979 5.8199185 -2592.3872 0 135700 -2592.3872 -2592.3872 1.0607278 -2.9608552 23.842382 -17.699344 -2592.3872 0 135800 -2592.3872 -2592.3872 15.675411 21.656397 13.983105 11.386729 -2592.3872 0 135900 -2592.3872 -2592.3872 -0.2126393 -0.20930438 -0.39600255 -0.032610956 -2592.3872 0 136000 -2592.3872 -2592.3872 -0.49691935 -0.54160149 -0.50724185 -0.44191472 -2592.3872 0 136100 -2592.3872 -2592.3872 0.0086220098 0.23482746 0.021821235 -0.23078266 -2592.3872 0 136200 -2592.3872 -2592.3872 -0.025204179 -0.10340069 -0.020766656 0.048554805 -2592.3872 0 136300 -2592.3872 -2592.3872 0.037123448 0.039127484 0.028855908 0.043386953 -2592.3872 0 136397 -2592.3872 -2592.3872 2.0191953e-05 -0.0003745099 -0.00077980641 0.0012148922 -2592.3872 0 Loop time of 3.77222 on 1 procs for 1086 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 = -2592.23094604 -2592.38721651 -2592.38721651 Force two-norm initial, final = 27.4748 1.2359e-06 Force max component initial, final = 26.1027 8.13961e-07 Final line search alpha, max atom move = 1 8.13961e-07 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8967 | 2.8967 | 2.8967 | 0.0 | 76.79 Neigh | 0.41109 | 0.41109 | 0.41109 | 0.0 | 10.90 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 3.61 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 0.03 Other | | 0.3266 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 193 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 : 136397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136397 -2591.0865 -2591.0865 10391.918 -1942.7804 182.01418 32936.52 -2591.0865 0 136400 -2591.109 -2591.109 12950.985 2504.6886 -197.62417 36545.892 -2591.109 0 136500 -2591.1994 -2591.1994 -131.12539 -121.36782 -114.36792 -157.64042 -2591.1994 0 136600 -2591.1996 -2591.1996 -9.6658734 -46.329813 -9.6914465 27.023639 -2591.1996 0 136700 -2591.1996 -2591.1996 13.588431 23.014472 1.9676353 15.783184 -2591.1996 0 136800 -2591.1996 -2591.1996 -1.9970765 -0.37085336 -1.231838 -4.3885381 -2591.1996 0 136893 -2591.1996 -2591.1996 0.28257791 0.41920898 -0.5750424 1.0035672 -2591.1996 0 Loop time of 1.96606 on 1 procs for 496 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 = -2591.08651093 -2591.19964613 -2591.19964613 Force two-norm initial, final = 23.2361 0.000968907 Force max component initial, final = 22.0781 0.000672713 Final line search alpha, max atom move = 1 0.000672713 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2556 | 1.2556 | 1.2556 | 0.0 | 63.86 Neigh | 0.40092 | 0.40092 | 0.40092 | 0.0 | 20.39 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 6.36 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.03 Other | | 0.1839 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 192 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 : 136893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136893 -2590.1519 -2590.1519 8403.4007 -2015.9028 185.97627 27040.129 -2590.1519 0 136900 -2590.2034 -2590.2034 3385.5677 2845.7701 1616.8442 5694.0888 -2590.2034 0 137000 -2590.229 -2590.229 -762.95892 -920.22862 -1853.7126 485.06446 -2590.229 0 137100 -2590.2291 -2590.2291 -4.0033639 3.7977072 35.815117 -51.622917 -2590.2291 0 137200 -2590.2291 -2590.2291 14.662255 20.496252 20.999805 2.4907091 -2590.2291 0 137300 -2590.2291 -2590.2291 2.7933148 4.6728986 2.4475886 1.2594572 -2590.2291 0 137400 -2590.2291 -2590.2291 -0.020686116 -0.42877081 -0.10904554 0.475758 -2590.2291 0 137500 -2590.2291 -2590.2291 -0.048902891 0.87697168 -0.92840142 -0.095278931 -2590.2291 0 137600 -2590.2291 -2590.2291 -0.0059349195 -0.33284954 -0.015915481 0.33096027 -2590.2291 0 137700 -2590.2291 -2590.2291 0.0005806571 0.0020988256 -0.00044642802 8.9573756e-05 -2590.2291 0 137800 -2590.2291 -2590.2291 3.5352011e-05 -8.8895678e-05 0.00015048006 4.4471652e-05 -2590.2291 0 137839 -2590.2291 -2590.2291 -0.00011672866 -0.00021010208 -0.00010953806 -3.0545846e-05 -2590.2291 0 Loop time of 3.33201 on 1 procs for 946 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 = -2590.15188068 -2590.22909389 -2590.22909389 Force two-norm initial, final = 19.0858 1.61817e-07 Force max component initial, final = 18.1334 1.40952e-07 Final line search alpha, max atom move = 1 1.40952e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4794 | 2.4794 | 2.4794 | 0.0 | 74.41 Neigh | 0.32644 | 0.32644 | 0.32644 | 0.0 | 9.80 Comm | 0.16963 | 0.16963 | 0.16963 | 0.0 | 5.09 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.04 Other | | 0.3551 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 137839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137839 -2589.4159 -2589.4159 6542.0395 -1770.0197 91.30391 21304.834 -2589.4159 0 137900 -2589.4631 -2589.4631 168.45887 182.91053 155.16406 167.30202 -2589.4631 0 138000 -2589.4646 -2589.4646 66.411991 -3.3147841 92.898525 109.65223 -2589.4646 0 138100 -2589.4646 -2589.4646 -13.901714 -36.711432 21.748858 -26.742568 -2589.4646 0 138200 -2589.4646 -2589.4646 1.4143493 2.491055 -3.1103202 4.8623132 -2589.4646 0 138300 -2589.4646 -2589.4646 -0.36676669 -1.1043383 -0.35705807 0.36109627 -2589.4646 0 138400 -2589.4646 -2589.4646 -0.093342774 0.063614454 -0.073621362 -0.27002141 -2589.4646 0 138467 -2589.4646 -2589.4646 -0.022852763 -0.12265279 0.026583529 0.027510968 -2589.4646 0 Loop time of 2.17796 on 1 procs for 628 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 = -2589.41593813 -2589.46460866 -2589.46460866 Force two-norm initial, final = 15.0424 8.71755e-05 Force max component initial, final = 14.2923 8.23074e-05 Final line search alpha, max atom move = 1 8.23074e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 70.22 Neigh | 0.35896 | 0.35896 | 0.35896 | 0.0 | 16.48 Comm | 0.089579 | 0.089579 | 0.089579 | 0.0 | 4.11 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.1991 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 152 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 : 138467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138467 -2588.8686 -2588.8686 4810.8318 -1448.5762 129.88731 15751.184 -2588.8686 0 138500 -2588.8934 -2588.8934 -312.68156 -254.09529 -83.284631 -600.66477 -2588.8934 0 138600 -2588.8957 -2588.8957 -158.22544 -143.40511 -38.624744 -292.64647 -2588.8957 0 138700 -2588.8958 -2588.8958 7.7428214 36.190787 -1.5419306 -11.420392 -2588.8958 0 138800 -2588.8958 -2588.8958 2.5710041 2.7843314 3.6606699 1.2680111 -2588.8958 0 138900 -2588.8958 -2588.8958 1.1390173 2.156996 0.43267245 0.82738346 -2588.8958 0 139000 -2588.8958 -2588.8958 0.55595729 1.132716 0.36977212 0.16538373 -2588.8958 0 139035 -2588.8958 -2588.8958 -0.61344357 -0.59267426 -0.70996032 -0.53769612 -2588.8958 0 Loop time of 2.07031 on 1 procs for 568 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 = -2588.86858652 -2588.89578069 -2588.89578069 Force two-norm initial, final = 11.1303 0.000861333 Force max component initial, final = 10.5697 0.000476506 Final line search alpha, max atom move = 1 0.000476506 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4698 | 1.4698 | 1.4698 | 0.0 | 71.00 Neigh | 0.34036 | 0.34036 | 0.34036 | 0.0 | 16.44 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 5.65 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.03 Other | | 0.1424 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 148 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 : 139035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139035 -2588.5019 -2588.5019 3199.1646 -997.74145 32.298814 10562.936 -2588.5019 0 139100 -2588.514 -2588.514 268.70132 492.03793 -91.584956 405.65099 -2588.514 0 139200 -2588.5142 -2588.5142 27.006598 173.11438 -70.558794 -21.535795 -2588.5142 0 139300 -2588.5143 -2588.5143 -1.9197164 -0.90836423 -2.9018176 -1.9489673 -2588.5143 0 139400 -2588.5143 -2588.5143 -3.0695924 -14.285473 10.908891 -5.8321945 -2588.5143 0 139500 -2588.5143 -2588.5143 -0.013419668 -0.067806089 0.02374752 0.0037995646 -2588.5143 0 139600 -2588.5143 -2588.5143 -0.00088164714 -0.0050391157 0.016611683 -0.014217508 -2588.5143 0 139700 -2588.5143 -2588.5143 -0.0024958643 -0.0014599613 0.0022305932 -0.0082582249 -2588.5143 0 139800 -2588.5143 -2588.5143 -0.0011695547 -0.003287397 0.0016129079 -0.0018341751 -2588.5143 0 139900 -2588.5143 -2588.5143 6.0629687e-07 6.5601809e-07 8.8253688e-07 2.8033564e-07 -2588.5143 0 139920 -2588.5143 -2588.5143 2.1107096e-07 2.9127888e-07 5.4840813e-07 -2.0647413e-07 -2588.5143 0 Loop time of 2.85956 on 1 procs for 885 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 = -2588.50186659 -2588.51425122 -2588.51425122 Force two-norm initial, final = 7.46052 5.58861e-10 Force max component initial, final = 7.08972 3.68135e-10 Final line search alpha, max atom move = 1 3.68135e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2995 | 2.2995 | 2.2995 | 0.0 | 80.42 Neigh | 0.21609 | 0.21609 | 0.21609 | 0.0 | 7.56 Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 4.02 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.04 Other | | 0.2276 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139920 -2588.3116 -2588.3116 1658.9351 -425.85169 20.80955 5381.8475 -2588.3116 0 140000 -2588.3149 -2588.3149 -46.932354 -85.895918 -36.304803 -18.59634 -2588.3149 0 140100 -2588.3149 -2588.3149 10.894466 20.024323 37.097689 -24.438613 -2588.3149 0 140200 -2588.3149 -2588.3149 -0.86307517 -1.6124833 -0.57395453 -0.40278772 -2588.3149 0 140300 -2588.3149 -2588.3149 -0.117698 -0.58709644 0.06599717 0.16800526 -2588.3149 0 140400 -2588.3149 -2588.3149 -0.03894142 -0.014330408 -0.037534174 -0.064959678 -2588.3149 0 140500 -2588.3149 -2588.3149 -0.0011275049 -0.0039613464 0.0010199926 -0.00044116085 -2588.3149 0 140600 -2588.3149 -2588.3149 0.00029308502 0.00053209462 -0.00019020205 0.0005373625 -2588.3149 0 140700 -2588.3149 -2588.3149 -2.9527662e-07 -7.631107e-08 -2.2367966e-07 -5.8583913e-07 -2588.3149 0 140706 -2588.3149 -2588.3149 -1.3889808e-07 -7.5248558e-08 -1.7828051e-07 -1.6316518e-07 -2588.3149 0 Loop time of 2.81346 on 1 procs for 786 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 = -2588.31156121 -2588.31491255 -2588.31491255 Force two-norm initial, final = 3.8028 2.05145e-10 Force max component initial, final = 3.61278 1.19686e-10 Final line search alpha, max atom move = 1 1.19686e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1566 | 2.1566 | 2.1566 | 0.0 | 76.65 Neigh | 0.36493 | 0.36493 | 0.36493 | 0.0 | 12.97 Comm | 0.093317 | 0.093317 | 0.093317 | 0.0 | 3.32 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.03 Other | | 0.1974 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 154 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 : 140706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140706 -2588.2943 -2588.2943 270.98177 80.160429 58.574318 674.21057 -2588.2943 0 140800 -2588.2944 -2588.2944 4.6221652 7.0231157 2.2061773 4.6372027 -2588.2944 0 140900 -2588.2944 -2588.2944 0.30743523 0.32703035 0.17957811 0.41569724 -2588.2944 0 141000 -2588.2944 -2588.2944 -0.011659706 -0.024379687 -0.0088469544 -0.0017524764 -2588.2944 0 141100 -2588.2944 -2588.2944 -2.2289673e-05 0.00034413126 0.00029174251 -0.00070274279 -2588.2944 0 141124 -2588.2944 -2588.2944 8.2708251e-05 8.4157306e-05 8.2818273e-05 8.1149174e-05 -2588.2944 0 Loop time of 1.42085 on 1 procs for 418 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 = -2588.29432772 -2588.29437261 -2588.29437261 Force two-norm initial, final = 0.474176 1.06927e-07 Force max component initial, final = 0.452626 5.64989e-08 Final line search alpha, max atom move = 1 5.64989e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 74.27 Neigh | 0.082795 | 0.082795 | 0.082795 | 0.0 | 5.83 Comm | 0.084754 | 0.084754 | 0.084754 | 0.0 | 5.97 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.04 Other | | 0.1974 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62619 ave 62619 max 62619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62619 Ave neighs/atom = 539.819 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141124 -2588.4489 -2588.4489 -1166.3323 431.27096 47.212498 -3977.4804 -2588.4489 0 141200 -2588.4508 -2588.4508 133.59881 58.157778 179.46418 163.17446 -2588.4508 0 141300 -2588.4508 -2588.4508 -7.8875896 1.7234279 -12.105156 -13.281041 -2588.4508 0 141400 -2588.4508 -2588.4508 -4.1722243 -2.4999421 -9.1327853 -0.88394553 -2588.4508 0 141500 -2588.4508 -2588.4508 -0.18103258 -0.15075535 -0.26089113 -0.13145125 -2588.4508 0 141585 -2588.4508 -2588.4508 0.052112832 0.083932441 0.016540943 0.055865111 -2588.4508 0 Loop time of 1.6643 on 1 procs for 461 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 = -2588.44886243 -2588.45083791 -2588.45083791 Force two-norm initial, final = 2.82422 6.89994e-05 Force max component initial, final = 2.67028 5.63445e-05 Final line search alpha, max atom move = 1 5.63445e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 70.58 Neigh | 0.23082 | 0.23082 | 0.23082 | 0.0 | 13.87 Comm | 0.083031 | 0.083031 | 0.083031 | 0.0 | 4.99 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.03 Other | | 0.1752 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 118 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 : 141585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141585 -2588.7781 -2588.7781 -2736.2626 770.93255 -91.128719 -8888.5915 -2588.7781 0 141600 -2588.786 -2588.786 -1322.3432 -661.87385 -2848.4579 -456.69793 -2588.786 0 141700 -2588.7874 -2588.7874 71.717007 97.247527 41.163836 76.739658 -2588.7874 0 141800 -2588.7875 -2588.7875 37.740143 59.853128 61.396467 -8.0291665 -2588.7875 0 141900 -2588.7875 -2588.7875 -30.562807 -62.75184 -32.296433 3.3598532 -2588.7875 0 142000 -2588.7875 -2588.7875 -0.36159377 -0.32175612 0.25301401 -1.0160392 -2588.7875 0 142100 -2588.7875 -2588.7875 0.060854508 0.048999919 0.061370659 0.072192944 -2588.7875 0 142200 -2588.7875 -2588.7875 -0.0033773687 -0.020280898 -0.04601815 0.056166942 -2588.7875 0 142256 -2588.7875 -2588.7875 -0.018859815 -0.055389105 -0.0087608613 0.0075705214 -2588.7875 0 Loop time of 2.42482 on 1 procs for 671 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 = -2588.77812448 -2588.78747641 -2588.78747641 Force two-norm initial, final = 6.27135 4.00532e-05 Force max component initial, final = 5.96701 3.7178e-05 Final line search alpha, max atom move = 1 3.7178e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6516 | 1.6516 | 1.6516 | 0.0 | 68.11 Neigh | 0.42778 | 0.42778 | 0.42778 | 0.0 | 17.64 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 4.37 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.03 Other | | 0.2384 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 162 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 : 142256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142256 -2589.2873 -2589.2873 -4263.8782 973.11732 -225.4429 -13539.309 -2589.2873 0 142300 -2589.3081 -2589.3081 -9.7053468 -207.3851 21.53743 156.73163 -2589.3081 0 142400 -2589.3093 -2589.3093 15.296087 76.155536 -127.49192 97.224642 -2589.3093 0 142500 -2589.3094 -2589.3094 -13.288069 -39.508254 34.57231 -34.928263 -2589.3094 0 142600 -2589.3094 -2589.3094 0.56985565 0.4455028 0.98065943 0.28340471 -2589.3094 0 142700 -2589.3094 -2589.3094 1.0722962 1.2023907 -0.22076362 2.2352614 -2589.3094 0 142800 -2589.3094 -2589.3094 0.13319004 0.4358194 -0.33189836 0.29564907 -2589.3094 0 142899 -2589.3094 -2589.3094 -0.92968898 -0.88625059 -1.532236 -0.37058034 -2589.3094 0 Loop time of 2.36864 on 1 procs for 643 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 = -2589.28730469 -2589.30937845 -2589.30937845 Force two-norm initial, final = 9.54279 0.00142078 Force max component initial, final = 9.08788 0.00102828 Final line search alpha, max atom move = 1 0.00102828 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.74 | 1.74 | 1.74 | 0.0 | 73.46 Neigh | 0.39596 | 0.39596 | 0.39596 | 0.0 | 16.72 Comm | 0.094581 | 0.094581 | 0.094581 | 0.0 | 3.99 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.03 Other | | 0.1371 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 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 : 142899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142899 -2589.9845 -2589.9845 -5449.2107 1556.6166 -57.555831 -17846.693 -2589.9845 0 142900 -2589.9865 -2589.9865 2898.8461 4150.8075 3572.8628 972.86781 -2589.9865 0 143000 -2590.024 -2590.024 -255.88989 172.23989 -678.69254 -261.21701 -2590.024 0 143100 -2590.0242 -2590.0242 6.6979668 5.8361316 4.6464405 9.6113283 -2590.0242 0 143200 -2590.0242 -2590.0242 -4.8226876 -11.613004 -38.700752 35.845693 -2590.0242 0 143300 -2590.0242 -2590.0242 4.7102903 3.4770708 3.3952479 7.2585523 -2590.0242 0 143400 -2590.0242 -2590.0242 0.55949987 2.5240438 -0.47980938 -0.36573483 -2590.0242 0 143500 -2590.0242 -2590.0242 -0.00074034983 0.00024092592 -0.00054731924 -0.0019146562 -2590.0242 0 143598 -2590.0242 -2590.0242 -5.0423013e-08 -1.0648002e-06 7.0754243e-07 2.0598874e-07 -2590.0242 0 Loop time of 2.55657 on 1 procs for 699 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 = -2589.98445541 -2590.02420981 -2590.02420981 Force two-norm initial, final = 12.6064 2.32211e-09 Force max component initial, final = 11.9766 7.14359e-10 Final line search alpha, max atom move = 1 7.14359e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8099 | 1.8099 | 1.8099 | 0.0 | 70.79 Neigh | 0.45583 | 0.45583 | 0.45583 | 0.0 | 17.83 Comm | 0.070886 | 0.070886 | 0.070886 | 0.0 | 2.77 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.03 Other | | 0.2189 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 190 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 : 143598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143598 -2590.8789 -2590.8789 -7110.865 1529.3004 -313.3257 -22548.57 -2590.8789 0 143600 -2590.8831 -2590.8831 -4283.4831 -6623.3708 -6247.4834 20.404988 -2590.8831 0 143700 -2590.9426 -2590.9426 148.71548 909.9203 -772.56573 308.79188 -2590.9426 0 143800 -2590.9428 -2590.9428 13.50306 42.12487 47.158492 -48.774184 -2590.9428 0 143900 -2590.9428 -2590.9428 16.470814 68.982381 -9.9147444 -9.6551938 -2590.9428 0 144000 -2590.9429 -2590.9429 -3.6462696 7.4376749 -15.599779 -2.7767045 -2590.9429 0 144100 -2590.9429 -2590.9429 -0.029848125 -0.48190771 -0.51899596 0.91135929 -2590.9429 0 144200 -2590.9429 -2590.9429 -0.051614696 -0.037005446 -0.072713282 -0.04512536 -2590.9429 0 144300 -2590.9429 -2590.9429 -0.00015003712 0.00022684579 -0.00068342754 6.4703811e-06 -2590.9429 0 144350 -2590.9429 -2590.9429 0.00010779057 0.00013785053 0.00013180637 5.3714812e-05 -2590.9429 0 Loop time of 2.75145 on 1 procs for 752 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 = -2590.87891628 -2590.94285091 -2590.94285091 Force two-norm initial, final = 15.8979 1.3435e-07 Force max component initial, final = 15.1279 9.24492e-08 Final line search alpha, max atom move = 1 9.24492e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8273 | 1.8273 | 1.8273 | 0.0 | 66.41 Neigh | 0.48988 | 0.48988 | 0.48988 | 0.0 | 17.80 Comm | 0.18878 | 0.18878 | 0.18878 | 0.0 | 6.86 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.03 Other | | 0.2443 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 190 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 : 144350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144350 -2591.9822 -2591.9822 -8500.4833 1580.3531 -179.24724 -26902.556 -2591.9822 0 144400 -2592.0717 -2592.0717 -498.14226 1672.2824 -1652.1082 -1514.6009 -2592.0717 0 144500 -2592.0755 -2592.0755 -18.402161 -30.267815 -4.271804 -20.666863 -2592.0755 0 144600 -2592.0755 -2592.0755 2.3409255 3.0519473 2.7766286 1.1942006 -2592.0755 0 144700 -2592.0755 -2592.0755 18.920757 8.2643536 38.277954 10.219963 -2592.0755 0 144800 -2592.0755 -2592.0755 -5.0799596 3.2567344 -5.7661141 -12.730499 -2592.0755 0 144900 -2592.0755 -2592.0755 0.014783915 0.49020522 0.41877803 -0.8646315 -2592.0755 0 144989 -2592.0755 -2592.0755 -0.019633578 -0.0023360534 -0.033970614 -0.022594066 -2592.0755 0 Loop time of 2.27007 on 1 procs for 639 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 = -2591.98223881 -2592.07549724 -2592.07549724 Force two-norm initial, final = 18.967 2.79561e-05 Force max component initial, final = 18.0427 2.27747e-05 Final line search alpha, max atom move = 1 2.27747e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5305 | 1.5305 | 1.5305 | 0.0 | 67.42 Neigh | 0.33493 | 0.33493 | 0.33493 | 0.0 | 14.75 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 6.26 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.03 Other | | 0.2616 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 172 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 : 144989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144989 -2593.3044 -2593.3044 -9793.0092 1567.3907 69.041576 -31015.46 -2593.3044 0 145000 -2593.4062 -2593.4062 -7020.4429 -6371.0569 -8287.2001 -6403.0718 -2593.4062 0 145100 -2593.4315 -2593.4315 368.24964 326.53239 317.48197 460.73456 -2593.4315 0 145200 -2593.4322 -2593.4322 -15.146958 -19.769012 -19.065297 -6.6065653 -2593.4322 0 145300 -2593.4322 -2593.4322 -5.9188849 -9.0267316 -4.1424985 -4.5874246 -2593.4322 0 145400 -2593.4322 -2593.4322 -8.2248287 -3.4358786 -9.4126058 -11.826002 -2593.4322 0 145500 -2593.4322 -2593.4322 0.56749789 -0.92774127 1.2113848 1.4188502 -2593.4322 0 145587 -2593.4322 -2593.4322 -0.047812044 0.32545057 -0.30630826 -0.16257844 -2593.4322 0 Loop time of 2.27339 on 1 procs for 598 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 = -2593.30443984 -2593.43224525 -2593.43224525 Force two-norm initial, final = 21.8762 0.000323224 Force max component initial, final = 20.7925 0.000218063 Final line search alpha, max atom move = 1 0.000218063 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 61.39 Neigh | 0.56024 | 0.56024 | 0.56024 | 0.0 | 24.64 Comm | 0.1305 | 0.1305 | 0.1305 | 0.0 | 5.74 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.03 Other | | 0.1862 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 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 : 145587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145587 -2594.8525 -2594.8525 -11206.01 1178.2724 158.36612 -34954.669 -2594.8525 0 145600 -2594.9862 -2594.9862 -1699.4148 -6563.7925 -524.16569 1989.7137 -2594.9862 0 145700 -2595.0192 -2595.0192 234.15637 -325.39631 291.44666 736.41876 -2595.0192 0 145800 -2595.0194 -2595.0194 7.3226941 5.9808672 6.0733043 9.913911 -2595.0194 0 145900 -2595.0194 -2595.0194 3.2811967 0.13252059 3.1172904 6.5937791 -2595.0194 0 146000 -2595.0194 -2595.0194 0.23483909 0.10799081 0.62803861 -0.031512152 -2595.0194 0 146060 -2595.0194 -2595.0194 -0.036528037 -0.25904906 -0.029427461 0.17889241 -2595.0194 0 Loop time of 1.88058 on 1 procs for 473 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 = -2594.85254446 -2595.01941827 -2595.01941827 Force two-norm initial, final = 24.6577 0.000284999 Force max component initial, final = 23.4222 0.000173475 Final line search alpha, max atom move = 1 0.000173475 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 67.43 Neigh | 0.32699 | 0.32699 | 0.32699 | 0.0 | 17.39 Comm | 0.05505 | 0.05505 | 0.05505 | 0.0 | 2.93 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.03 Other | | 0.2298 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 202 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 : 146060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146060 -2596.6248 -2596.6248 -12735.834 330.94337 124.8193 -38663.264 -2596.6248 0 146100 -2596.8194 -2596.8194 142.31213 -574.62672 -558.5292 1560.0923 -2596.8194 0 146200 -2596.8312 -2596.8312 -41.033818 -17.428947 -73.272186 -32.400321 -2596.8312 0 146300 -2596.8313 -2596.8313 -15.231523 -22.644194 -5.9515724 -17.098803 -2596.8313 0 146400 -2596.8313 -2596.8313 -25.948098 3.2493193 -27.252261 -53.841353 -2596.8313 0 146500 -2596.8314 -2596.8314 -0.17032133 -6.9416305 5.6323304 0.79833619 -2596.8314 0 146600 -2596.8314 -2596.8314 0.13714394 0.17216359 0.057477814 0.18179041 -2596.8314 0 146700 -2596.8314 -2596.8314 0.17176124 0.19646322 0.37519747 -0.056376958 -2596.8314 0 146800 -2596.8314 -2596.8314 -1.6303163e-07 3.8253924e-05 3.7799863e-05 -7.6542882e-05 -2596.8314 0 146869 -2596.8314 -2596.8314 -2.1557585e-07 -2.3255443e-07 -1.385148e-07 -2.7565831e-07 -2596.8314 0 Loop time of 3.02521 on 1 procs for 809 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 = -2596.62484187 -2596.83135155 -2596.83135155 Force two-norm initial, final = 27.2684 3.60389e-10 Force max component initial, final = 25.8932 1.84617e-10 Final line search alpha, max atom move = 1 1.84617e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0804 | 2.0804 | 2.0804 | 0.0 | 68.77 Neigh | 0.48358 | 0.48358 | 0.48358 | 0.0 | 15.98 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 4.66 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.03 Other | | 0.3189 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 231 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 : 146869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146869 -2598.5943 -2598.5943 -13731.077 -580.3197 558.29949 -41171.21 -2598.5943 0 146900 -2598.8156 -2598.8156 -5341.9679 -7982.4857 -794.01568 -7249.4024 -2598.8156 0 147000 -2598.8344 -2598.8344 -169.61647 20.313043 -519.97964 -9.1828246 -2598.8344 0 147100 -2598.8346 -2598.8346 32.123496 -50.088735 35.556386 110.90284 -2598.8346 0 147200 -2598.8346 -2598.8346 5.0035729 -14.379231 2.4820971 26.907853 -2598.8346 0 147300 -2598.8346 -2598.8346 0.11342446 0.11773499 -0.24519683 0.4677352 -2598.8346 0 147400 -2598.8346 -2598.8346 0.07410305 -0.24136648 -0.24117589 0.70485152 -2598.8346 0 147500 -2598.8346 -2598.8346 -0.20496534 -0.2194501 -0.1950434 -0.20040252 -2598.8346 0 147600 -2598.8346 -2598.8346 0.11029623 0.11272317 0.14736516 0.070800353 -2598.8346 0 147700 -2598.8346 -2598.8346 -0.0032730504 -0.0072271513 0.0085933368 -0.011185337 -2598.8346 0 147800 -2598.8346 -2598.8346 -0.0033221669 -0.0069516823 0.00026867761 -0.0032834961 -2598.8346 0 147900 -2598.8346 -2598.8346 -0.00010123455 -0.0011793806 0.002478716 -0.0016030391 -2598.8346 0 148000 -2598.8346 -2598.8346 -7.3579279e-08 -2.435055e-07 -9.0532231e-08 1.132999e-07 -2598.8346 0 148033 -2598.8346 -2598.8346 1.9241917e-08 -1.6942864e-07 6.5583098e-08 1.6157129e-07 -2598.8346 0 Loop time of 4.12627 on 1 procs for 1164 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 = -2598.59434122 -2598.83457481 -2598.83457481 Force two-norm initial, final = 29.0714 1.93793e-10 Force max component initial, final = 27.5567 1.13319e-10 Final line search alpha, max atom move = 1 1.13319e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.031 | 3.031 | 3.031 | 0.0 | 73.46 Neigh | 0.53586 | 0.53586 | 0.53586 | 0.0 | 12.99 Comm | 0.21948 | 0.21948 | 0.21948 | 0.0 | 5.32 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.03 Other | | 0.3382 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 247 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 : 148033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148033 -2600.6999 -2600.6999 -14484.678 -2093.5988 1064.4972 -42424.933 -2600.6999 0 148100 -2600.9526 -2600.9526 -165.95774 167.0516 -203.47758 -461.44725 -2600.9526 0 148200 -2600.9585 -2600.9585 -74.642853 211.82807 -191.73027 -244.02636 -2600.9585 0 148300 -2600.9586 -2600.9586 44.086489 -32.952461 85.728964 79.482963 -2600.9586 0 148400 -2600.9586 -2600.9586 -47.352323 -22.060471 -18.653981 -101.34252 -2600.9586 0 148500 -2600.9586 -2600.9586 -23.693743 -24.985846 -33.793181 -12.302203 -2600.9586 0 148600 -2600.9586 -2600.9586 -0.56155881 -4.1219436 3.5924635 -1.1551964 -2600.9586 0 148669 -2600.9586 -2600.9586 0.0017795265 0.001853866 -0.0037212541 0.0072059678 -2600.9586 0 Loop time of 2.42743 on 1 procs for 636 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 = -2600.69989183 -2600.95861867 -2600.95861867 Force two-norm initial, final = 30.009 1.20971e-05 Force max component initial, final = 28.3783 4.82048e-06 Final line search alpha, max atom move = 1 4.82048e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7565 | 1.7565 | 1.7565 | 0.0 | 72.36 Neigh | 0.38409 | 0.38409 | 0.38409 | 0.0 | 15.82 Comm | 0.088957 | 0.088957 | 0.088957 | 0.0 | 3.66 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.03 Other | | 0.1968 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 191 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 : 148669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148669 -2602.8191 -2602.8191 -14108.784 -3812.3749 2215.4983 -40729.476 -2602.8191 0 148700 -2603.0446 -2603.0446 -10410.557 -11014.017 -10366.12 -9851.5341 -2603.0446 0 148800 -2603.0634 -2603.0634 351.96142 280.26063 445.1772 330.44644 -2603.0634 0 148900 -2603.0635 -2603.0635 -22.883275 -22.82384 -38.816479 -7.0095064 -2603.0635 0 149000 -2603.0636 -2603.0636 -73.610011 -15.222273 -99.278583 -106.32918 -2603.0636 0 149100 -2603.0636 -2603.0636 17.22168 40.346906 21.60631 -10.288175 -2603.0636 0 149200 -2603.0636 -2603.0636 1.9307044 0.51443198 0.88238039 4.3953009 -2603.0636 0 149300 -2603.0636 -2603.0636 0.28420224 -0.55798335 1.1998347 0.21075541 -2603.0636 0 149400 -2603.0636 -2603.0636 -0.045674614 -0.049757648 -0.046762249 -0.040503945 -2603.0636 0 149500 -2603.0636 -2603.0636 -0.00013043914 -0.00057503499 -0.0011323824 0.0013161 -2603.0636 0 149574 -2603.0636 -2603.0636 -4.8811987e-05 4.4443435e-06 -8.8655713e-05 -6.2224591e-05 -2603.0636 0 Loop time of 3.43236 on 1 procs for 905 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 = -2602.81908671 -2603.06356084 -2603.06356084 Force two-norm initial, final = 28.9734 7.42633e-08 Force max component initial, final = 27.2273 5.92313e-08 Final line search alpha, max atom move = 1 5.92313e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3858 | 2.3858 | 2.3858 | 0.0 | 69.51 Neigh | 0.62716 | 0.62716 | 0.62716 | 0.0 | 18.27 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 3.71 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.03 Other | | 0.2907 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 277 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 : 149574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149574 -2604.7506 -2604.7506 -12872.837 -6020.4377 3611.3797 -36209.454 -2604.7506 0 149600 -2604.9218 -2604.9218 2164.6334 9334.2639 -2175.1987 -665.16504 -2604.9218 0 149700 -2604.9418 -2604.9418 150.92428 549.80896 -47.65404 -49.382088 -2604.9418 0 149800 -2604.9422 -2604.9422 16.604657 15.719098 -5.5219336 39.616806 -2604.9422 0 149900 -2604.9422 -2604.9422 -8.6371254 -55.74669 23.466514 6.3688006 -2604.9422 0 150000 -2604.9422 -2604.9422 -11.633928 3.6962217 -13.362798 -25.235206 -2604.9422 0 150100 -2604.9422 -2604.9422 -0.40532562 0.13025695 -1.6974786 0.35124479 -2604.9422 0 150200 -2604.9422 -2604.9422 0.3332362 0.17907533 0.15018958 0.67044368 -2604.9422 0 150300 -2604.9422 -2604.9422 -0.79604946 -0.95396377 -0.70545295 -0.72873165 -2604.9422 0 150400 -2604.9422 -2604.9422 -0.00011877977 -0.00067449648 -0.0028871944 0.0032053516 -2604.9422 0 150500 -2604.9422 -2604.9422 -0.00017197918 -5.3421259e-05 -0.00021950518 -0.00024301112 -2604.9422 0 150600 -2604.9422 -2604.9422 -9.8981487e-07 -1.7812904e-06 1.3161175e-06 -2.5042717e-06 -2604.9422 0 150605 -2604.9422 -2604.9422 2.5714698e-06 -4.3080304e-06 2.2372579e-05 -1.035014e-05 -2604.9422 0 Loop time of 3.69587 on 1 procs for 1031 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 = -2604.75059229 -2604.94222749 -2604.94222749 Force two-norm initial, final = 26.0525 1.69728e-08 Force max component initial, final = 24.1917 1.49388e-08 Final line search alpha, max atom move = 1 1.49388e-08 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7842 | 2.7842 | 2.7842 | 0.0 | 75.33 Neigh | 0.49103 | 0.49103 | 0.49103 | 0.0 | 13.29 Comm | 0.14633 | 0.14633 | 0.14633 | 0.0 | 3.96 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.03 Other | | 0.2728 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 229 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 : 150605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150605 -2606.2379 -2606.2379 -9739.7646 -8089.1698 5689.1418 -26819.266 -2606.2379 0 150700 -2606.3425 -2606.3425 -204.01074 -216.00457 -744.59358 348.56592 -2606.3425 0 150800 -2606.3439 -2606.3439 3.699246 11.362166 9.3207482 -9.5851758 -2606.3439 0 150900 -2606.344 -2606.344 -11.961326 -24.739121 13.268952 -24.41381 -2606.344 0 151000 -2606.344 -2606.344 1.1061808 -0.61578956 5.1063858 -1.172054 -2606.344 0 151092 -2606.344 -2606.344 -0.30508622 -0.41813255 -0.20175729 -0.29536881 -2606.344 0 Loop time of 1.90688 on 1 procs for 487 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 = -2606.23786848 -2606.34397267 -2606.34397267 Force two-norm initial, final = 20.1333 0.00046166 Force max component initial, final = 17.9092 0.000279135 Final line search alpha, max atom move = 1 0.000279135 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2915 | 1.2915 | 1.2915 | 0.0 | 67.73 Neigh | 0.35084 | 0.35084 | 0.35084 | 0.0 | 18.40 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 5.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.03 Other | | 0.151 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 212 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 : 151092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151092 -2607.0483 -2607.0483 -5641.7443 -9968.5164 7618.3041 -14575.021 -2607.0483 0 151100 -2607.0695 -2607.0695 70.542655 863.99311 2474.2851 -3126.6502 -2607.0695 0 151200 -2607.0783 -2607.0783 330.97004 1551.5395 -128.7623 -429.8671 -2607.0783 0 151300 -2607.0786 -2607.0786 -38.575429 -98.564988 -16.778749 -0.38255095 -2607.0786 0 151400 -2607.0786 -2607.0786 1.8583501 -5.2330202 2.6434649 8.1646057 -2607.0786 0 151500 -2607.0786 -2607.0786 0.41858296 0.29265523 0.55235725 0.4107364 -2607.0786 0 151600 -2607.0786 -2607.0786 0.06085602 0.1169647 -0.096377542 0.1619809 -2607.0786 0 151700 -2607.0786 -2607.0786 0.0019844162 0.0033074083 -0.0025116185 0.0051574589 -2607.0786 0 151800 -2607.0786 -2607.0786 6.8080363e-07 0.00063063221 -0.00060364938 -2.4940422e-05 -2607.0786 0 151880 -2607.0786 -2607.0786 -6.9404769e-08 -1.2573095e-07 -9.6257121e-08 1.3773766e-08 -2607.0786 0 Loop time of 2.64792 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 = -2607.04832082 -2607.07862371 -2607.07862371 Force two-norm initial, final = 13.2894 1.50659e-10 Force max component initial, final = 9.72936 8.39288e-11 Final line search alpha, max atom move = 1 8.39288e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0638 | 2.0638 | 2.0638 | 0.0 | 77.94 Neigh | 0.28829 | 0.28829 | 0.28829 | 0.0 | 10.89 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 4.18 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.04 Other | | 0.1839 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 134 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 : 151880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151880 -2607.1134 -2607.1134 -330.52227 -10055.463 9620.9529 -557.05677 -2607.1134 0 151900 -2607.115 -2607.115 7.3212762 212.97292 -99.283732 -91.725364 -2607.115 0 152000 -2607.1151 -2607.1151 -1.6046816 -4.1053358 -1.4738073 0.76509837 -2607.1151 0 152100 -2607.1151 -2607.1151 -0.03835641 -0.67423076 2.5052884 -1.9461268 -2607.1151 0 152182 -2607.1151 -2607.1151 -0.26742572 -0.23809346 -0.26983269 -0.29435102 -2607.1151 0 Loop time of 1.05984 on 1 procs for 302 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 = -2607.11340969 -2607.11505184 -2607.11505184 Force two-norm initial, final = 9.29658 0.000390076 Force max component initial, final = 6.71111 0.000196452 Final line search alpha, max atom move = 1 0.000196452 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81996 | 0.81996 | 0.81996 | 0.0 | 77.37 Neigh | 0.10185 | 0.10185 | 0.10185 | 0.0 | 9.61 Comm | 0.054434 | 0.054434 | 0.054434 | 0.0 | 5.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.03 Other | | 0.08314 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152182 -2606.4326 -2606.4326 5342.5209 1081.8906 1046.5746 13899.098 -2606.4326 0 152200 -2606.4542 -2606.4542 -458.19302 -253.57254 -655.75426 -465.25225 -2606.4542 0 152300 -2606.4572 -2606.4572 16.827004 43.515178 13.69905 -6.7332145 -2606.4572 0 152400 -2606.4572 -2606.4572 19.900687 -0.72273687 36.695256 23.729543 -2606.4572 0 152500 -2606.4572 -2606.4572 -1.5661432 3.8948034 -9.8805345 1.2873016 -2606.4572 0 152600 -2606.4572 -2606.4572 -0.380049 -0.4655708 0.286732 -0.96130821 -2606.4572 0 152639 -2606.4572 -2606.4572 -0.00721792 -0.031220949 0.034733677 -0.025166488 -2606.4572 0 Loop time of 1.71624 on 1 procs for 457 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 = -2606.43260327 -2606.45721018 -2606.45721018 Force two-norm initial, final = 9.90323 0.000125622 Force max component initial, final = 9.27629 2.69305e-05 Final line search alpha, max atom move = 1 2.69305e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 69.19 Neigh | 0.28227 | 0.28227 | 0.28227 | 0.0 | 16.45 Comm | 0.099169 | 0.099169 | 0.099169 | 0.0 | 5.78 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.03 Other | | 0.1467 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 138 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 : 152639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152639 -2605.7854 -2605.7854 4927.9899 -8684.7611 9746.2521 13722.479 -2605.7854 0 152700 -2605.8104 -2605.8104 41.407446 -199.79045 242.05237 81.960425 -2605.8104 0 152800 -2605.811 -2605.811 -3.4214168 24.755705 2.2304041 -37.250359 -2605.811 0 152900 -2605.811 -2605.811 -7.7489299 4.3874576 10.454862 -38.08911 -2605.811 0 153000 -2605.811 -2605.811 2.8570302 -5.4895437 16.528804 -2.4681692 -2605.811 0 153100 -2605.811 -2605.811 0.38121672 1.4389209 -0.70143582 0.4061651 -2605.811 0 153200 -2605.811 -2605.811 0.27337409 0.34009125 0.65135508 -0.17132407 -2605.811 0 153227 -2605.811 -2605.811 -0.57890157 -0.24108838 -1.1678163 -0.32780004 -2605.811 0 Loop time of 2.1763 on 1 procs for 588 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 = -2605.78541166 -2605.81104649 -2605.81104649 Force two-norm initial, final = 13.0734 0.000975131 Force max component initial, final = 9.15995 0.000779512 Final line search alpha, max atom move = 1 0.000779512 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 68.98 Neigh | 0.35032 | 0.35032 | 0.35032 | 0.0 | 16.10 Comm | 0.18076 | 0.18076 | 0.18076 | 0.0 | 8.31 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.03 Other | | 0.1432 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 154 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 : 153227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153227 -2604.8446 -2604.8446 7129.3336 -7691.1432 9340.256 19738.888 -2604.8446 0 153300 -2604.8938 -2604.8938 79.476427 494.10639 -316.54449 60.867378 -2604.8938 0 153400 -2604.8945 -2604.8945 19.607294 -18.583663 10.502364 66.903183 -2604.8945 0 153500 -2604.8946 -2604.8946 3.8069314 15.721557 16.675505 -20.976268 -2604.8946 0 153600 -2604.8946 -2604.8946 0.15987927 -1.3594114 -2.7326843 4.5717334 -2604.8946 0 153700 -2604.8946 -2604.8946 0.88354807 0.14862301 1.7550941 0.74692708 -2604.8946 0 153800 -2604.8946 -2604.8946 -0.089367259 -0.10960223 0.09052913 -0.24902868 -2604.8946 0 153809 -2604.8946 -2604.8946 -0.035970855 -0.067864484 0.010711037 -0.050759119 -2604.8946 0 Loop time of 2.13015 on 1 procs for 582 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 = -2604.84464901 -2604.89455384 -2604.89455384 Force two-norm initial, final = 16.174 7.40932e-05 Force max component initial, final = 13.1781 4.53274e-05 Final line search alpha, max atom move = 1 4.53274e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5631 | 1.5631 | 1.5631 | 0.0 | 73.38 Neigh | 0.39081 | 0.39081 | 0.39081 | 0.0 | 18.35 Comm | 0.058322 | 0.058322 | 0.058322 | 0.0 | 2.74 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.117 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 168 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 : 153809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153809 -2603.8504 -2603.8504 7918.7479 -6371.5899 8481.45 21646.384 -2603.8504 0 153900 -2603.9079 -2603.9079 -1204.516 -277.60971 -1609.1115 -1726.8268 -2603.9079 0 154000 -2603.9083 -2603.9083 -9.4273309 30.565686 -41.686997 -17.160682 -2603.9083 0 154100 -2603.9083 -2603.9083 -22.488957 -15.497509 -9.5373095 -42.432051 -2603.9083 0 154200 -2603.9083 -2603.9083 -5.3457319 -12.644705 -0.76072621 -2.6317647 -2603.9083 0 154300 -2603.9083 -2603.9083 0.036513811 -0.86083062 0.86256727 0.10780478 -2603.9083 0 154400 -2603.9083 -2603.9083 0.33803311 0.34262455 0.25780004 0.41367474 -2603.9083 0 154427 -2603.9083 -2603.9083 0.28383545 0.22321972 0.38437286 0.24391377 -2603.9083 0 Loop time of 2.23716 on 1 procs for 618 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 = -2603.85042748 -2603.90829296 -2603.90829296 Force two-norm initial, final = 16.9046 0.000396555 Force max component initial, final = 14.4549 0.000256718 Final line search alpha, max atom move = 1 0.000256718 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6563 | 1.6563 | 1.6563 | 0.0 | 74.03 Neigh | 0.31753 | 0.31753 | 0.31753 | 0.0 | 14.19 Comm | 0.059898 | 0.059898 | 0.059898 | 0.0 | 2.68 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.03 Other | | 0.2025 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 152 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 : 154427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154427 -2602.9376 -2602.9376 7321.5303 -5308.7021 7060.4403 20212.853 -2602.9376 0 154500 -2602.9873 -2602.9873 -153.40966 -304.14288 -152.59009 -3.4960034 -2602.9873 0 154600 -2602.9878 -2602.9878 -21.768875 13.208617 -21.991238 -56.524002 -2602.9878 0 154700 -2602.9878 -2602.9878 87.903853 66.282415 113.64013 83.789013 -2602.9878 0 154800 -2602.9878 -2602.9878 -0.73470056 -0.12516383 -2.1349498 0.056011963 -2602.9878 0 154900 -2602.9878 -2602.9878 3.7608833 4.8495091 5.1371412 1.2959996 -2602.9878 0 155000 -2602.9878 -2602.9878 -0.74674256 -1.6498054 0.17825969 -0.768682 -2602.9878 0 155095 -2602.9878 -2602.9878 -0.060125472 -0.00050198751 -0.12328622 -0.056588208 -2602.9878 0 Loop time of 2.42018 on 1 procs for 668 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 = -2602.93758508 -2602.98780894 -2602.98780894 Force two-norm initial, final = 15.4993 0.000100451 Force max component initial, final = 13.5012 8.23644e-05 Final line search alpha, max atom move = 1 8.23644e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 72.24 Neigh | 0.34977 | 0.34977 | 0.34977 | 0.0 | 14.45 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 4.27 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Other | | 0.2178 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 164 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 : 155095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155095 -2602.179 -2602.179 6251.7643 -3906.3009 5629.072 17032.522 -2602.179 0 155100 -2602.2022 -2602.2022 -9994.6768 -13336.808 -4580.1844 -12067.038 -2602.2022 0 155200 -2602.2146 -2602.2146 40.447009 70.056669 28.839745 22.444613 -2602.2146 0 155300 -2602.2149 -2602.2149 -39.272199 -92.716236 24.501646 -49.602009 -2602.2149 0 155400 -2602.2149 -2602.2149 20.645089 20.076354 4.5782471 37.280667 -2602.2149 0 155500 -2602.2149 -2602.2149 0.76666133 0.29296501 1.3085624 0.69845654 -2602.2149 0 155600 -2602.2149 -2602.2149 0.50141592 1.7434286 -0.1572709 -0.081909945 -2602.2149 0 155700 -2602.2149 -2602.2149 2.592664 1.2368462 4.9841759 1.5569697 -2602.2149 0 155732 -2602.2149 -2602.2149 0.60474833 0.57583299 0.39510953 0.84330248 -2602.2149 0 Loop time of 2.26449 on 1 procs for 637 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 = -2602.17900051 -2602.21488755 -2602.21488755 Force two-norm initial, final = 12.91 0.00100206 Force max component initial, final = 11.3797 0.000563408 Final line search alpha, max atom move = 1 0.000563408 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.558 | 1.558 | 1.558 | 0.0 | 68.80 Neigh | 0.33848 | 0.33848 | 0.33848 | 0.0 | 14.95 Comm | 0.14388 | 0.14388 | 0.14388 | 0.0 | 6.35 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.03 Other | | 0.2232 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 183 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 : 155732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155732 -2601.615 -2601.615 4639.8951 -2804.86 3936.9957 12787.55 -2601.615 0 155800 -2601.6347 -2601.6347 596.83047 825.90732 1053.9263 -89.342203 -2601.6347 0 155900 -2601.6351 -2601.6351 80.287431 40.849816 111.96314 88.049335 -2601.6351 0 156000 -2601.6351 -2601.6351 6.0589142 12.170184 -6.1150421 12.121601 -2601.6351 0 156100 -2601.6351 -2601.6351 1.2157 3.6657219 -7.5216767 7.5030547 -2601.6351 0 156200 -2601.6351 -2601.6351 0.27667204 0.50122867 -0.15168063 0.48046809 -2601.6351 0 156300 -2601.6351 -2601.6351 0.0064717265 0.0026026841 0.0032900191 0.013522476 -2601.6351 0 156400 -2601.6351 -2601.6351 0.00045366341 0.00071822097 0.00037632453 0.00026644474 -2601.6351 0 156493 -2601.6351 -2601.6351 -5.9935362e-07 1.5166968e-06 -1.3803686e-07 -3.1767208e-06 -2601.6351 0 Loop time of 2.68478 on 1 procs for 761 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 = -2601.61503557 -2601.6351389 -2601.6351389 Force two-norm initial, final = 9.61489 3.09111e-09 Force max component initial, final = 8.54544 2.12284e-09 Final line search alpha, max atom move = 1 2.12284e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9194 | 1.9194 | 1.9194 | 0.0 | 71.49 Neigh | 0.37489 | 0.37489 | 0.37489 | 0.0 | 13.96 Comm | 0.12355 | 0.12355 | 0.12355 | 0.0 | 4.60 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Other | | 0.2658 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 170 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 : 156493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156493 -2601.2634 -2601.2634 2848.4945 -1791.0054 2361.5162 7974.9728 -2601.2634 0 156500 -2601.2689 -2601.2689 -111.09359 89.044654 -844.44786 422.12245 -2601.2689 0 156600 -2601.2713 -2601.2713 -26.14273 -79.970932 -4.1382162 5.6809574 -2601.2713 0 156700 -2601.2714 -2601.2714 -4.4057082 3.760107 1.9903825 -18.967614 -2601.2714 0 156763 -2601.2714 -2601.2714 2.0185501 1.787865 2.5416413 1.7261438 -2601.2714 0 Loop time of 1.1182 on 1 procs for 270 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 = -2601.26342278 -2601.27135314 -2601.27135314 Force two-norm initial, final = 5.98534 0.00287072 Force max component initial, final = 5.33025 0.00169891 Final line search alpha, max atom move = 1 0.00169891 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76455 | 0.76455 | 0.76455 | 0.0 | 68.37 Neigh | 0.24252 | 0.24252 | 0.24252 | 0.0 | 21.69 Comm | 0.063281 | 0.063281 | 0.063281 | 0.0 | 5.66 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.03 Other | | 0.04742 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 122 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 : 156763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156763 -2601.1332 -2601.1332 1090.8354 -641.66946 892.95621 3021.2194 -2601.1332 0 156800 -2601.1343 -2601.1343 -296.12487 -292.26719 -247.40082 -348.7066 -2601.1343 0 156900 -2601.1343 -2601.1343 -11.662867 -24.209599 -20.588021 9.8090208 -2601.1343 0 157000 -2601.1343 -2601.1343 0.32136727 9.7506772 -0.63489801 -8.1516774 -2601.1343 0 157100 -2601.1343 -2601.1343 0.26810655 -0.32269925 2.0183638 -0.89134485 -2601.1343 0 157200 -2601.1343 -2601.1343 -0.57519121 -0.37876071 -0.37771966 -0.96909327 -2601.1343 0 157300 -2601.1343 -2601.1343 0.083282079 0.088383594 0.09658655 0.064876093 -2601.1343 0 157400 -2601.1343 -2601.1343 -0.022441271 -0.12170967 -0.10939196 0.16377782 -2601.1343 0 157443 -2601.1343 -2601.1343 0.045103939 0.026218506 0.021738544 0.087354768 -2601.1343 0 Loop time of 2.42872 on 1 procs for 680 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 = -2601.13317907 -2601.13433658 -2601.13433658 Force two-norm initial, final = 2.26305 8.51753e-05 Force max component initial, final = 2.0195 5.83912e-05 Final line search alpha, max atom move = 1 5.83912e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8474 | 1.8474 | 1.8474 | 0.0 | 76.06 Neigh | 0.29443 | 0.29443 | 0.29443 | 0.0 | 12.12 Comm | 0.049661 | 0.049661 | 0.049661 | 0.0 | 2.04 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.04 Other | | 0.2362 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 114 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 : 157443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157443 -2601.226 -2601.226 -532.46238 463.99038 -312.24287 -1749.1347 -2601.226 0 157500 -2601.2264 -2601.2264 -52.714908 -75.312521 -91.075105 8.2429033 -2601.2264 0 157600 -2601.2264 -2601.2264 -2.7041392 -9.7352419 -6.5945921 8.2174164 -2601.2264 0 157660 -2601.2264 -2601.2264 1.7894473 1.4026689 2.7269974 1.2386755 -2601.2264 0 Loop time of 0.875183 on 1 procs for 217 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 = -2601.22599218 -2601.22642295 -2601.22642295 Force two-norm initial, final = 1.30224 0.00234617 Force max component initial, final = 1.16924 0.00182287 Final line search alpha, max atom move = 1 0.00182287 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45754 | 0.45754 | 0.45754 | 0.0 | 52.28 Neigh | 0.2759 | 0.2759 | 0.2759 | 0.0 | 31.52 Comm | 0.030975 | 0.030975 | 0.030975 | 0.0 | 3.54 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Other | | 0.1105 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 104 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 : 157660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157660 -2601.541 -2601.541 -2534.0789 1289.079 -2037.7949 -6853.5208 -2601.541 0 157700 -2601.5466 -2601.5466 -203.58546 -54.229319 -449.54542 -106.98165 -2601.5466 0 157800 -2601.5469 -2601.5469 -69.821694 -63.460794 -96.23602 -49.768269 -2601.5469 0 157900 -2601.5469 -2601.5469 -8.5808207 -28.49458 -4.4853927 7.2375107 -2601.5469 0 158000 -2601.5469 -2601.5469 -0.15678723 -0.31469466 -0.31184195 0.15617491 -2601.5469 0 158077 -2601.5469 -2601.5469 1.2185566 1.3173723 1.1545225 1.1837749 -2601.5469 0 Loop time of 1.61637 on 1 procs for 417 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 = -2601.54103074 -2601.54691905 -2601.54691905 Force two-norm initial, final = 5.09916 0.00159902 Force max component initial, final = 4.58126 0.000880502 Final line search alpha, max atom move = 1 0.000880502 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 68.52 Neigh | 0.29966 | 0.29966 | 0.29966 | 0.0 | 18.54 Comm | 0.082709 | 0.082709 | 0.082709 | 0.0 | 5.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.03 Other | | 0.1259 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 148 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 : 158077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158077 -2602.0705 -2602.0705 -3914.705 2671.7639 -3345.646 -11070.233 -2602.0705 0 158100 -2602.0848 -2602.0848 -186.81861 -237.8807 -170.8175 -151.75762 -2602.0848 0 158200 -2602.0867 -2602.0867 96.114033 93.68819 -608.26059 802.9145 -2602.0867 0 158300 -2602.0867 -2602.0867 -5.6327927 -6.5264741 -5.3989979 -4.9729061 -2602.0867 0 158400 -2602.0867 -2602.0867 -3.2838658 -4.1629436 -2.7530799 -2.9355738 -2602.0867 0 158500 -2602.0867 -2602.0867 -1.4621116 -0.025954562 -2.8722791 -1.4881011 -2602.0867 0 158516 -2602.0867 -2602.0867 0.1833148 0.31626215 0.71530137 -0.48161911 -2602.0867 0 Loop time of 1.73864 on 1 procs for 439 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 = -2602.07046828 -2602.08671751 -2602.08671751 Force two-norm initial, final = 8.34329 0.000639756 Force max component initial, final = 7.39924 0.000478041 Final line search alpha, max atom move = 1 0.000478041 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 64.78 Neigh | 0.3629 | 0.3629 | 0.3629 | 0.0 | 20.87 Comm | 0.080367 | 0.080367 | 0.080367 | 0.0 | 4.62 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.03 Other | | 0.1684 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 168 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 : 158516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158516 -2602.7953 -2602.7953 -5503.4965 3360.3852 -4760.857 -15110.018 -2602.7953 0 158600 -2602.8254 -2602.8254 -630.52112 -1192.3554 -506.09355 -193.11445 -2602.8254 0 158700 -2602.8257 -2602.8257 -63.102675 10.272909 -14.767442 -184.81349 -2602.8257 0 158800 -2602.8257 -2602.8257 0.039918497 4.0028979 1.0254025 -4.9085449 -2602.8257 0 158900 -2602.8257 -2602.8257 -0.85025316 -0.6261429 0.93392251 -2.8585391 -2602.8257 0 159000 -2602.8257 -2602.8257 -0.28713569 -0.79481423 -0.17141345 0.1048206 -2602.8257 0 159100 -2602.8257 -2602.8257 -0.1053166 -0.21284919 -0.20528053 0.10217994 -2602.8257 0 159135 -2602.8257 -2602.8257 0.16216719 0.518929 0.20907779 -0.24150523 -2602.8257 0 Loop time of 2.21886 on 1 procs for 619 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 = -2602.79527929 -2602.82574181 -2602.82574181 Force two-norm initial, final = 11.3767 0.000510862 Force max component initial, final = 10.0979 0.000346703 Final line search alpha, max atom move = 1 0.000346703 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5368 | 1.5368 | 1.5368 | 0.0 | 69.26 Neigh | 0.3636 | 0.3636 | 0.3636 | 0.0 | 16.39 Comm | 0.090118 | 0.090118 | 0.090118 | 0.0 | 4.06 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.2274 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 136 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 : 159135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159135 -2603.6809 -2603.6809 -6483.0152 4525.1947 -6037.1422 -17937.098 -2603.6809 0 159200 -2603.7245 -2603.7245 -859.44287 -1794.7824 -2180.1971 1396.6509 -2603.7245 0 159300 -2603.7254 -2603.7254 8.7662005 4.853592 14.468634 6.9763759 -2603.7254 0 159400 -2603.7254 -2603.7254 -0.39431959 10.619562 -22.669679 10.867157 -2603.7254 0 159500 -2603.7254 -2603.7254 -2.2335574 -3.4293216 -4.1472706 0.87591996 -2603.7254 0 159600 -2603.7255 -2603.7255 -0.86034678 -1.7956962 -3.3581559 2.5728118 -2603.7255 0 159700 -2603.7255 -2603.7255 -0.032742213 -0.060296379 -0.1010601 0.063129841 -2603.7255 0 159795 -2603.7255 -2603.7255 0.0013719506 0.0018622786 -0.00095420224 0.0032077754 -2603.7255 0 Loop time of 2.49749 on 1 procs for 660 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 = -2603.68087295 -2603.72545059 -2603.72545059 Force two-norm initial, final = 13.6697 2.71274e-06 Force max component initial, final = 11.9848 2.14338e-06 Final line search alpha, max atom move = 1 2.14338e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6484 | 1.6484 | 1.6484 | 0.0 | 66.00 Neigh | 0.42535 | 0.42535 | 0.42535 | 0.0 | 17.03 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 4.10 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.016972 | 0.016972 | 0.016972 | 0.0 | 0.68 Other | | 0.3043 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 182 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 : 159795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159795 -2604.66 -2604.66 -7180.3823 5496.3989 -7298.986 -19738.56 -2604.66 0 159800 -2604.6957 -2604.6957 296.05946 7349.176 -5216.9792 -1244.0184 -2604.6957 0 159900 -2604.7132 -2604.7132 -1554.1996 -1496.8573 -1106.3544 -2059.387 -2604.7132 0 160000 -2604.7136 -2604.7136 -58.713333 -71.034925 -24.206748 -80.898328 -2604.7136 0 160100 -2604.7136 -2604.7136 -13.950002 -1.8379506 -4.4621743 -35.54988 -2604.7136 0 160200 -2604.7136 -2604.7136 -1.5222053 -1.4039859 0.78969281 -3.9523229 -2604.7136 0 160300 -2604.7136 -2604.7136 -0.0066597155 0.67211639 -0.014127273 -0.67796826 -2604.7136 0 160400 -2604.7136 -2604.7136 -0.13200393 -1.3513615 -0.82123092 1.7765807 -2604.7136 0 160500 -2604.7136 -2604.7136 -0.043250137 -0.0025668216 -0.037792631 -0.089390959 -2604.7136 0 160600 -2604.7136 -2604.7136 -0.29981875 -0.0064447221 -0.38217148 -0.51084005 -2604.7136 0 160700 -2604.7136 -2604.7136 -0.037612601 -0.076966335 -0.011069348 -0.02480212 -2604.7136 0 160800 -2604.7136 -2604.7136 -0.059965723 -0.13407601 0.0094937915 -0.055314956 -2604.7136 0 160900 -2604.7136 -2604.7136 2.7451102e-05 2.1142309e-05 -6.4896752e-05 0.00012610775 -2604.7136 0 161000 -2604.7136 -2604.7136 1.0093377e-05 1.4468337e-05 7.2017478e-06 8.610046e-06 -2604.7136 0 161002 -2604.7136 -2604.7136 6.2936398e-08 -1.8326598e-07 -4.4231067e-08 4.1630624e-07 -2604.7136 0 Loop time of 4.14166 on 1 procs for 1207 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 = -2604.66002077 -2604.71356608 -2604.71356608 Force two-norm initial, final = 15.2433 8.12605e-10 Force max component initial, final = 13.1852 2.78105e-10 Final line search alpha, max atom move = 1 2.78105e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1382 | 3.1382 | 3.1382 | 0.0 | 75.77 Neigh | 0.42615 | 0.42615 | 0.42615 | 0.0 | 10.29 Comm | 0.10913 | 0.10913 | 0.10913 | 0.0 | 2.63 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.03 Other | | 0.4663 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 198 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 : 161002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161002 -2605.617 -2605.617 -6839.8354 6736.1618 -8340.31 -18915.358 -2605.617 0 161100 -2605.6668 -2605.6668 -238.61343 -496.49608 95.876601 -315.22083 -2605.6668 0 161200 -2605.667 -2605.667 8.3004667 40.693633 33.275289 -49.067523 -2605.667 0 161300 -2605.667 -2605.667 -8.0143564 5.5070614 -14.390066 -15.160065 -2605.667 0 161400 -2605.667 -2605.667 1.7578233 1.4092501 4.0616175 -0.19739783 -2605.667 0 161500 -2605.667 -2605.667 -3.3552267 -0.7362985 -4.5680901 -4.7612914 -2605.667 0 161600 -2605.667 -2605.667 -0.79899717 -0.1421358 -0.62655207 -1.6283036 -2605.667 0 161700 -2605.667 -2605.667 -0.41442651 -0.74341059 -0.1733635 -0.32650544 -2605.667 0 161800 -2605.667 -2605.667 0.026924898 0.034320017 0.021091973 0.025362705 -2605.667 0 161900 -2605.667 -2605.667 0.0006545295 0.00037584156 0.00026604747 0.0013216995 -2605.667 0 162000 -2605.667 -2605.667 -2.1901535e-06 -2.2574814e-06 -6.1309469e-07 -3.6998845e-06 -2605.667 0 162086 -2605.667 -2605.667 -1.0423535e-07 8.4223231e-08 -2.1399992e-07 -1.8292937e-07 -2605.667 0 Loop time of 3.82019 on 1 procs for 1084 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 = -2605.61695495 -2605.66700241 -2605.66700241 Force two-norm initial, final = 15.1865 2.26272e-10 Force max component initial, final = 12.632 1.42897e-10 Final line search alpha, max atom move = 1 1.42897e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7781 | 2.7781 | 2.7781 | 0.0 | 72.72 Neigh | 0.42153 | 0.42153 | 0.42153 | 0.0 | 11.03 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 3.00 Output | 0.014173 | 0.014173 | 0.014173 | 0.0 | 0.37 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.04 Other | | 0.4905 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 190 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 : 162086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162086 -2606.3685 -2606.3685 -5176.4163 7878.6368 -9022.5783 -14385.307 -2606.3685 0 162100 -2606.3934 -2606.3934 4235.7474 4315.2281 4091.4322 4300.582 -2606.3934 0 162200 -2606.3988 -2606.3988 52.046497 -75.020763 -193.91736 425.07761 -2606.3988 0 162300 -2606.3989 -2606.3989 0.52360566 19.761909 -1.0393464 -17.151746 -2606.3989 0 162400 -2606.3989 -2606.3989 -9.9595054 -17.964946 -14.668322 2.7547525 -2606.3989 0 162500 -2606.3989 -2606.3989 -1.5464815 -2.8943894 -1.636148 -0.10890703 -2606.3989 0 162600 -2606.3989 -2606.3989 -0.42711056 -0.58562284 -0.19309518 -0.50261367 -2606.3989 0 162700 -2606.3989 -2606.3989 0.43166231 0.18420012 0.62634509 0.48444172 -2606.3989 0 162800 -2606.3989 -2606.3989 0.013786328 0.11000375 -0.084129513 0.015484746 -2606.3989 0 162900 -2606.3989 -2606.3989 5.9618574e-05 8.98951e-05 4.3772007e-05 4.5188614e-05 -2606.3989 0 162992 -2606.3989 -2606.3989 3.1558608e-08 2.8375335e-07 -5.3859525e-07 3.4951772e-07 -2606.3989 0 Loop time of 3.09718 on 1 procs for 906 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 = -2606.36851446 -2606.39888784 -2606.39888784 Force two-norm initial, final = 12.969 7.53376e-10 Force max component initial, final = 9.60444 3.59596e-10 Final line search alpha, max atom move = 1 3.59596e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4166 | 2.4166 | 2.4166 | 0.0 | 78.02 Neigh | 0.29787 | 0.29787 | 0.29787 | 0.0 | 9.62 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 3.47 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.03 Other | | 0.2739 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 164 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 : 162992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162992 -2606.6731 -2606.6731 -1920.4161 8976.2978 -9021.9925 -5715.5535 -2606.6731 0 163000 -2606.6776 -2606.6776 -131.01969 -445.53407 -166.0978 218.57279 -2606.6776 0 163100 -2606.679 -2606.679 90.420095 203.85653 162.30998 -94.906224 -2606.679 0 163200 -2606.679 -2606.679 -21.201067 -14.437552 -21.069863 -28.095786 -2606.679 0 163300 -2606.679 -2606.679 1.7519761 6.1393432 -2.2364889 1.3530741 -2606.679 0 163400 -2606.679 -2606.679 -0.014846059 -0.021071592 -0.0063323728 -0.017134212 -2606.679 0 163500 -2606.679 -2606.679 -0.00096450946 -0.00098362432 -0.00044101505 -0.001468889 -2606.679 0 163600 -2606.679 -2606.679 -1.7796705e-06 1.7885003e-06 -5.2986325e-06 -1.8288792e-06 -2606.679 0 163643 -2606.679 -2606.679 -7.8718888e-08 -1.5216878e-07 1.8036362e-08 -1.0202425e-07 -2606.679 0 Loop time of 2.29358 on 1 procs for 651 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 = -2606.67307037 -2606.67901998 -2606.67901998 Force two-norm initial, final = 9.41544 1.40795e-10 Force max component initial, final = 6.02252 1.01547e-10 Final line search alpha, max atom move = 1 1.01547e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6426 | 1.6426 | 1.6426 | 0.0 | 71.62 Neigh | 0.2746 | 0.2746 | 0.2746 | 0.0 | 11.97 Comm | 0.14127 | 0.14127 | 0.14127 | 0.0 | 6.16 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.04 Other | | 0.2341 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 116 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 : 163643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163643 -2606.3012 -2606.3012 2833.3212 9375.4612 -8277.0988 7401.6012 -2606.3012 0 163700 -2606.3094 -2606.3094 53.711516 -26.515699 90.476065 97.174183 -2606.3094 0 163800 -2606.3096 -2606.3096 -13.642615 -11.442425 -17.880638 -11.604782 -2606.3096 0 163900 -2606.3096 -2606.3096 -4.5520345 -11.121596 1.8085788 -4.3430868 -2606.3096 0 163975 -2606.3096 -2606.3096 0.8550207 1.3337415 0.84379033 0.38753028 -2606.3096 0 Loop time of 1.36941 on 1 procs for 332 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 = -2606.3011838 -2606.30957722 -2606.30957722 Force two-norm initial, final = 9.86488 0.00123412 Force max component initial, final = 6.25807 0.000890174 Final line search alpha, max atom move = 1 0.000890174 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96861 | 0.96861 | 0.96861 | 0.0 | 70.73 Neigh | 0.2852 | 0.2852 | 0.2852 | 0.0 | 20.83 Comm | 0.029771 | 0.029771 | 0.029771 | 0.0 | 2.17 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.03 Other | | 0.08534 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 138 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 : 163975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163975 -2605.1683 -2605.1683 8531.804 8981.8846 -6698.1423 23311.67 -2605.1683 0 164000 -2605.2287 -2605.2287 1045.7733 2621.1952 2776.367 -2260.2423 -2605.2287 0 164100 -2605.2357 -2605.2357 -148.06949 25.923506 -91.39896 -378.73302 -2605.2357 0 164200 -2605.2359 -2605.2359 15.663202 1.5769959 25.433603 19.979007 -2605.2359 0 164300 -2605.2359 -2605.2359 1.3411301 -6.7667822 20.550922 -9.7607499 -2605.2359 0 164400 -2605.2359 -2605.2359 -2.7087763 -7.8025954 -1.6765962 1.3528627 -2605.2359 0 164476 -2605.2359 -2605.2359 1.4301683 1.6610046 1.8690386 0.76046178 -2605.2359 0 Loop time of 2.03204 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 = -2605.16834808 -2605.23588324 -2605.23588324 Force two-norm initial, final = 18.1426 0.00193048 Force max component initial, final = 15.5618 0.00124823 Final line search alpha, max atom move = 1 0.00124823 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3582 | 1.3582 | 1.3582 | 0.0 | 66.84 Neigh | 0.45691 | 0.45691 | 0.45691 | 0.0 | 22.49 Comm | 0.072937 | 0.072937 | 0.072937 | 0.0 | 3.59 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.03 Other | | 0.1433 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 190 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 : 164476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164476 -2603.4235 -2603.4235 13372.01 7523.8881 -4781.5737 37373.715 -2603.4235 0 164500 -2603.5734 -2603.5734 2703.8524 1322.2087 1518.631 5270.7177 -2603.5734 0 164600 -2603.5876 -2603.5876 1315.5089 1503.6291 308.2208 2134.6767 -2603.5876 0 164700 -2603.5882 -2603.5882 6.2535927 -11.392336 -4.4615611 34.614675 -2603.5882 0 164800 -2603.5882 -2603.5882 7.9611165 12.428598 3.3483531 8.1063985 -2603.5882 0 164900 -2603.5882 -2603.5882 -7.3944013 -2.7771229 -6.7358534 -12.670228 -2603.5882 0 165000 -2603.5882 -2603.5882 -0.40052077 -0.35654588 -0.53214007 -0.31287638 -2603.5882 0 165100 -2603.5882 -2603.5882 -3.4816296e-05 0.0023103802 -0.0037652417 0.0013504126 -2603.5882 0 165200 -2603.5882 -2603.5882 -1.3445931e-05 -1.2076155e-05 -1.4841028e-05 -1.342061e-05 -2603.5882 0 165205 -2603.5882 -2603.5882 3.0013084e-07 -2.2129495e-06 -1.8581959e-06 4.9715379e-06 -2603.5882 0 Loop time of 2.74257 on 1 procs for 729 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 = -2603.42353425 -2603.58823817 -2603.58823817 Force two-norm initial, final = 27.1777 7.35414e-09 Force max component initial, final = 24.9558 3.31933e-09 Final line search alpha, max atom move = 1 3.31933e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8539 | 1.8539 | 1.8539 | 0.0 | 67.60 Neigh | 0.55572 | 0.55572 | 0.55572 | 0.0 | 20.26 Comm | 0.086667 | 0.086667 | 0.086667 | 0.0 | 3.16 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.03 Other | | 0.2452 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 209 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 : 165205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165205 -2601.3551 -2601.3551 16746.872 5465.2795 -2972.3408 47747.678 -2601.3551 0 165300 -2601.6038 -2601.6038 1148.6266 578.52507 1889.3614 977.99323 -2601.6038 0 165400 -2601.6062 -2601.6062 -99.445548 -185.87109 -82.092674 -30.372878 -2601.6062 0 165500 -2601.6062 -2601.6062 5.2439731 8.8534231 1.8645102 5.0139861 -2601.6062 0 165600 -2601.6062 -2601.6062 0.16307113 -0.32902948 0.8560005 -0.037757626 -2601.6062 0 165700 -2601.6062 -2601.6062 -0.017316526 0.0013872129 -0.00014575068 -0.053191039 -2601.6062 0 165800 -2601.6062 -2601.6062 -0.00012703999 0.00099756591 -0.00032542353 -0.0010532623 -2601.6062 0 165900 -2601.6062 -2601.6062 -6.1815414e-07 4.2798039e-06 2.5222871e-06 -8.6565534e-06 -2601.6062 0 166000 -2601.6062 -2601.6062 -6.6450051e-08 6.5204621e-07 -2.2848448e-07 -6.2291188e-07 -2601.6062 0 166078 -2601.6062 -2601.6062 -1.1783996e-07 -2.1776e-07 -4.8603263e-09 -1.3089956e-07 -2601.6062 0 Loop time of 3.16976 on 1 procs for 873 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 = -2601.35510666 -2601.60622716 -2601.60622716 Force two-norm initial, final = 34.0641 1.74229e-10 Force max component initial, final = 31.8963 1.45559e-10 Final line search alpha, max atom move = 1 1.45559e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3135 | 2.3135 | 2.3135 | 0.0 | 72.99 Neigh | 0.43992 | 0.43992 | 0.43992 | 0.0 | 13.88 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 3.48 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.03 Other | | 0.3048 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 210 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 : 166078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166078 -2599.2343 -2599.2343 17719.728 2998.8731 -1653.6794 51813.99 -2599.2343 0 166100 -2599.4968 -2599.4968 2173.2251 1658.7039 501.63085 4359.3406 -2599.4968 0 166200 -2599.5217 -2599.5217 116.92614 301.68494 -70.179047 119.27252 -2599.5217 0 166300 -2599.5225 -2599.5225 -113.48482 -103.47996 -100.87239 -136.10212 -2599.5225 0 166400 -2599.5226 -2599.5226 51.68195 75.441371 -21.745151 101.34963 -2599.5226 0 166500 -2599.5226 -2599.5226 -0.0044060661 -7.4234196 3.0449005 4.3653009 -2599.5226 0 166600 -2599.5226 -2599.5226 -1.1369067 0.50676255 -0.99254165 -2.9249411 -2599.5226 0 166700 -2599.5226 -2599.5226 -0.0060444677 -0.021232039 0.010553682 -0.0074550456 -2599.5226 0 166800 -2599.5226 -2599.5226 6.7433631e-05 0.00066296531 -9.1488921e-05 -0.0003691755 -2599.5226 0 166900 -2599.5226 -2599.5226 -2.7629198e-08 -7.5360697e-07 -2.0519312e-06 2.7226505e-06 -2599.5226 0 166993 -2599.5226 -2599.5226 -1.1292559e-07 -1.3510348e-07 -2.1418263e-07 1.0509339e-08 -2599.5226 0 Loop time of 3.36496 on 1 procs for 915 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 = -2599.23428756 -2599.52257987 -2599.52257987 Force two-norm initial, final = 36.7489 1.7991e-10 Force max component initial, final = 34.6313 1.43236e-10 Final line search alpha, max atom move = 1 1.43236e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.56 | 2.56 | 2.56 | 0.0 | 76.08 Neigh | 0.37914 | 0.37914 | 0.37914 | 0.0 | 11.27 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 4.31 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.03 Other | | 0.2795 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 209 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 : 166993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166993 -2597.2246 -2597.2246 17218.211 737.5344 -746.62309 51663.723 -2597.2246 0 167000 -2597.4191 -2597.4191 6818.251 4496.0366 3911.657 12047.059 -2597.4191 0 167100 -2597.5043 -2597.5043 -1485.3028 -1395.1848 -674.13417 -2386.5894 -2597.5043 0 167200 -2597.5058 -2597.5058 -291.6206 -487.9982 -92.067039 -294.79655 -2597.5058 0 167300 -2597.5058 -2597.5058 1.8266856 58.645114 -69.285976 16.120919 -2597.5058 0 167400 -2597.5058 -2597.5058 -3.3940634 -0.52122969 -3.7271543 -5.9338061 -2597.5058 0 167500 -2597.5058 -2597.5058 -3.9220833 0.30066773 -6.7284778 -5.3384397 -2597.5058 0 167600 -2597.5058 -2597.5058 0.30789597 0.64753631 -1.0735073 1.3496589 -2597.5058 0 167639 -2597.5058 -2597.5058 -0.15055532 -0.59108233 0.133059 0.0063573765 -2597.5058 0 Loop time of 2.53293 on 1 procs for 646 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 = -2597.22460294 -2597.50581069 -2597.50581069 Force two-norm initial, final = 36.5438 0.000419913 Force max component initial, final = 34.5515 0.000395589 Final line search alpha, max atom move = 1 0.000395589 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5156 | 1.5156 | 1.5156 | 0.0 | 59.84 Neigh | 0.59588 | 0.59588 | 0.59588 | 0.0 | 23.53 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 3.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.03 Other | | 0.3203 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 234 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 : 167639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167639 -2595.407 -2595.407 16083.759 -407.3183 -204.00082 48862.595 -2595.407 0 167700 -2595.6487 -2595.6487 1229.6149 1511.9685 1675.8116 501.06474 -2595.6487 0 167800 -2595.6541 -2595.6541 7.2912603 -5.2610336 12.524701 14.610113 -2595.6541 0 167900 -2595.6541 -2595.6541 -26.314503 -37.141124 16.245602 -58.047988 -2595.6541 0 168000 -2595.6541 -2595.6541 12.297107 19.755543 4.6862471 12.449531 -2595.6541 0 168100 -2595.6541 -2595.6541 1.214376 1.3309024 0.48203017 1.8301953 -2595.6541 0 168200 -2595.6541 -2595.6541 -0.78831644 -1.8777217 -1.06634 0.57911241 -2595.6541 0 168300 -2595.6541 -2595.6541 -0.13614531 -0.36004511 -0.0011091054 -0.047281723 -2595.6541 0 168400 -2595.6541 -2595.6541 0.0012124182 0.0023058164 0.0026473185 -0.0013158804 -2595.6541 0 168500 -2595.6541 -2595.6541 2.7593727e-05 4.1899461e-05 3.4142167e-05 6.7395542e-06 -2595.6541 0 168522 -2595.6541 -2595.6541 3.1026805e-07 2.3525981e-06 1.123917e-06 -2.545711e-06 -2595.6541 0 Loop time of 3.20935 on 1 procs for 883 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 = -2595.40695609 -2595.65410232 -2595.65410232 Force two-norm initial, final = 34.508 5.09558e-09 Force max component initial, final = 32.698 1.70348e-09 Final line search alpha, max atom move = 1 1.70348e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4722 | 2.4722 | 2.4722 | 0.0 | 77.03 Neigh | 0.43279 | 0.43279 | 0.43279 | 0.0 | 13.49 Comm | 0.13524 | 0.13524 | 0.13524 | 0.0 | 4.21 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.04 Other | | 0.1678 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 168522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168522 -2593.81 -2593.81 14351.183 -1326.6858 32.125638 44348.11 -2593.81 0 168600 -2594.0104 -2594.0104 -322.418 358.94566 -267.37272 -1058.8269 -2594.0104 0 168700 -2594.0124 -2594.0124 3.4490997 -41.780043 21.543633 30.583709 -2594.0124 0 168800 -2594.0124 -2594.0124 10.470992 -7.2433644 30.226639 8.4297009 -2594.0124 0 168900 -2594.0124 -2594.0124 -40.518502 -26.414615 -49.644362 -45.496528 -2594.0124 0 169000 -2594.0124 -2594.0124 2.2678 -0.84269147 4.8278097 2.8182817 -2594.0124 0 169100 -2594.0124 -2594.0124 0.81281658 2.2776065 0.7880936 -0.62725033 -2594.0124 0 169200 -2594.0124 -2594.0124 1.0246697 1.4573351 -0.18989751 1.8065716 -2594.0124 0 169300 -2594.0124 -2594.0124 0.01452452 0.012434375 0.015727017 0.015412168 -2594.0124 0 169400 -2594.0124 -2594.0124 0.0014309074 0.0019639716 0.0015233379 0.0008054128 -2594.0124 0 169469 -2594.0124 -2594.0124 -1.0601275e-05 -1.4639723e-05 8.3508221e-06 -2.5514924e-05 -2594.0124 0 Loop time of 3.59409 on 1 procs for 947 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 = -2593.8099645 -2594.01243033 -2594.01243033 Force two-norm initial, final = 31.2888 2.5691e-08 Force max component initial, final = 29.6943 1.70838e-08 Final line search alpha, max atom move = 1 1.70838e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4866 | 2.4866 | 2.4866 | 0.0 | 69.18 Neigh | 0.6253 | 0.6253 | 0.6253 | 0.0 | 17.40 Comm | 0.14262 | 0.14262 | 0.14262 | 0.0 | 3.97 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.016867 | 0.016867 | 0.016867 | 0.0 | 0.47 Other | | 0.3225 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 300 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 : 169469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169469 -2592.4436 -2592.4436 12448.643 -1678.7685 232.35611 38792.341 -2592.4436 0 169500 -2592.5884 -2592.5884 -616.27025 -688.19529 -785.83666 -374.77881 -2592.5884 0 169600 -2592.5985 -2592.5985 -292.8674 -127.50558 -821.41572 70.319106 -2592.5985 0 169700 -2592.5989 -2592.5989 -12.366903 -29.021556 14.688308 -22.767462 -2592.5989 0 169800 -2592.5989 -2592.5989 -6.275181 -23.212076 8.6409671 -4.2544344 -2592.5989 0 169900 -2592.5989 -2592.5989 0.60095496 -0.37236638 0.81792561 1.3573057 -2592.5989 0 170000 -2592.5989 -2592.5989 0.00032359683 -0.0099895302 -0.009008237 0.019968558 -2592.5989 0 170100 -2592.5989 -2592.5989 0.00027922051 -5.7804632e-05 0.0011329006 -0.00023743449 -2592.5989 0 170145 -2592.5989 -2592.5989 -0.00053460365 0.00066925497 -0.0033253051 0.0010522392 -2592.5989 0 Loop time of 2.44043 on 1 procs for 676 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 = -2592.44359759 -2592.59887189 -2592.59887189 Force two-norm initial, final = 27.361 2.3924e-06 Force max component initial, final = 25.9886 2.22874e-06 Final line search alpha, max atom move = 1 2.22874e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7318 | 1.7318 | 1.7318 | 0.0 | 70.96 Neigh | 0.36513 | 0.36513 | 0.36513 | 0.0 | 14.96 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 4.34 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.03 Other | | 0.2366 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 213 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 : 170145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170145 -2591.2971 -2591.2971 10253.144 -2147.6241 150.02409 32757.031 -2591.2971 0 170200 -2591.4064 -2591.4064 693.09264 -270.1217 2015.2536 334.14597 -2591.4064 0 170300 -2591.4095 -2591.4095 -487.70721 -403.36823 -858.84486 -200.90855 -2591.4095 0 170400 -2591.4096 -2591.4096 -21.286121 -86.851079 34.684071 -11.691354 -2591.4096 0 170500 -2591.4096 -2591.4096 -6.6020238 -6.0753305 -7.9725495 -5.7581913 -2591.4096 0 170600 -2591.4096 -2591.4096 -3.9108452 2.3223555 -8.9265697 -5.1283213 -2591.4096 0 170700 -2591.4096 -2591.4096 0.036417205 0.085267345 0.069535219 -0.045550948 -2591.4096 0 170800 -2591.4096 -2591.4096 -0.001646263 0.0036733838 -0.0029506887 -0.005661484 -2591.4096 0 170900 -2591.4096 -2591.4096 9.8379508e-05 -4.6288703e-05 -4.0085532e-05 0.00038151276 -2591.4096 0 170941 -2591.4096 -2591.4096 -3.0465215e-07 -2.125763e-08 -1.453274e-07 -7.4737142e-07 -2591.4096 0 Loop time of 2.91916 on 1 procs for 796 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 = -2591.29711684 -2591.40959445 -2591.40959445 Force two-norm initial, final = 23.1245 6.47283e-10 Force max component initial, final = 21.9561 5.00941e-10 Final line search alpha, max atom move = 1 5.00941e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0187 | 2.0187 | 2.0187 | 0.0 | 69.15 Neigh | 0.43978 | 0.43978 | 0.43978 | 0.0 | 15.07 Comm | 0.15622 | 0.15622 | 0.15622 | 0.0 | 5.35 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.03 Other | | 0.3033 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 170941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170941 -2590.3605 -2590.3605 8367.7444 -2035.4377 191.06761 26947.603 -2590.3605 0 171000 -2590.4352 -2590.4352 482.23457 -72.488846 996.11808 523.07447 -2590.4352 0 171100 -2590.4374 -2590.4374 -28.837096 50.16162 -83.744195 -52.928713 -2590.4374 0 171200 -2590.4374 -2590.4374 31.542008 91.314262 -22.114858 25.426622 -2590.4374 0 171300 -2590.4374 -2590.4374 -7.9288801 -4.6841964 -12.093554 -7.0088899 -2590.4374 0 171400 -2590.4374 -2590.4374 -1.1554816 -0.96728854 -0.80289685 -1.6962594 -2590.4374 0 171500 -2590.4374 -2590.4374 -0.7750116 -1.2997965 0.081705315 -1.1069436 -2590.4374 0 171563 -2590.4374 -2590.4374 0.032682165 0.056817959 0.11984108 -0.078612542 -2590.4374 0 Loop time of 2.41112 on 1 procs for 622 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 = -2590.36048079 -2590.43740486 -2590.43740486 Force two-norm initial, final = 19.0258 0.000164796 Force max component initial, final = 18.0699 8.0386e-05 Final line search alpha, max atom move = 1 8.0386e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 64.68 Neigh | 0.43742 | 0.43742 | 0.43742 | 0.0 | 18.14 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 4.19 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.03 Other | | 0.3123 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 186 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 : 171563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171563 -2589.6225 -2589.6225 6574.4648 -1810.8601 225.55272 21308.702 -2589.6225 0 171600 -2589.6673 -2589.6673 -561.53459 -500.93296 -258.69347 -924.97735 -2589.6673 0 171700 -2589.671 -2589.671 49.691504 146.31194 156.48637 -153.7238 -2589.671 0 171800 -2589.6711 -2589.6711 -111.61141 -30.155333 -179.42398 -125.25492 -2589.6711 0 171900 -2589.6711 -2589.6711 7.1524793 4.1297869 5.8172474 11.510404 -2589.6711 0 172000 -2589.6711 -2589.6711 4.4911806 8.3322879 22.092752 -16.951498 -2589.6711 0 172100 -2589.6711 -2589.6711 0.32780828 -1.2283799 -0.17579331 2.3875981 -2589.6711 0 172200 -2589.6711 -2589.6711 -0.0010110013 -0.015933372 -0.0030350309 0.015935399 -2589.6711 0 172300 -2589.6711 -2589.6711 -9.8701547e-05 -0.00010021619 -9.8003721e-05 -9.788473e-05 -2589.6711 0 172309 -2589.6711 -2589.6711 0.00012450247 0.00026818659 -0.00047117413 0.00057649495 -2589.6711 0 Loop time of 2.73772 on 1 procs for 746 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 = -2589.62246599 -2589.67113024 -2589.67113024 Force two-norm initial, final = 15.0473 5.5334e-07 Force max component initial, final = 14.2938 3.86712e-07 Final line search alpha, max atom move = 1 3.86712e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8799 | 1.8799 | 1.8799 | 0.0 | 68.67 Neigh | 0.4028 | 0.4028 | 0.4028 | 0.0 | 14.71 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 4.91 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.03 Other | | 0.3193 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 185 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 : 172309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172309 -2589.0742 -2589.0742 4840.5821 -1386.1878 183.9937 15723.94 -2589.0742 0 172400 -2589.1011 -2589.1011 -495.45645 -2304.8889 -63.90621 882.42576 -2589.1011 0 172500 -2589.1014 -2589.1014 33.105651 -14.581934 65.113154 48.785732 -2589.1014 0 172600 -2589.1014 -2589.1014 -2.6227839 -11.31444 13.549023 -10.102934 -2589.1014 0 172700 -2589.1014 -2589.1014 0.82105389 0.73715865 0.56717813 1.1588249 -2589.1014 0 172800 -2589.1014 -2589.1014 0.041957723 -0.0071447138 0.034221298 0.098796584 -2589.1014 0 172900 -2589.1014 -2589.1014 0.086350586 0.12607436 0.074142305 0.058835089 -2589.1014 0 172969 -2589.1014 -2589.1014 -0.026899683 -0.011791275 -0.033908448 -0.034999328 -2589.1014 0 Loop time of 2.28776 on 1 procs for 660 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 = -2589.07420927 -2589.10142072 -2589.10142072 Force two-norm initial, final = 11.1091 4.32784e-05 Force max component initial, final = 10.5506 2.34843e-05 Final line search alpha, max atom move = 1 2.34843e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7436 | 1.7436 | 1.7436 | 0.0 | 76.21 Neigh | 0.26791 | 0.26791 | 0.26791 | 0.0 | 11.71 Comm | 0.047453 | 0.047453 | 0.047453 | 0.0 | 2.07 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.03 Other | | 0.2279 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 136 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 : 172969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172969 -2588.708 -2588.708 3160.7069 -1086.7713 52.810697 10516.081 -2588.708 0 173000 -2588.7192 -2588.7192 6.5086927 704.28747 -921.5574 236.79602 -2588.7192 0 173100 -2588.7202 -2588.7202 26.131723 131.84008 -34.737792 -18.707122 -2588.7202 0 173200 -2588.7202 -2588.7202 -19.40585 -34.914 8.1630967 -31.466646 -2588.7202 0 173300 -2588.7202 -2588.7202 -10.406452 -7.5373952 -15.043351 -8.6386092 -2588.7202 0 173390 -2588.7202 -2588.7202 0.10688786 0.030640074 0.30624896 -0.016225464 -2588.7202 0 Loop time of 1.53643 on 1 procs for 421 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 = -2588.7079757 -2588.72021939 -2588.72021939 Force two-norm initial, final = 7.43409 0.000327939 Force max component initial, final = 7.05774 0.000205562 Final line search alpha, max atom move = 1 0.000205562 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.136 | 1.136 | 1.136 | 0.0 | 73.94 Neigh | 0.28175 | 0.28175 | 0.28175 | 0.0 | 18.34 Comm | 0.04856 | 0.04856 | 0.04856 | 0.0 | 3.16 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.03 Other | | 0.0695 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 120 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 : 173390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173390 -2588.5179 -2588.5179 1649.9877 -399.32024 -21.025809 5370.3091 -2588.5179 0 173400 -2588.5206 -2588.5206 483.0311 898.90076 -289.57933 839.77187 -2588.5206 0 173500 -2588.5212 -2588.5212 421.4128 578.26795 414.04206 271.9284 -2588.5212 0 173600 -2588.5213 -2588.5213 9.7169511 6.2336804 5.6899584 17.227215 -2588.5213 0 173700 -2588.5213 -2588.5213 -1.922453 -2.780551 4.4956055 -7.4824136 -2588.5213 0 173800 -2588.5213 -2588.5213 -0.88565309 -0.94309016 1.352022 -3.0658911 -2588.5213 0 173900 -2588.5213 -2588.5213 -0.070779339 -0.063006258 -0.042632926 -0.10669883 -2588.5213 0 174000 -2588.5213 -2588.5213 -0.068374445 -0.19830327 0.082174831 -0.088994901 -2588.5213 0 174100 -2588.5213 -2588.5213 0.044553645 0.04583267 0.044848788 0.042979476 -2588.5213 0 174200 -2588.5213 -2588.5213 -0.0004573147 -0.0090437854 0.012743139 -0.0050712978 -2588.5213 0 174300 -2588.5213 -2588.5213 -7.9726859e-06 1.8483557e-06 -3.9174186e-06 -2.1848995e-05 -2588.5213 0 174400 -2588.5213 -2588.5213 -2.9689172e-07 -2.2185593e-07 -5.9150114e-07 -7.7318089e-08 -2588.5213 0 174431 -2588.5213 -2588.5213 2.7949926e-07 -1.3211855e-07 3.4616258e-07 6.2445374e-07 -2588.5213 0 Loop time of 3.46084 on 1 procs for 1041 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 = -2588.51793557 -2588.52125285 -2588.52125285 Force two-norm initial, final = 3.79172 5.1138e-10 Force max component initial, final = 3.60474 4.19157e-10 Final line search alpha, max atom move = 1 4.19157e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6923 | 2.6923 | 2.6923 | 0.0 | 77.79 Neigh | 0.28132 | 0.28132 | 0.28132 | 0.0 | 8.13 Comm | 0.175 | 0.175 | 0.175 | 0.0 | 5.06 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.04 Other | | 0.3106 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174431 -2588.5024 -2588.5024 255.56482 132.03755 54.35223 580.30468 -2588.5024 0 174500 -2588.5025 -2588.5025 -54.791615 -58.602125 -21.216124 -84.556597 -2588.5025 0 174600 -2588.5025 -2588.5025 0.11229448 -0.053589343 -0.86335365 1.2538264 -2588.5025 0 174700 -2588.5025 -2588.5025 1.5686744 1.0148494 2.499341 1.1918327 -2588.5025 0 174800 -2588.5025 -2588.5025 -0.0052796101 0.0088338707 0.0093126315 -0.033985332 -2588.5025 0 174900 -2588.5025 -2588.5025 -0.0001762524 2.9443665e-05 -0.00021666183 -0.00034153905 -2588.5025 0 175000 -2588.5025 -2588.5025 -6.8680452e-05 -3.526597e-05 -0.00011365071 -5.7124675e-05 -2588.5025 0 175034 -2588.5025 -2588.5025 -2.3526802e-06 -2.1378198e-06 -7.467204e-07 -4.1735004e-06 -2588.5025 0 Loop time of 1.95666 on 1 procs for 603 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 = -2588.50242774 -2588.50246396 -2588.50246396 Force two-norm initial, final = 0.417383 3.31049e-09 Force max component initial, final = 0.389551 2.80163e-09 Final line search alpha, max atom move = 1 2.80163e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5338 | 1.5338 | 1.5338 | 0.0 | 78.39 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 6.26 Comm | 0.093124 | 0.093124 | 0.093124 | 0.0 | 4.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.04 Other | | 0.2064 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62588 ave 62588 max 62588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62588 Ave neighs/atom = 539.552 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175034 -2588.6608 -2588.6608 -1253.0337 343.64103 33.966063 -4136.7081 -2588.6608 0 175100 -2588.6628 -2588.6628 20.872704 53.337721 204.9187 -195.63831 -2588.6628 0 175200 -2588.6628 -2588.6628 -2.6929805 24.681713 -9.5855277 -23.175127 -2588.6628 0 175300 -2588.6628 -2588.6628 6.0362728 -0.62818812 8.2116686 10.525338 -2588.6628 0 175400 -2588.6628 -2588.6628 -0.47284157 -0.77467501 -0.76330736 0.11945767 -2588.6628 0 175500 -2588.6628 -2588.6628 -0.22840792 -0.26113952 -0.082453712 -0.34163053 -2588.6628 0 175600 -2588.6628 -2588.6628 -0.094297193 -0.098377963 -0.078428316 -0.1060853 -2588.6628 0 175700 -2588.6628 -2588.6628 -0.059262257 -0.11109928 -0.037760756 -0.028926734 -2588.6628 0 175800 -2588.6628 -2588.6628 0.00046505037 0.0019267034 0.0015314027 -0.002062955 -2588.6628 0 175900 -2588.6628 -2588.6628 6.3702776e-07 -3.1835735e-07 1.9734467e-06 2.5599398e-07 -2588.6628 0 176000 -2588.6628 -2588.6628 -2.8565601e-07 1.7595707e-07 -8.1351633e-07 -2.1940877e-07 -2588.6628 0 176039 -2588.6628 -2588.6628 1.3985443e-08 2.132856e-08 -1.673293e-08 3.73607e-08 -2588.6628 0 Loop time of 3.33236 on 1 procs for 1005 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 = -2588.66076163 -2588.66283409 -2588.66283409 Force two-norm initial, final = 2.92544 5.20141e-11 Force max component initial, final = 2.77695 2.508e-11 Final line search alpha, max atom move = 1 2.508e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5865 | 2.5865 | 2.5865 | 0.0 | 77.62 Neigh | 0.29948 | 0.29948 | 0.29948 | 0.0 | 8.99 Comm | 0.17221 | 0.17221 | 0.17221 | 0.0 | 5.17 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.04 Other | | 0.2727 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62676 ave 62676 max 62676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62676 Ave neighs/atom = 540.31 Neighbor list builds = 138 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 : 176039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176039 -2588.9943 -2588.9943 -2732.2281 866.74372 -110.55988 -8952.8682 -2588.9943 0 176100 -2589.0036 -2589.0036 -67.450004 -41.367032 20.753034 -181.73601 -2589.0036 0 176200 -2589.0038 -2589.0038 2.1424677 5.9687323 4.8656688 -4.406998 -2589.0038 0 176300 -2589.0038 -2589.0038 2.1980991 -21.314047 2.2901505 25.618194 -2589.0038 0 176400 -2589.0038 -2589.0038 -0.56157476 -2.2018209 -0.03934498 0.55644164 -2589.0038 0 176500 -2589.0038 -2589.0038 -0.81531809 -1.5517739 0.088640439 -0.98282083 -2589.0038 0 176600 -2589.0038 -2589.0038 -0.17017118 -0.13845281 -0.43594192 0.06388118 -2589.0038 0 176700 -2589.0038 -2589.0038 -0.17303091 -0.058893165 -0.20049356 -0.25970601 -2589.0038 0 176800 -2589.0038 -2589.0038 0.0019580599 -0.0093469526 0.029308752 -0.014087619 -2589.0038 0 176900 -2589.0038 -2589.0038 0.0013249432 -0.00069067758 0.0031171547 0.0015483524 -2589.0038 0 176914 -2589.0038 -2589.0038 1.8729011e-05 2.6204061e-05 1.1756466e-05 1.8226506e-05 -2589.0038 0 Loop time of 2.99554 on 1 procs for 875 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 = -2588.99427578 -2589.00377423 -2589.00377423 Force two-norm initial, final = 6.32266 1.59351e-07 Force max component initial, final = 6.00965 3.90198e-08 Final line search alpha, max atom move = 1 3.90198e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2011 | 2.2011 | 2.2011 | 0.0 | 73.48 Neigh | 0.33434 | 0.33434 | 0.33434 | 0.0 | 11.16 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 5.05 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.04 Other | | 0.3074 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 124 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 : 176914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176914 -2589.5081 -2589.5081 -4231.0375 1046.406 -169.75725 -13569.761 -2589.5081 0 177000 -2589.5301 -2589.5301 123.35699 -417.95508 -98.769678 886.79574 -2589.5301 0 177100 -2589.5304 -2589.5304 -6.565569 -25.722711 -12.015107 18.041111 -2589.5304 0 177200 -2589.5305 -2589.5305 -7.0342803 2.7676154 -3.586834 -20.283622 -2589.5305 0 177300 -2589.5305 -2589.5305 -1.8616314 -7.2222122 -3.102881 4.7401991 -2589.5305 0 177372 -2589.5305 -2589.5305 1.4247456 2.007004 0.72258177 1.5446511 -2589.5305 0 Loop time of 1.83996 on 1 procs for 458 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 = -2589.50814902 -2589.53045438 -2589.53045438 Force two-norm initial, final = 9.57007 0.00190847 Force max component initial, final = 9.10755 0.00134673 Final line search alpha, max atom move = 1 0.00134673 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 65.15 Neigh | 0.42592 | 0.42592 | 0.42592 | 0.0 | 23.15 Comm | 0.07166 | 0.07166 | 0.07166 | 0.0 | 3.89 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.03 Other | | 0.143 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 178 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 : 177372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177372 -2590.2113 -2590.2113 -5480.9631 1585.102 -107.49851 -17920.493 -2590.2113 0 177400 -2590.2481 -2590.2481 80.954579 903.73787 -343.19022 -317.68392 -2590.2481 0 177500 -2590.2514 -2590.2514 -18.625076 362.12442 -37.167921 -380.83173 -2590.2514 0 177600 -2590.2515 -2590.2515 5.1775567 7.0672771 3.6572324 4.8081604 -2590.2515 0 177700 -2590.2515 -2590.2515 1.1475171 5.6667493 2.4832276 -4.7074255 -2590.2515 0 177800 -2590.2515 -2590.2515 -0.25986163 0.25332308 -0.31991663 -0.71299133 -2590.2515 0 177900 -2590.2515 -2590.2515 -0.19162205 -0.040303461 -0.13814144 -0.39642126 -2590.2515 0 178000 -2590.2515 -2590.2515 -0.010330837 -0.03091448 -0.00037145554 0.00029342395 -2590.2515 0 178100 -2590.2515 -2590.2515 -0.0031310696 -0.0030777731 -0.0032892984 -0.0030261374 -2590.2515 0 178200 -2590.2515 -2590.2515 -1.1916226e-07 -4.9155253e-08 -1.20769e-07 -1.8756252e-07 -2590.2515 0 178264 -2590.2515 -2590.2515 3.9997151e-08 3.4993674e-08 5.9623616e-08 2.5374164e-08 -2590.2515 0 Loop time of 3.13417 on 1 procs for 892 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 = -2590.21132261 -2590.25146404 -2590.25146404 Force two-norm initial, final = 12.6612 1.00378e-10 Force max component initial, final = 12.0251 3.99992e-11 Final line search alpha, max atom move = 1 3.99992e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3851 | 2.3851 | 2.3851 | 0.0 | 76.10 Neigh | 0.32217 | 0.32217 | 0.32217 | 0.0 | 10.28 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 3.65 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.03 Other | | 0.3111 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 188 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 : 178264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178264 -2591.1125 -2591.1125 -7051.1879 1599.4413 -263.72024 -22489.285 -2591.1125 0 178300 -2591.1717 -2591.1717 -548.6247 374.41323 -743.21775 -1277.0696 -2591.1717 0 178400 -2591.1764 -2591.1764 132.05411 271.56975 -71.68517 196.27775 -2591.1764 0 178500 -2591.1766 -2591.1766 0.8143079 16.67576 61.651514 -75.884351 -2591.1766 0 178600 -2591.1766 -2591.1766 5.9903051 7.2411737 10.695597 0.03414505 -2591.1766 0 178700 -2591.1766 -2591.1766 0.32029927 -0.33750516 0.9433403 0.35506268 -2591.1766 0 178800 -2591.1766 -2591.1766 0.40884052 0.63936263 0.33042376 0.25673519 -2591.1766 0 178900 -2591.1766 -2591.1766 0.1066571 -0.18361937 0.0024330936 0.50115756 -2591.1766 0 179000 -2591.1766 -2591.1766 0.019751727 0.020344862 0.0099359751 0.028974343 -2591.1766 0 179100 -2591.1766 -2591.1766 -0.00099588929 -0.027866584 0.016947772 0.0079311443 -2591.1766 0 179137 -2591.1766 -2591.1766 6.1388202e-05 -0.00011219398 -0.0010862847 0.0013826433 -2591.1766 0 Loop time of 3.09175 on 1 procs for 873 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 = -2591.11247776 -2591.1765961 -2591.1765961 Force two-norm initial, final = 15.8675 1.21055e-06 Force max component initial, final = 15.0868 9.27534e-07 Final line search alpha, max atom move = 1 9.27534e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.226 | 2.226 | 2.226 | 0.0 | 72.00 Neigh | 0.46524 | 0.46524 | 0.46524 | 0.0 | 15.05 Comm | 0.12107 | 0.12107 | 0.12107 | 0.0 | 3.92 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.03 Other | | 0.2781 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 202 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 : 179137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179137 -2592.2218 -2592.2218 -8527.4846 1615.9187 -254.62016 -26943.752 -2592.2218 0 179200 -2592.3133 -2592.3133 -3438.3675 95.164868 -3466.8296 -6943.4377 -2592.3133 0 179300 -2592.3155 -2592.3155 -27.517126 -63.359433 -37.564537 18.372593 -2592.3155 0 179400 -2592.3155 -2592.3155 -2.4260014 30.198196 -14.368149 -23.108051 -2592.3155 0 179500 -2592.3155 -2592.3155 -29.055628 -37.412321 -16.450303 -33.30426 -2592.3155 0 179600 -2592.3155 -2592.3155 -0.011581638 0.0016887515 0.041259012 -0.077692678 -2592.3155 0 179686 -2592.3155 -2592.3155 -0.0011291405 0.0040027136 -0.016138336 0.0087482013 -2592.3155 0 Loop time of 2.07645 on 1 procs for 549 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 = -2592.22184112 -2592.31554443 -2592.31554443 Force two-norm initial, final = 18.9997 2.20892e-05 Force max component initial, final = 18.0689 1.08186e-05 Final line search alpha, max atom move = 1 1.08186e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3979 | 1.3979 | 1.3979 | 0.0 | 67.32 Neigh | 0.44685 | 0.44685 | 0.44685 | 0.0 | 21.52 Comm | 0.045521 | 0.045521 | 0.045521 | 0.0 | 2.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.03 Other | | 0.1854 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 191 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 : 179686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179686 -2593.5493 -2593.5493 -9963.2272 1485.6388 -227.03673 -31148.284 -2593.5493 0 179700 -2593.6547 -2593.6547 -9688.6488 -8277.0517 -3939.0804 -16849.814 -2593.6547 0 179800 -2593.6771 -2593.6771 374.38572 -284.00491 -13.53659 1420.6987 -2593.6771 0 179900 -2593.6774 -2593.6774 21.351055 85.609601 -58.59196 37.035523 -2593.6774 0 180000 -2593.6774 -2593.6774 1.9924138 -0.32010532 -22.270422 28.567769 -2593.6774 0 180100 -2593.6774 -2593.6774 1.3130116 -10.116953 -9.2624966 23.318485 -2593.6774 0 180200 -2593.6774 -2593.6774 -0.40934379 -0.43077107 -0.43933466 -0.35792563 -2593.6774 0 180268 -2593.6774 -2593.6774 -0.10412949 -0.12962971 -0.31220794 0.12944918 -2593.6774 0 Loop time of 2.3043 on 1 procs for 582 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 = -2593.54931018 -2593.67737934 -2593.67737934 Force two-norm initial, final = 21.963 0.000245659 Force max component initial, final = 20.8798 0.000209196 Final line search alpha, max atom move = 1 0.000209196 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 64.14 Neigh | 0.45987 | 0.45987 | 0.45987 | 0.0 | 19.96 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 5.96 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.03 Other | | 0.2283 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 218 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 : 180268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180268 -2595.099 -2595.099 -11314.279 1157.0008 -74.644232 -35025.195 -2595.099 0 180300 -2595.2536 -2595.2536 -4978.6874 -3104.0416 -11118.588 -713.43276 -2595.2536 0 180400 -2595.2649 -2595.2649 13.670737 97.29539 -59.057054 2.7738752 -2595.2649 0 180500 -2595.2655 -2595.2655 8.3216345 -23.222585 57.615976 -9.4284872 -2595.2655 0 180600 -2595.2655 -2595.2655 -10.659407 -16.497092 -8.8330189 -6.6481092 -2595.2655 0 180700 -2595.2655 -2595.2655 -16.846182 -19.896668 -13.350287 -17.291592 -2595.2655 0 180800 -2595.2655 -2595.2655 1.168169 0.20300644 -1.2449437 4.5464441 -2595.2655 0 180900 -2595.2655 -2595.2655 -0.17499317 -0.060002986 -0.38385487 -0.081121657 -2595.2655 0 180937 -2595.2655 -2595.2655 0.18715159 0.04690789 0.42675084 0.087796049 -2595.2655 0 Loop time of 2.60087 on 1 procs for 669 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 = -2595.09899566 -2595.26547684 -2595.26547684 Force two-norm initial, final = 24.6994 0.000306454 Force max component initial, final = 23.4675 0.000285794 Final line search alpha, max atom move = 1 0.000285794 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7055 | 1.7055 | 1.7055 | 0.0 | 65.58 Neigh | 0.39709 | 0.39709 | 0.39709 | 0.0 | 15.27 Comm | 0.16451 | 0.16451 | 0.16451 | 0.0 | 6.33 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.011181 | 0.011181 | 0.011181 | 0.0 | 0.43 Other | | 0.3224 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 214 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 : 180937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180937 -2596.8666 -2596.8666 -12604.157 484.68359 61.987277 -38359.142 -2596.8666 0 181000 -2597.0647 -2597.0647 38.903072 1125.38 -1598.5435 589.87264 -2597.0647 0 181100 -2597.0702 -2597.0702 40.99286 69.820964 58.472331 -5.3147148 -2597.0702 0 181200 -2597.0703 -2597.0703 65.144226 88.132901 100.71468 6.5850956 -2597.0703 0 181300 -2597.0703 -2597.0703 -62.697486 -42.201075 -99.281423 -46.609962 -2597.0703 0 181400 -2597.0703 -2597.0703 -2.6818767 -1.4303477 -1.9769463 -4.6383361 -2597.0703 0 181500 -2597.0703 -2597.0703 1.305957 2.9492939 -0.72219212 1.6907692 -2597.0703 0 181600 -2597.0703 -2597.0703 -0.94596031 -1.4014891 -0.97240489 -0.46398691 -2597.0703 0 181700 -2597.0703 -2597.0703 0.23535297 -0.16276805 0.32496133 0.54386564 -2597.0703 0 181800 -2597.0703 -2597.0703 0.023529694 0.14248305 -0.0067763324 -0.065117639 -2597.0703 0 181900 -2597.0703 -2597.0703 0.0021855133 0.0046343442 -0.012189686 0.014111882 -2597.0703 0 181991 -2597.0703 -2597.0703 -0.0030334762 -0.0035241933 -0.0015335197 -0.0040427154 -2597.0703 0 Loop time of 3.5574 on 1 procs for 1054 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 = -2596.86661739 -2597.07030512 -2597.07030512 Force two-norm initial, final = 27.0603 4.01423e-06 Force max component initial, final = 25.6875 2.70733e-06 Final line search alpha, max atom move = 1 2.70733e-06 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6222 | 2.6222 | 2.6222 | 0.0 | 73.71 Neigh | 0.43648 | 0.43648 | 0.43648 | 0.0 | 12.27 Comm | 0.17971 | 0.17971 | 0.17971 | 0.0 | 5.05 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.04 Other | | 0.3174 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 196 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 : 181991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181991 -2598.8167 -2598.8167 -13661.187 -530.10905 311.37358 -40764.827 -2598.8167 0 182000 -2598.9919 -2598.9919 21173.68 16087.79 29328.675 18104.575 -2598.9919 0 182100 -2599.0511 -2599.0511 -385.61836 -412.8807 -195.26423 -548.71016 -2599.0511 0 182200 -2599.052 -2599.052 -14.361192 -144.63146 94.010986 7.5368961 -2599.052 0 182300 -2599.0521 -2599.0521 81.086549 150.48634 125.57732 -32.804012 -2599.0521 0 182400 -2599.0521 -2599.0521 -1.1400175 -1.4453251 -0.46543237 -1.5092949 -2599.0521 0 182500 -2599.0521 -2599.0521 -0.016716324 0.063877568 0.059367631 -0.17339417 -2599.0521 0 182600 -2599.0521 -2599.0521 -0.01478106 -0.053738459 -0.011793067 0.021188346 -2599.0521 0 182621 -2599.0521 -2599.0521 -0.018050079 0.058274574 -0.049796202 -0.062628611 -2599.0521 0 Loop time of 2.39932 on 1 procs for 630 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 = -2598.81668855 -2599.05206946 -2599.05206946 Force two-norm initial, final = 28.7776 7.06582e-05 Force max component initial, final = 27.2827 4.19178e-05 Final line search alpha, max atom move = 1 4.19178e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6848 | 1.6848 | 1.6848 | 0.0 | 70.22 Neigh | 0.39078 | 0.39078 | 0.39078 | 0.0 | 16.29 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 4.52 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.03 Other | | 0.2142 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 219 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 : 182621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182621 -2600.8801 -2600.8801 -13980.14 -1968.9765 1153.7537 -41125.198 -2600.8801 0 182700 -2601.124 -2601.124 444.9739 -562.61122 1165.4071 732.12579 -2601.124 0 182800 -2601.1259 -2601.1259 -55.047846 -67.411068 -48.816096 -48.916373 -2601.1259 0 182900 -2601.1259 -2601.1259 -7.9167897 25.920118 -18.881285 -30.789202 -2601.1259 0 183000 -2601.1259 -2601.1259 23.328976 8.011549 19.417746 42.557633 -2601.1259 0 183080 -2601.1259 -2601.1259 -0.12960203 -0.13714556 0.96809532 -1.2197559 -2601.1259 0 Loop time of 1.84025 on 1 procs for 459 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 = -2600.88010669 -2601.12591486 -2601.12591486 Force two-norm initial, final = 29.1164 0.00138467 Force max component initial, final = 27.507 0.000815912 Final line search alpha, max atom move = 1 0.000815912 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1617 | 1.1617 | 1.1617 | 0.0 | 63.13 Neigh | 0.49156 | 0.49156 | 0.49156 | 0.0 | 26.71 Comm | 0.058594 | 0.058594 | 0.058594 | 0.0 | 3.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.03 Other | | 0.1277 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 197 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 : 183080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183080 -2602.9152 -2602.9152 -13612.119 -3727.3485 2066.6054 -39175.614 -2602.9152 0 183100 -2603.1064 -2603.1064 -5137.6168 -6840.1514 -1541.5629 -7031.1362 -2603.1064 0 183200 -2603.1399 -2603.1399 -98.445981 -92.579642 -107.59196 -95.166337 -2603.1399 0 183300 -2603.1401 -2603.1401 134.64429 118.0172 235.48843 50.427258 -2603.1401 0 183400 -2603.1401 -2603.1401 -12.718263 4.5899797 -20.973912 -21.770857 -2603.1401 0 183500 -2603.1401 -2603.1401 -4.489117 8.7967654 -11.179336 -11.084781 -2603.1401 0 183600 -2603.1401 -2603.1401 0.18697206 1.3933434 -0.32164084 -0.51078633 -2603.1401 0 183700 -2603.1401 -2603.1401 0.21331538 0.20327609 0.23849117 0.19817887 -2603.1401 0 183711 -2603.1401 -2603.1401 -0.040006565 -0.061766049 -0.12082987 0.062576225 -2603.1401 0 Loop time of 2.43041 on 1 procs for 631 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 = -2602.91519582 -2603.1401358 -2603.1401358 Force two-norm initial, final = 27.8669 0.000146506 Force max component initial, final = 26.1873 8.07247e-05 Final line search alpha, max atom move = 1 8.07247e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5593 | 1.5593 | 1.5593 | 0.0 | 64.16 Neigh | 0.58569 | 0.58569 | 0.58569 | 0.0 | 24.10 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 4.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.03 Other | | 0.1639 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 223 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 : 183711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183711 -2604.7115 -2604.7115 -11808.89 -5712.5364 3566.0765 -33280.211 -2604.7115 0 183800 -2604.8726 -2604.8726 -182.33912 144.49323 -331.9971 -359.51349 -2604.8726 0 183900 -2604.8745 -2604.8745 1.7263308 5.4569095 -13.089755 12.811837 -2604.8745 0 184000 -2604.8746 -2604.8746 -3.7349499 -1.4014975 -8.8496729 -0.95367951 -2604.8746 0 184100 -2604.8746 -2604.8746 15.817122 29.122161 -3.2294634 21.55867 -2604.8746 0 184200 -2604.8746 -2604.8746 -0.13865119 0.036289874 -0.61486877 0.16262532 -2604.8746 0 184295 -2604.8746 -2604.8746 -0.16843042 -0.27492152 -0.18166809 -0.048701638 -2604.8746 0 Loop time of 2.26433 on 1 procs for 584 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 = -2604.71150051 -2604.87457155 -2604.87457155 Force two-norm initial, final = 24.0093 0.000248946 Force max component initial, final = 22.2341 0.000183583 Final line search alpha, max atom move = 1 0.000183583 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 67.51 Neigh | 0.40687 | 0.40687 | 0.40687 | 0.0 | 17.97 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 5.32 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.03 Other | | 0.2075 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 212 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 : 184295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184295 -2606.0027 -2606.0027 -8510.1525 -7672.2392 5514.194 -23372.412 -2606.0027 0 184300 -2606.0559 -2606.0559 -2356.4033 -7438.0997 2841.6058 -2472.7161 -2606.0559 0 184400 -2606.0817 -2606.0817 -27.368479 -403.64836 491.4622 -169.91928 -2606.0817 0 184500 -2606.0824 -2606.0824 25.649359 42.52634 -17.505478 51.927216 -2606.0824 0 184600 -2606.0824 -2606.0824 -8.6256632 4.4940485 -18.581443 -11.789595 -2606.0824 0 184700 -2606.0824 -2606.0824 -4.0158557 -4.2494969 -2.7288194 -5.0692507 -2606.0824 0 184800 -2606.0824 -2606.0824 0.6038896 1.2047309 0.8105213 -0.20358343 -2606.0824 0 184900 -2606.0824 -2606.0824 0.071959115 0.25897062 -0.55991448 0.51682121 -2606.0824 0 185000 -2606.0824 -2606.0824 0.00013383384 0.00042574494 -0.001774036 0.0017497925 -2606.0824 0 185011 -2606.0824 -2606.0824 -0.00076996656 0.0010043657 -0.0024618005 -0.00085246488 -2606.0824 0 Loop time of 2.63837 on 1 procs for 716 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.00269309 -2606.08237746 -2606.08237746 Force two-norm initial, final = 17.734 6.94386e-06 Force max component initial, final = 15.6078 1.6432e-06 Final line search alpha, max atom move = 1 1.6432e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8556 | 1.8556 | 1.8556 | 0.0 | 70.33 Neigh | 0.45672 | 0.45672 | 0.45672 | 0.0 | 17.31 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 4.33 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.03 Other | | 0.2106 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 220 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 : 185011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185011 -2606.5887 -2606.5887 -3892.0074 -9112.2554 7678.4484 -10242.215 -2606.5887 0 185100 -2606.6041 -2606.6041 -424.92344 -138.88415 -175.92007 -959.96612 -2606.6041 0 185200 -2606.6043 -2606.6043 60.206055 37.632911 107.2925 35.692751 -2606.6043 0 185300 -2606.6043 -2606.6043 -11.481976 8.4734915 -27.131541 -15.787879 -2606.6043 0 185400 -2606.6043 -2606.6043 -3.3283364 -4.5532455 -5.804693 0.37292933 -2606.6043 0 185500 -2606.6043 -2606.6043 1.7941535 2.7626925 0.54015012 2.0796177 -2606.6043 0 185600 -2606.6043 -2606.6043 -0.039518414 -0.16566942 -0.079878016 0.1269922 -2606.6043 0 185700 -2606.6043 -2606.6043 -0.020741504 -0.10106734 0.047956585 -0.0091137575 -2606.6043 0 185800 -2606.6043 -2606.6043 3.3928071e-05 -8.0215581e-05 7.2941405e-07 0.00018127038 -2606.6043 0 185900 -2606.6043 -2606.6043 8.0334738e-06 1.3687944e-05 1.5306845e-05 -4.8943675e-06 -2606.6043 0 185963 -2606.6043 -2606.6043 4.7304736e-07 1.3503131e-06 1.0700341e-06 -1.0012051e-06 -2606.6043 0 Loop time of 3.29374 on 1 procs for 952 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 = -2606.58874811 -2606.6042925 -2606.6042925 Force two-norm initial, final = 10.7721 1.34425e-09 Force max component initial, final = 6.83749 9.01484e-10 Final line search alpha, max atom move = 1 9.01484e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4912 | 2.4912 | 2.4912 | 0.0 | 75.63 Neigh | 0.43192 | 0.43192 | 0.43192 | 0.0 | 13.11 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 3.19 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.03 Other | | 0.2642 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 182 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 : 185963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185963 -2606.4495 -2606.4495 1099.6261 -9293.0455 9241.7792 3350.1447 -2606.4495 0 186000 -2606.4523 -2606.4523 -44.033499 -324.23919 323.64528 -131.50658 -2606.4523 0 186100 -2606.4524 -2606.4524 -69.36741 -143.29647 -23.041302 -41.764462 -2606.4524 0 186200 -2606.4524 -2606.4524 -3.2506046 -5.4349634 3.3678869 -7.6847373 -2606.4524 0 186269 -2606.4524 -2606.4524 -0.028632121 0.59717179 -0.35840828 -0.32465987 -2606.4524 0 Loop time of 1.16421 on 1 procs for 306 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 = -2606.44946307 -2606.4523779 -2606.4523779 Force two-norm initial, final = 9.0654 0.000646631 Force max component initial, final = 6.20303 0.000398716 Final line search alpha, max atom move = 1 0.000398716 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78127 | 0.78127 | 0.78127 | 0.0 | 67.11 Neigh | 0.22397 | 0.22397 | 0.22397 | 0.0 | 19.24 Comm | 0.053387 | 0.053387 | 0.053387 | 0.0 | 4.59 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.03 Other | | 0.1051 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186269 -2605.6385 -2605.6385 6206.8514 1310.7489 664.30898 16645.496 -2605.6385 0 186300 -2605.6714 -2605.6714 120.6123 197.60026 112.56326 51.673366 -2605.6714 0 186400 -2605.6734 -2605.6734 -201.66772 -244.33219 -251.01095 -109.66002 -2605.6734 0 186500 -2605.6735 -2605.6735 37.212825 -18.919873 110.99997 19.55838 -2605.6735 0 186600 -2605.6735 -2605.6735 5.5818136 -1.4863486 6.5805402 11.651249 -2605.6735 0 186700 -2605.6735 -2605.6735 -3.0895121 -1.5702061 -3.343276 -4.3550544 -2605.6735 0 186800 -2605.6735 -2605.6735 -0.35834569 0.18372906 -0.70365732 -0.5551088 -2605.6735 0 186900 -2605.6735 -2605.6735 0.25948658 0.31218124 0.80359706 -0.33731855 -2605.6735 0 187000 -2605.6735 -2605.6735 0.0107857 0.041650187 -0.0116361 0.0023430137 -2605.6735 0 187100 -2605.6735 -2605.6735 0.0012104119 -0.019136496 0.007890878 0.014876853 -2605.6735 0 187200 -2605.6735 -2605.6735 0.014325244 0.0067046468 0.022852924 0.01341816 -2605.6735 0 187264 -2605.6735 -2605.6735 0.0099004888 0.0045386804 0.01621357 0.0089492159 -2605.6735 0 Loop time of 3.40156 on 1 procs for 995 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 = -2605.6385271 -2605.67347093 -2605.67347093 Force two-norm initial, final = 11.8441 1.52854e-05 Force max component initial, final = 11.1111 1.08253e-05 Final line search alpha, max atom move = 1 1.08253e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6643 | 2.6643 | 2.6643 | 0.0 | 78.33 Neigh | 0.33294 | 0.33294 | 0.33294 | 0.0 | 9.79 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 3.33 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.04 Other | | 0.2895 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 187264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187264 -2604.846 -2604.846 5940.3949 -8005.8818 8834.6356 16992.431 -2604.846 0 187300 -2604.8816 -2604.8816 -601.64255 -498.23853 -1343.4421 36.752999 -2604.8816 0 187400 -2604.8839 -2604.8839 -266.44431 -326.9771 -259.61281 -212.74302 -2604.8839 0 187500 -2604.884 -2604.884 3.9747505 7.3580703 8.3506385 -3.7844574 -2604.884 0 187600 -2604.884 -2604.884 -33.258308 -41.170059 -30.331144 -28.273722 -2604.884 0 187700 -2604.884 -2604.884 1.7234396 -10.257227 21.267248 -5.8397025 -2604.884 0 187784 -2604.884 -2604.884 -0.089207022 0.53097949 -0.24106626 -0.55753429 -2604.884 0 Loop time of 1.95423 on 1 procs for 520 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 = -2604.84596887 -2604.88397916 -2604.88397916 Force two-norm initial, final = 14.4589 0.000607758 Force max component initial, final = 11.345 0.000372213 Final line search alpha, max atom move = 1 0.000372213 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3501 | 1.3501 | 1.3501 | 0.0 | 69.08 Neigh | 0.34943 | 0.34943 | 0.34943 | 0.0 | 17.88 Comm | 0.06467 | 0.06467 | 0.06467 | 0.0 | 3.31 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.03 Other | | 0.1893 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 178 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 : 187784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187784 -2603.8243 -2603.8243 7983.9503 -6868.1748 8522.9174 22297.108 -2603.8243 0 187800 -2603.8753 -2603.8753 575.70376 2347.6467 -9461.4291 8840.8937 -2603.8753 0 187900 -2603.885 -2603.885 -391.2289 -195.79012 -748.12836 -229.76823 -2603.885 0 188000 -2603.8852 -2603.8852 -25.144742 -15.259873 -106.55021 46.375854 -2603.8852 0 188100 -2603.8852 -2603.8852 -5.5603881 -6.6670783 -2.8960267 -7.1180594 -2603.8852 0 188200 -2603.8852 -2603.8852 -11.974463 1.9323864 -18.518338 -19.337437 -2603.8852 0 188300 -2603.8852 -2603.8852 -3.3593555 -3.3338916 -3.07844 -3.6657349 -2603.8852 0 188400 -2603.8852 -2603.8852 0.034133992 0.1842866 -0.27872854 0.19684391 -2603.8852 0 188500 -2603.8852 -2603.8852 -0.026798118 -0.037880722 0.0042224644 -0.046736095 -2603.8852 0 188600 -2603.8852 -2603.8852 1.497915e-05 1.854713e-05 1.4063646e-05 1.2326674e-05 -2603.8852 0 188700 -2603.8852 -2603.8852 2.3392119e-07 4.9393013e-07 3.1508848e-07 -1.0725503e-07 -2603.8852 0 188719 -2603.8852 -2603.8852 -3.4387608e-08 -1.6662413e-08 -5.4631107e-08 -3.1869304e-08 -2603.8852 0 Loop time of 3.33876 on 1 procs for 935 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 = -2603.82430104 -2603.88516928 -2603.88516928 Force two-norm initial, final = 17.4061 6.99475e-11 Force max component initial, final = 14.8895 3.64869e-11 Final line search alpha, max atom move = 1 3.64869e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3746 | 2.3746 | 2.3746 | 0.0 | 71.12 Neigh | 0.46204 | 0.46204 | 0.46204 | 0.0 | 13.84 Comm | 0.18404 | 0.18404 | 0.18404 | 0.0 | 5.51 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.04 Other | | 0.3166 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 202 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 : 188719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188719 -2602.7949 -2602.7949 8176.7097 -5916.0306 7563.927 22882.233 -2602.7949 0 188800 -2602.8583 -2602.8583 739.25427 846.39874 1186.4977 184.86637 -2602.8583 0 188900 -2602.859 -2602.859 -10.594207 1.8679691 -32.928449 -0.72214305 -2602.859 0 189000 -2602.859 -2602.859 -6.2600582 -10.991043 0.29560941 -8.0847411 -2602.859 0 189100 -2602.859 -2602.859 -1.1797311 -1.0296899 -1.2094585 -1.3000449 -2602.859 0 189200 -2602.859 -2602.859 0.62125072 0.33271377 0.12374429 1.4072941 -2602.859 0 189297 -2602.859 -2602.859 -0.00021617514 0.11615036 -0.078118884 -0.038680002 -2602.859 0 Loop time of 2.18787 on 1 procs for 578 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 = -2602.79493555 -2602.85901459 -2602.85901459 Force two-norm initial, final = 17.4454 0.000101067 Force max component initial, final = 15.2843 7.76153e-05 Final line search alpha, max atom move = 1 7.76153e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5976 | 1.5976 | 1.5976 | 0.0 | 73.02 Neigh | 0.37812 | 0.37812 | 0.37812 | 0.0 | 17.28 Comm | 0.073051 | 0.073051 | 0.073051 | 0.0 | 3.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0096233 | 0.0096233 | 0.0096233 | 0.0 | 0.44 Other | | 0.1293 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 196 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 : 189297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189297 -2601.8712 -2601.8712 7459.9477 -4848.5703 6259.1974 20969.216 -2601.8712 0 189300 -2601.8807 -2601.8807 8810.9697 3674.5269 -80.665148 22839.047 -2601.8807 0 189400 -2601.924 -2601.924 -171.75507 45.243189 -225.99325 -334.51515 -2601.924 0 189500 -2601.9242 -2601.9242 -33.038378 3.8519994 -80.814149 -22.152983 -2601.9242 0 189600 -2601.9243 -2601.9243 18.165866 -12.169514 30.544926 36.122188 -2601.9243 0 189700 -2601.9243 -2601.9243 3.8115099 -16.835485 19.400163 8.8698517 -2601.9243 0 189800 -2601.9243 -2601.9243 0.19713802 0.45790069 3.3990914 -3.265578 -2601.9243 0 189900 -2601.9243 -2601.9243 -0.069837732 -0.23383374 0.10255559 -0.078235038 -2601.9243 0 190000 -2601.9243 -2601.9243 -0.055326599 -0.016805633 -0.12427843 -0.024895732 -2601.9243 0 190100 -2601.9243 -2601.9243 -0.0022965154 -0.039849193 0.042343373 -0.0093837258 -2601.9243 0 190200 -2601.9243 -2601.9243 0.0025121288 0.0032488405 0.0093831225 -0.0050955767 -2601.9243 0 190244 -2601.9243 -2601.9243 0.00085432515 0.0018358345 0.00031320715 0.0004139338 -2601.9243 0 Loop time of 2.94735 on 1 procs for 947 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 = -2601.87124447 -2601.92425634 -2601.92425634 Force two-norm initial, final = 15.7715 1.29918e-06 Force max component initial, final = 14.0104 1.22703e-06 Final line search alpha, max atom move = 1 1.22703e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2917 | 2.2917 | 2.2917 | 0.0 | 77.76 Neigh | 0.28491 | 0.28491 | 0.28491 | 0.0 | 9.67 Comm | 0.096923 | 0.096923 | 0.096923 | 0.0 | 3.29 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.04 Other | | 0.2725 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 206 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 : 190244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190244 -2601.113 -2601.113 6277.7734 -3640.0498 4938.4639 17534.906 -2601.113 0 190300 -2601.1486 -2601.1486 202.83116 866.74598 -1766.914 1508.6615 -2601.1486 0 190400 -2601.1496 -2601.1496 -46.519284 -105.93369 59.311405 -92.935568 -2601.1496 0 190500 -2601.1497 -2601.1497 -22.585475 -8.5123279 18.336266 -77.580363 -2601.1497 0 190600 -2601.1497 -2601.1497 -3.222948 -4.0946555 -1.0627309 -4.5114575 -2601.1497 0 190700 -2601.1497 -2601.1497 -1.4192837 0.49982921 0.52768253 -5.2853627 -2601.1497 0 190800 -2601.1497 -2601.1497 1.3463096 2.2367865 2.0400527 -0.2379104 -2601.1497 0 190900 -2601.1497 -2601.1497 -0.40860254 -0.18570592 -0.10523024 -0.93487146 -2601.1497 0 191000 -2601.1497 -2601.1497 0.10757532 0.2407991 0.049338372 0.032588472 -2601.1497 0 191030 -2601.1497 -2601.1497 -0.27523176 -0.25253691 -0.31844503 -0.25471334 -2601.1497 0 Loop time of 2.83394 on 1 procs for 786 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 = -2601.11297873 -2601.14968115 -2601.14968115 Force two-norm initial, final = 13.0683 0.000327256 Force max component initial, final = 11.7188 0.00021286 Final line search alpha, max atom move = 1 0.00021286 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0585 | 2.0585 | 2.0585 | 0.0 | 72.64 Neigh | 0.39865 | 0.39865 | 0.39865 | 0.0 | 14.07 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 4.30 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.03 Other | | 0.2536 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 158 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 : 191030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191030 -2600.5541 -2600.5541 4677.4085 -2515.5393 3549.6034 12998.161 -2600.5541 0 191100 -2600.574 -2600.574 -108.15892 -253.15384 -100.37581 29.052885 -2600.574 0 191200 -2600.5745 -2600.5745 5.4583129 21.442497 -72.272287 67.204728 -2600.5745 0 191300 -2600.5745 -2600.5745 -18.04247 -83.236929 46.059477 -16.949958 -2600.5745 0 191400 -2600.5745 -2600.5745 0.47633468 4.5260914 -1.6461645 -1.4509229 -2600.5745 0 191489 -2600.5745 -2600.5745 -0.24039752 -0.20205083 -0.31811058 -0.20103116 -2600.5745 0 Loop time of 1.86615 on 1 procs for 459 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 = -2600.55412666 -2600.57451173 -2600.57451173 Force two-norm initial, final = 9.6455 0.000373713 Force max component initial, final = 8.68874 0.000212675 Final line search alpha, max atom move = 1 0.000212675 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 68.79 Neigh | 0.36634 | 0.36634 | 0.36634 | 0.0 | 19.63 Comm | 0.090848 | 0.090848 | 0.090848 | 0.0 | 4.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.03 Other | | 0.1246 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 147 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 : 191489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191489 -2600.208 -2600.208 2717.6217 -1664.4452 1925.525 7891.7853 -2600.208 0 191500 -2600.2143 -2600.2143 221.25749 -385.70971 910.86607 138.61611 -2600.2143 0 191600 -2600.2158 -2600.2158 -122.41311 -107.83552 -72.281316 -187.12249 -2600.2158 0 191700 -2600.2158 -2600.2158 -3.3887502 -1.3411429 -2.7774402 -6.0476676 -2600.2158 0 191800 -2600.2158 -2600.2158 -4.9118808 -16.965095 -3.6386834 5.8681358 -2600.2158 0 191900 -2600.2158 -2600.2158 -1.3682195 -4.1801211 0.45420091 -0.37873819 -2600.2158 0 191978 -2600.2158 -2600.2158 -0.18015031 -0.24238772 -0.21504685 -0.083016362 -2600.2158 0 Loop time of 1.91982 on 1 procs for 489 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 = -2600.20798884 -2600.21584172 -2600.21584172 Force two-norm initial, final = 5.84723 0.00026506 Force max component initial, final = 5.27622 0.000162074 Final line search alpha, max atom move = 1 0.000162074 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2822 | 1.2822 | 1.2822 | 0.0 | 66.79 Neigh | 0.25938 | 0.25938 | 0.25938 | 0.0 | 13.51 Comm | 0.089325 | 0.089325 | 0.089325 | 0.0 | 4.65 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.03 Other | | 0.2882 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 120 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 : 191978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191978 -2600.0815 -2600.0815 965.97214 -595.88796 627.73393 2866.0704 -2600.0815 0 192000 -2600.0824 -2600.0824 131.12851 173.32178 106.57538 113.48839 -2600.0824 0 192100 -2600.0825 -2600.0825 -45.147294 -83.081745 16.882332 -69.242469 -2600.0825 0 192200 -2600.0825 -2600.0825 0.63145147 1.2656723 1.2298931 -0.601211 -2600.0825 0 192300 -2600.0825 -2600.0825 1.8075501 2.4598623 1.6775947 1.2851932 -2600.0825 0 192400 -2600.0825 -2600.0825 0.41877731 0.25394316 -0.20680706 1.2091958 -2600.0825 0 192500 -2600.0825 -2600.0825 -0.00037152835 -0.0002976853 -0.0002486342 -0.00056826554 -2600.0825 0 192600 -2600.0825 -2600.0825 -1.7881371e-06 -2.9151876e-07 -3.6394342e-06 -1.4334584e-06 -2600.0825 0 192700 -2600.0825 -2600.0825 1.2535549e-08 9.1910747e-09 -1.0268369e-08 3.8683941e-08 -2600.0825 0 Loop time of 2.91102 on 1 procs for 722 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 = -2600.08145185 -2600.08254363 -2600.08254363 Force two-norm initial, final = 2.1188 4.10116e-11 Force max component initial, final = 1.91637 2.58655e-11 Final line search alpha, max atom move = 1 2.58655e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.244 | 2.244 | 2.244 | 0.0 | 77.09 Neigh | 0.26544 | 0.26544 | 0.26544 | 0.0 | 9.12 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 3.84 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.03 Other | | 0.2887 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192700 -2600.1748 -2600.1748 -637.58628 336.89236 -301.6845 -1947.9667 -2600.1748 0 192800 -2600.1753 -2600.1753 -10.86885 -20.211306 -13.833418 1.4381723 -2600.1753 0 192900 -2600.1753 -2600.1753 -1.3382768 9.2571853 0.021185873 -13.293201 -2600.1753 0 193000 -2600.1753 -2600.1753 -0.13660731 -0.06448475 -0.2298412 -0.11549599 -2600.1753 0 193006 -2600.1753 -2600.1753 -2.1750923 -2.4442506 -1.7462989 -2.3347273 -2600.1753 0 Loop time of 1.32657 on 1 procs for 306 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 = -2600.17477332 -2600.17525317 -2600.17525317 Force two-norm initial, final = 1.41114 0.00254932 Force max component initial, final = 1.30254 0.00163434 Final line search alpha, max atom move = 1 0.00163434 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9401 | 0.9401 | 0.9401 | 0.0 | 70.87 Neigh | 0.2218 | 0.2218 | 0.2218 | 0.0 | 16.72 Comm | 0.037073 | 0.037073 | 0.037073 | 0.0 | 2.79 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.03 Other | | 0.1271 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193006 -2600.489 -2600.489 -2443.5895 1303.3895 -1783.8914 -6850.2668 -2600.489 0 193100 -2600.4949 -2600.4949 -17.694808 -20.968192 -34.782499 2.6662661 -2600.4949 0 193200 -2600.4949 -2600.4949 -2.001427 -3.476037 -2.9405954 0.41235133 -2600.4949 0 193300 -2600.4949 -2600.4949 4.2304397 5.8363171 2.1606724 4.6943297 -2600.4949 0 193400 -2600.4949 -2600.4949 -0.85623372 -0.62365527 0.036476476 -1.9815224 -2600.4949 0 193500 -2600.4949 -2600.4949 0.0016081044 -0.021954038 -0.063034323 0.089812674 -2600.4949 0 193600 -2600.4949 -2600.4949 9.7866189e-06 0.00019985813 -0.00045236809 0.00028186982 -2600.4949 0 193700 -2600.4949 -2600.4949 -1.3383728e-06 2.8117229e-06 -5.0269281e-06 -1.7999133e-06 -2600.4949 0 193720 -2600.4949 -2600.4949 7.5596625e-08 -1.7510391e-06 7.3526281e-07 1.2425662e-06 -2600.4949 0 Loop time of 2.92402 on 1 procs for 714 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 = -2600.48897155 -2600.49491783 -2600.49491783 Force two-norm initial, final = 5.0613 1.60492e-09 Force max component initial, final = 4.58042 1.1707e-09 Final line search alpha, max atom move = 1 1.1707e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2358 | 2.2358 | 2.2358 | 0.0 | 76.46 Neigh | 0.30783 | 0.30783 | 0.30783 | 0.0 | 10.53 Comm | 0.056461 | 0.056461 | 0.056461 | 0.0 | 1.93 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.03 Other | | 0.3228 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 132 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 : 193720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193720 -2601.0176 -2601.0176 -3917.4704 2493.8083 -2968.4731 -11277.747 -2601.0176 0 193800 -2601.0339 -2601.0339 -217.47354 -758.37613 -674.37788 780.33339 -2601.0339 0 193900 -2601.0342 -2601.0342 8.2494505 61.753505 -2.6627713 -34.342382 -2601.0342 0 194000 -2601.0342 -2601.0342 -3.4060607 -8.9697261 -3.7985552 2.5500991 -2601.0342 0 194100 -2601.0342 -2601.0342 0.032302651 1.9610794 -0.0082695761 -1.8559019 -2601.0342 0 194200 -2601.0342 -2601.0342 0.86670035 0.34100213 1.4809652 0.77813369 -2601.0342 0 194300 -2601.0342 -2601.0342 0.16895663 0.51177145 -0.013286785 0.0083852136 -2601.0342 0 194400 -2601.0342 -2601.0342 0.53248598 0.26965576 0.8965638 0.4312384 -2601.0342 0 194500 -2601.0342 -2601.0342 -0.024370136 -0.023633533 -0.0200607 -0.029416175 -2601.0342 0 194600 -2601.0342 -2601.0342 -0.00042123546 0.0012444908 -0.0016790835 -0.00082911362 -2601.0342 0 194700 -2601.0342 -2601.0342 -1.1153658e-05 -3.220398e-05 8.6724793e-06 -9.9294737e-06 -2601.0342 0 194749 -2601.0342 -2601.0342 -3.0863963e-07 -2.1244561e-07 -3.6931217e-07 -3.4416112e-07 -2601.0342 0 Loop time of 4.3667 on 1 procs for 1029 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 = -2601.01755471 -2601.03418899 -2601.03418899 Force two-norm initial, final = 8.38931 5.46815e-10 Force max component initial, final = 7.54015 2.46885e-10 Final line search alpha, max atom move = 1 2.46885e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3132 | 3.3132 | 3.3132 | 0.0 | 75.88 Neigh | 0.48544 | 0.48544 | 0.48544 | 0.0 | 11.12 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 2.49 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.40 Other | | 0.4413 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194749 -2601.7447 -2601.7447 -5436.152 3189.9974 -4172.7776 -15325.676 -2601.7447 0 194800 -2601.7745 -2601.7745 -245.61904 49.754132 482.22009 -1268.8313 -2601.7745 0 194900 -2601.7759 -2601.7759 -8.2073007 4.6691787 -20.836298 -8.4547823 -2601.7759 0 195000 -2601.776 -2601.776 -7.0510603 -7.363606 5.7829905 -19.572565 -2601.776 0 195100 -2601.776 -2601.776 -0.54700497 -1.0790157 0.31086551 -0.87286472 -2601.776 0 195200 -2601.776 -2601.776 0.0037333075 -0.010857193 -0.021483487 0.043540603 -2601.776 0 195300 -2601.776 -2601.776 1.6911703e-05 0.00023334975 -9.7871614e-05 -8.4743028e-05 -2601.776 0 195400 -2601.776 -2601.776 -7.2159284e-06 -1.6716024e-05 -1.1660825e-05 6.7290636e-06 -2601.776 0 195451 -2601.776 -2601.776 -1.2408186e-06 -4.9192905e-07 -7.874087e-07 -2.4431182e-06 -2601.776 0 Loop time of 2.83386 on 1 procs for 702 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 = -2601.7446742 -2601.77595304 -2601.77595304 Force two-norm initial, final = 11.3983 1.76083e-09 Force max component initial, final = 10.245 1.63323e-09 Final line search alpha, max atom move = 1 1.63323e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1181 | 2.1181 | 2.1181 | 0.0 | 74.74 Neigh | 0.35347 | 0.35347 | 0.35347 | 0.0 | 12.47 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 4.11 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.03 Other | | 0.2447 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195451 -2602.6412 -2602.6412 -6671.7435 4041.9627 -5404.8014 -18652.392 -2602.6412 0 195500 -2602.686 -2602.686 101.7581 345.85732 7.5976526 -48.180679 -2602.686 0 195600 -2602.6881 -2602.6881 74.598362 96.495326 -138.18691 265.48667 -2602.6881 0 195700 -2602.6881 -2602.6881 -37.953393 -52.250616 -30.827584 -30.781978 -2602.6881 0 195800 -2602.6881 -2602.6881 -2.4767712 -3.928739 -3.7108648 0.20929028 -2602.6881 0 195900 -2602.6881 -2602.6881 1.4564886 0.93774046 3.2123297 0.2193957 -2602.6881 0 195999 -2602.6881 -2602.6881 -0.78385832 0.13621461 -1.3812274 -1.1065622 -2602.6881 0 Loop time of 2.4036 on 1 procs for 548 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 = -2602.64122206 -2602.68812874 -2602.68812874 Force two-norm initial, final = 13.9451 0.00122916 Force max component initial, final = 12.4663 0.000922952 Final line search alpha, max atom move = 1 0.000922952 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5585 | 1.5585 | 1.5585 | 0.0 | 64.84 Neigh | 0.57187 | 0.57187 | 0.57187 | 0.0 | 23.79 Comm | 0.065105 | 0.065105 | 0.065105 | 0.0 | 2.71 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.03 Other | | 0.2073 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62715 ave 62715 max 62715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62715 Ave neighs/atom = 540.647 Neighbor list builds = 214 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 : 195999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195999 -2603.6515 -2603.6515 -7413.4487 4970.9087 -6483.5269 -20727.728 -2603.6515 0 196000 -2603.6546 -2603.6546 3931.8451 7042.8589 3126.9949 1625.6814 -2603.6546 0 196100 -2603.7097 -2603.7097 -109.74416 -403.92643 -85.601066 160.295 -2603.7097 0 196200 -2603.7099 -2603.7099 -53.354196 -93.782403 50.355993 -116.63618 -2603.7099 0 196300 -2603.7099 -2603.7099 -1.6002936 8.3311558 19.422403 -32.55444 -2603.7099 0 196400 -2603.7099 -2603.7099 -0.98187219 -0.72427877 -1.7509121 -0.4704257 -2603.7099 0 196500 -2603.7099 -2603.7099 0.42054034 0.80053132 0.86932243 -0.40823272 -2603.7099 0 196600 -2603.7099 -2603.7099 -0.53595621 -0.63774693 -0.42863267 -0.54148903 -2603.7099 0 196700 -2603.7099 -2603.7099 -0.27907353 -0.046244256 0.1063618 -0.89733814 -2603.7099 0 196800 -2603.7099 -2603.7099 -0.032652275 0.082153858 0.022696178 -0.20280686 -2603.7099 0 196900 -2603.7099 -2603.7099 -0.00069363412 0.00011126081 -0.0081184969 0.0059263337 -2603.7099 0 197000 -2603.7099 -2603.7099 0.00068010376 0.0013382101 0.00019194006 0.0005101611 -2603.7099 0 197100 -2603.7099 -2603.7099 -1.0693388e-06 1.7373871e-06 -3.7990388e-06 -1.1463646e-06 -2603.7099 0 197148 -2603.7099 -2603.7099 4.0488244e-07 1.0231209e-06 -3.5458374e-07 5.4611017e-07 -2603.7099 0 Loop time of 4.01339 on 1 procs for 1149 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 = -2603.65151365 -2603.70987136 -2603.70987136 Force two-norm initial, final = 15.643 9.32535e-10 Force max component initial, final = 13.8498 6.83351e-10 Final line search alpha, max atom move = 1 6.83351e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0809 | 3.0809 | 3.0809 | 0.0 | 76.77 Neigh | 0.46327 | 0.46327 | 0.46327 | 0.0 | 11.54 Comm | 0.14118 | 0.14118 | 0.14118 | 0.0 | 3.52 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.04 Other | | 0.3263 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62755 ave 62755 max 62755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62755 Ave neighs/atom = 540.991 Neighbor list builds = 188 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 : 197148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197148 -2604.6743 -2604.6743 -7182.9871 6110.2566 -7424.2662 -20234.952 -2604.6743 0 197200 -2604.7307 -2604.7307 -1535.4357 -1335.3739 -874.4642 -2396.4689 -2604.7307 0 197300 -2604.7325 -2604.7325 -4.575169 -9.2632186 -35.708794 31.246505 -2604.7325 0 197400 -2604.7325 -2604.7325 7.8124126 0.095914594 9.9173618 13.423962 -2604.7325 0 197500 -2604.7325 -2604.7325 3.5362312 1.9027852 3.4142929 5.2916155 -2604.7325 0 197600 -2604.7325 -2604.7325 0.5087409 0.45951462 0.67938157 0.38732651 -2604.7325 0 197700 -2604.7325 -2604.7325 -0.0071059663 -0.030175477 -0.0025828056 0.011440384 -2604.7325 0 197754 -2604.7325 -2604.7325 -0.019719229 -0.036598506 0.0041949748 -0.026754155 -2604.7325 0 Loop time of 2.33982 on 1 procs for 606 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 = -2604.67432035 -2604.73251418 -2604.73251418 Force two-norm initial, final = 15.715 3.12797e-05 Force max component initial, final = 13.5168 2.44368e-05 Final line search alpha, max atom move = 1 2.44368e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5695 | 1.5695 | 1.5695 | 0.0 | 67.08 Neigh | 0.41225 | 0.41225 | 0.41225 | 0.0 | 17.62 Comm | 0.12149 | 0.12149 | 0.12149 | 0.0 | 5.19 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.014511 | 0.014511 | 0.014511 | 0.0 | 0.62 Other | | 0.2218 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 192 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 : 197754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197754 -2605.5453 -2605.5453 -6004.9243 7018.089 -8094.4595 -16938.402 -2605.5453 0 197800 -2605.5842 -2605.5842 471.43001 274.0305 532.82089 607.43864 -2605.5842 0 197900 -2605.5866 -2605.5866 -124.83512 -107.09552 -245.75119 -21.658643 -2605.5866 0 198000 -2605.5866 -2605.5866 6.0214848 6.8083036 4.8831378 6.3730131 -2605.5866 0 198100 -2605.5866 -2605.5866 20.658574 17.071484 15.250176 29.654063 -2605.5866 0 198164 -2605.5866 -2605.5866 0.057562663 0.19579015 -0.29085484 0.26775268 -2605.5866 0 Loop time of 1.68941 on 1 procs for 410 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 = -2605.54533092 -2605.58659491 -2605.58659491 Force two-norm initial, final = 13.9829 0.000684029 Force max component initial, final = 11.3117 0.000194225 Final line search alpha, max atom move = 1 0.000194225 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 62.77 Neigh | 0.35453 | 0.35453 | 0.35453 | 0.0 | 20.99 Comm | 0.077302 | 0.077302 | 0.077302 | 0.0 | 4.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.03 Other | | 0.1964 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 170 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 : 198164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198164 -2606.0359 -2606.0359 -3072.0597 7981.8734 -8099.5069 -9098.5457 -2606.0359 0 198200 -2606.0483 -2606.0483 -280.83574 286.37727 -466.16045 -662.72405 -2606.0483 0 198300 -2606.0492 -2606.0492 -37.937737 60.308145 91.183788 -265.30515 -2606.0492 0 198400 -2606.0492 -2606.0492 1.3550452 5.9524315 4.1607627 -6.0480586 -2606.0492 0 198500 -2606.0492 -2606.0492 8.1094828 10.652609 11.858601 1.8172378 -2606.0492 0 198600 -2606.0492 -2606.0492 -1.5371633 -0.24965541 -5.1664461 0.80461179 -2606.0492 0 198651 -2606.0492 -2606.0492 -0.04527462 -0.014044143 -0.40561165 0.28383193 -2606.0492 0 Loop time of 1.85004 on 1 procs for 487 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 = -2606.03589857 -2606.04918677 -2606.04918677 Force two-norm initial, final = 9.98252 0.000486838 Force max component initial, final = 6.07483 0.000270836 Final line search alpha, max atom move = 1 0.000270836 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 73.22 Neigh | 0.23962 | 0.23962 | 0.23962 | 0.0 | 12.95 Comm | 0.085823 | 0.085823 | 0.085823 | 0.0 | 4.64 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.03 Other | | 0.1692 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 152 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 : 198651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198651 -2605.9034 -2605.9034 1408.8692 8395.5549 -7484.0619 3315.1148 -2605.9034 0 198700 -2605.9054 -2605.9054 98.054655 -121.7676 258.90016 157.0314 -2605.9054 0 198800 -2605.9055 -2605.9055 -10.214671 27.369755 -5.3337291 -52.680037 -2605.9055 0 198900 -2605.9055 -2605.9055 1.6424262 -12.272753 10.326967 6.8730641 -2605.9055 0 199000 -2605.9055 -2605.9055 0.19998056 0.61789475 0.11846556 -0.13641863 -2605.9055 0 199100 -2605.9055 -2605.9055 -0.00040075184 -0.001523103 -0.00086851598 0.0011893635 -2605.9055 0 199200 -2605.9055 -2605.9055 -0.00018415077 -0.00019982769 -0.00030154227 -5.1082341e-05 -2605.9055 0 199291 -2605.9055 -2605.9055 5.985119e-06 5.0754337e-06 5.8964134e-06 6.9835098e-06 -2605.9055 0 Loop time of 2.17567 on 1 procs for 640 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 = -2605.90338785 -2605.905474 -2605.905474 Force two-norm initial, final = 7.85579 7.73436e-09 Force max component initial, final = 5.60484 4.66215e-09 Final line search alpha, max atom move = 1 4.66215e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6334 | 1.6334 | 1.6334 | 0.0 | 75.07 Neigh | 0.21315 | 0.21315 | 0.21315 | 0.0 | 9.80 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 5.26 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.03 Other | | 0.2138 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199291 -2605.0174 -2605.0174 6578.1584 8031.6071 -6231.5514 17934.419 -2605.0174 0 199300 -2605.0488 -2605.0488 -7095.0116 -997.66608 -5407.8886 -14879.48 -2605.0488 0 199400 -2605.0586 -2605.0586 -62.93091 -164.8085 -4.6386075 -19.345623 -2605.0586 0 199500 -2605.0588 -2605.0588 -91.787487 -159.55209 -10.305886 -105.50448 -2605.0588 0 199600 -2605.0588 -2605.0588 -1.9229947 -5.8304451 -0.45307603 0.51453696 -2605.0588 0 199700 -2605.0588 -2605.0588 -0.69582953 -0.98323194 -0.57044821 -0.53380844 -2605.0588 0 199800 -2605.0588 -2605.0588 -0.3421285 -0.19045812 -0.68866938 -0.14725799 -2605.0588 0 199893 -2605.0588 -2605.0588 0.046563681 -0.016619504 -0.0024864967 0.15879704 -2605.0588 0 Loop time of 2.22348 on 1 procs for 602 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 = -2605.01743208 -2605.05875736 -2605.05875736 Force two-norm initial, final = 14.4269 0.000183962 Force max component initial, final = 11.9735 0.000106011 Final line search alpha, max atom move = 1 0.000106011 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5423 | 1.5423 | 1.5423 | 0.0 | 69.36 Neigh | 0.39392 | 0.39392 | 0.39392 | 0.0 | 17.72 Comm | 0.076402 | 0.076402 | 0.076402 | 0.0 | 3.44 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.03 Other | | 0.21 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 162 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 : 199893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199893 -2603.4674 -2603.4674 11728.92 6791.0868 -4455.4558 32851.128 -2603.4674 0 199900 -2603.557 -2603.557 1670.7196 -1193.99 2388.0511 3818.0977 -2603.557 0 200000 -2603.5956 -2603.5956 -94.212913 -306.99115 275.53217 -251.17977 -2603.5956 0 200100 -2603.5964 -2603.5964 -94.988249 -71.407984 -48.554903 -165.00186 -2603.5964 0 200200 -2603.5964 -2603.5964 8.2017251 7.5268868 8.7977767 8.280512 -2603.5964 0 200300 -2603.5964 -2603.5964 -17.931306 -27.899379 -24.732739 -1.1617997 -2603.5964 0 200336 -2603.5964 -2603.5964 0.40596544 0.71083426 0.92962258 -0.42256051 -2603.5964 0 Loop time of 1.93908 on 1 procs for 443 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 = -2603.46741894 -2603.5963736 -2603.5963736 Force two-norm initial, final = 23.929 0.00121416 Force max component initial, final = 21.9369 0.000621059 Final line search alpha, max atom move = 1 0.000621059 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 58.77 Neigh | 0.52264 | 0.52264 | 0.52264 | 0.0 | 26.95 Comm | 0.067081 | 0.067081 | 0.067081 | 0.0 | 3.46 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Other | | 0.209 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 242 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 : 200336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200336 -2601.5232 -2601.5232 15495.96 5000.7877 -2699.5163 44186.61 -2601.5232 0 200400 -2601.7366 -2601.7366 288.04096 -311.90094 587.96075 588.06306 -2601.7366 0 200500 -2601.7418 -2601.7418 370.06149 -245.83746 613.66748 742.35447 -2601.7418 0 200600 -2601.7421 -2601.7421 48.601948 4.1797066 62.338079 79.28806 -2601.7421 0 200700 -2601.7421 -2601.7421 10.419241 8.6244949 12.709607 9.9236213 -2601.7421 0 200800 -2601.7421 -2601.7421 -4.706584 -0.43691075 -10.458594 -3.2242468 -2601.7421 0 200900 -2601.7421 -2601.7421 -1.5271856 1.4411439 0.31248857 -6.3351892 -2601.7421 0 200941 -2601.7421 -2601.7421 -0.064850691 0.74424185 -0.71065246 -0.22814146 -2601.7421 0 Loop time of 2.68137 on 1 procs for 605 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 = -2601.52321894 -2601.74207194 -2601.74207194 Force two-norm initial, final = 31.526 0.000792613 Force max component initial, final = 29.5175 0.000497458 Final line search alpha, max atom move = 1 0.000497458 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8095 | 1.8095 | 1.8095 | 0.0 | 67.48 Neigh | 0.49958 | 0.49958 | 0.49958 | 0.0 | 18.63 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 4.08 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.03 Other | | 0.262 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 202 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 : 200941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200941 -2599.4689 -2599.4689 16959.639 2721.5031 -1399.9622 49557.376 -2599.4689 0 201000 -2599.7309 -2599.7309 -374.24003 -39.721917 -2455.7336 1372.7355 -2599.7309 0 201100 -2599.7348 -2599.7348 -7.0077964 -230.17074 213.05598 -3.9086265 -2599.7348 0 201200 -2599.7349 -2599.7349 18.661985 12.776351 14.124366 29.085236 -2599.7349 0 201300 -2599.7349 -2599.7349 -5.7985561 -16.932784 -16.107995 15.645111 -2599.7349 0 201400 -2599.7349 -2599.7349 0.30975875 0.93280667 0.237183 -0.24071341 -2599.7349 0 201500 -2599.7349 -2599.7349 0.57070085 -0.73092016 1.9143901 0.52863258 -2599.7349 0 201600 -2599.7349 -2599.7349 0.4418273 0.56439643 0.67230547 0.088779989 -2599.7349 0 201700 -2599.7349 -2599.7349 0.077668501 0.15170207 0.016112067 0.065191366 -2599.7349 0 201800 -2599.7349 -2599.7349 0.00035567354 -0.00089371118 0.0020961381 -0.00013540627 -2599.7349 0 201844 -2599.7349 -2599.7349 4.8245489e-05 0.00041141203 -0.0009661418 0.00069946624 -2599.7349 0 Loop time of 4.11231 on 1 procs for 903 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 = -2599.46892045 -2599.73487695 -2599.73487695 Force two-norm initial, final = 35.143 9.32444e-07 Force max component initial, final = 33.1219 6.46073e-07 Final line search alpha, max atom move = 1 6.46073e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9661 | 2.9661 | 2.9661 | 0.0 | 72.13 Neigh | 0.55103 | 0.55103 | 0.55103 | 0.0 | 13.40 Comm | 0.12767 | 0.12767 | 0.12767 | 0.0 | 3.10 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.03 Other | | 0.4658 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 187 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 : 201844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201844 -2597.4901 -2597.4901 16941.941 799.58615 -458.98535 50485.222 -2597.4901 0 201900 -2597.7498 -2597.7498 -9576.4424 -6869.6171 -11244.132 -10615.578 -2597.7498 0 202000 -2597.7588 -2597.7588 -18.243168 -24.091862 -24.615379 -6.0222623 -2597.7588 0 202100 -2597.7588 -2597.7588 -23.515179 -30.684962 -24.61395 -15.246626 -2597.7588 0 202200 -2597.7588 -2597.7588 -1.5994237 -1.0105543 -2.2361049 -1.5516119 -2597.7588 0 202300 -2597.7588 -2597.7588 -0.0020998763 -0.012243267 -0.03561096 0.041554598 -2597.7588 0 202400 -2597.7588 -2597.7588 0.049650032 0.082504629 0.025296752 0.041148714 -2597.7588 0 202412 -2597.7588 -2597.7588 0.015055612 0.020102536 0.012806195 0.012258105 -2597.7588 0 Loop time of 2.66376 on 1 procs for 568 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 = -2597.49005142 -2597.75881506 -2597.75881506 Force two-norm initial, final = 35.7027 2.63311e-05 Force max component initial, final = 33.7611 1.34527e-05 Final line search alpha, max atom move = 1 1.34527e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7373 | 1.7373 | 1.7373 | 0.0 | 65.22 Neigh | 0.61413 | 0.61413 | 0.61413 | 0.0 | 23.05 Comm | 0.097559 | 0.097559 | 0.097559 | 0.0 | 3.66 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.03 Other | | 0.2137 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 190 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 : 202412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202412 -2595.6842 -2595.6842 15892.341 -563.82748 -23.986428 48264.837 -2595.6842 0 202500 -2595.9214 -2595.9214 2.6729887 556.0517 -372.40653 -175.62621 -2595.9214 0 202600 -2595.9256 -2595.9256 -99.951397 -144.26979 -13.350112 -142.23429 -2595.9256 0 202700 -2595.9257 -2595.9257 36.093713 53.329447 100.4965 -45.544803 -2595.9257 0 202800 -2595.9257 -2595.9257 -31.116255 -16.009124 6.5760488 -83.915689 -2595.9257 0 202900 -2595.9257 -2595.9257 -4.1904329 -0.62142716 0.87505017 -12.824922 -2595.9257 0 202923 -2595.9257 -2595.9257 0.36946381 0.15698901 -0.19471101 1.1461134 -2595.9257 0 Loop time of 2.45385 on 1 procs for 511 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 = -2595.68415946 -2595.92571518 -2595.92571518 Force two-norm initial, final = 34.0798 0.00129531 Force max component initial, final = 32.2953 0.000766863 Final line search alpha, max atom move = 1 0.000766863 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5464 | 1.5464 | 1.5464 | 0.0 | 63.02 Neigh | 0.5224 | 0.5224 | 0.5224 | 0.0 | 21.29 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 6.04 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.03 Other | | 0.2359 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 216 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 : 202923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202923 -2594.0913 -2594.0913 14146.969 -1454.8814 158.05901 43737.729 -2594.0913 0 203000 -2594.2881 -2594.2881 -1020.1691 -1290.0566 -669.54543 -1100.9052 -2594.2881 0 203100 -2594.2901 -2594.2901 179.34501 1111.2501 -476.70517 -96.509932 -2594.2901 0 203200 -2594.2903 -2594.2903 -20.295236 -44.031971 -13.512135 -3.3416 -2594.2903 0 203300 -2594.2903 -2594.2903 1.3678154 0.76437616 0.49298162 2.8460883 -2594.2903 0 203400 -2594.2903 -2594.2903 -1.1420771 -1.5811938 -1.9620911 0.11705371 -2594.2903 0 203500 -2594.2903 -2594.2903 0.44337332 1.8378754 -1.487368 0.97961248 -2594.2903 0 203600 -2594.2903 -2594.2903 -0.052897798 -0.50180108 0.37813105 -0.035023363 -2594.2903 0 203700 -2594.2903 -2594.2903 -0.17470758 -0.60630888 -0.48643673 0.56862287 -2594.2903 0 203800 -2594.2903 -2594.2903 -0.00022777221 0.0012576245 0.00040502872 -0.0023459698 -2594.2903 0 203900 -2594.2903 -2594.2903 0.0047610951 0.0058727571 0.0041764568 0.0042340714 -2594.2903 0 204000 -2594.2903 -2594.2903 -4.8359018e-07 -9.7575957e-06 -1.1512489e-05 1.9819314e-05 -2594.2903 0 204100 -2594.2903 -2594.2903 1.6980714e-07 1.699913e-07 1.4274804e-07 1.9668207e-07 -2594.2903 0 204136 -2594.2903 -2594.2903 -4.2030885e-07 -5.3050408e-07 2.5550373e-07 -9.8592619e-07 -2594.2903 0 Loop time of 4.56168 on 1 procs for 1213 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 = -2594.09128615 -2594.29027472 -2594.29027472 Force two-norm initial, final = 30.8787 8.22056e-10 Force max component initial, final = 29.283 6.60075e-10 Final line search alpha, max atom move = 1 6.60075e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5004 | 3.5004 | 3.5004 | 0.0 | 76.73 Neigh | 0.38399 | 0.38399 | 0.38399 | 0.0 | 8.42 Comm | 0.19317 | 0.19317 | 0.19317 | 0.0 | 4.23 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.04 Other | | 0.4821 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 177 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 : 204136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204136 -2592.7227 -2592.7227 12469.749 -1634.8275 415.78816 38628.286 -2592.7227 0 204200 -2592.8742 -2592.8742 -191.91963 82.125895 57.38118 -715.26597 -2592.8742 0 204300 -2592.8769 -2592.8769 -139.0621 -150.31955 -196.20133 -70.665425 -2592.8769 0 204400 -2592.8769 -2592.8769 33.240089 43.648961 22.848459 33.222846 -2592.8769 0 204500 -2592.8769 -2592.8769 -24.402376 2.0669687 -26.991104 -48.282992 -2592.8769 0 204600 -2592.8769 -2592.8769 1.4876753 4.2584678 0.21303702 -0.0084787994 -2592.8769 0 204700 -2592.8769 -2592.8769 0.066584609 -0.080614716 0.66687673 -0.38650819 -2592.8769 0 204722 -2592.8769 -2592.8769 -0.60037117 -1.1019039 -0.44679512 -0.2524145 -2592.8769 0 Loop time of 2.86804 on 1 procs for 586 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 = -2592.72271864 -2592.87694425 -2592.87694425 Force two-norm initial, final = 27.2468 0.000961414 Force max component initial, final = 25.8762 0.000738546 Final line search alpha, max atom move = 1 0.000738546 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8371 | 1.8371 | 1.8371 | 0.0 | 64.05 Neigh | 0.6421 | 0.6421 | 0.6421 | 0.0 | 22.39 Comm | 0.13859 | 0.13859 | 0.13859 | 0.0 | 4.83 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.03 Other | | 0.2492 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 247 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 : 204722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204722 -2591.5733 -2591.5733 10304.346 -2183.1278 399.07025 32697.097 -2591.5733 0 204800 -2591.6837 -2591.6837 -23.109139 -2424.0285 -751.97838 3106.6794 -2591.6837 0 204900 -2591.6854 -2591.6854 75.063238 87.470316 50.29377 87.425629 -2591.6854 0 205000 -2591.6854 -2591.6854 9.3908727 8.9013309 32.282923 -13.011636 -2591.6854 0 205100 -2591.6854 -2591.6854 -13.925465 -8.8564852 -14.32324 -18.59667 -2591.6854 0 205200 -2591.6854 -2591.6854 -2.9287355 -3.4307615 -0.93504421 -4.4204009 -2591.6854 0 205300 -2591.6854 -2591.6854 -0.025817783 -0.040963779 -0.038045029 0.0015554574 -2591.6854 0 205400 -2591.6854 -2591.6854 0.0006354414 0.0029124068 0.0007869617 -0.0017930443 -2591.6854 0 205500 -2591.6854 -2591.6854 1.9000684e-07 7.2677835e-08 2.4462752e-07 2.5271518e-07 -2591.6854 0 205528 -2591.6854 -2591.6854 1.2596281e-07 7.8200952e-07 2.2865626e-07 -6.3277736e-07 -2591.6854 0 Loop time of 3.47533 on 1 procs for 806 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 = -2591.57328841 -2591.68539097 -2591.68539097 Force two-norm initial, final = 23.0863 7.06752e-10 Force max component initial, final = 21.9137 5.24354e-10 Final line search alpha, max atom move = 1 5.24354e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4901 | 2.4901 | 2.4901 | 0.0 | 71.65 Neigh | 0.46355 | 0.46355 | 0.46355 | 0.0 | 13.34 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 4.06 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.03 Other | | 0.3792 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 204 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 : 205528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205528 -2590.633 -2590.633 8497.895 -1923.3228 427.57822 26989.429 -2590.633 0 205600 -2590.7085 -2590.7085 -494.51651 -1787.0284 127.24694 176.2319 -2590.7085 0 205700 -2590.7102 -2590.7102 37.559106 3.4105513 83.268817 25.997949 -2590.7102 0 205800 -2590.7102 -2590.7102 -41.757992 -42.176439 -88.417902 5.3203651 -2590.7102 0 205900 -2590.7102 -2590.7102 0.39917278 3.5373691 0.1494792 -2.4893299 -2590.7102 0 206000 -2590.7102 -2590.7102 0.24440948 -0.02644282 0.62827149 0.13139977 -2590.7102 0 206100 -2590.7102 -2590.7102 0.059837148 -0.075012785 0.084255191 0.17026904 -2590.7102 0 206136 -2590.7102 -2590.7102 0.045233366 0.084095298 0.0049955785 0.046609222 -2590.7102 0 Loop time of 2.70292 on 1 procs for 608 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 = -2590.63296243 -2590.71017651 -2590.71017651 Force two-norm initial, final = 19.0499 7.88618e-05 Force max component initial, final = 18.0961 5.64073e-05 Final line search alpha, max atom move = 1 5.64073e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9671 | 1.9671 | 1.9671 | 0.0 | 72.78 Neigh | 0.42245 | 0.42245 | 0.42245 | 0.0 | 15.63 Comm | 0.093008 | 0.093008 | 0.093008 | 0.0 | 3.44 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.04 Other | | 0.2192 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206136 -2589.8924 -2589.8924 6453.3971 -1973.8291 207.93076 21126.09 -2589.8924 0 206200 -2589.9398 -2589.9398 558.72851 -1190.4203 2254.0973 612.5086 -2589.9398 0 206300 -2589.9408 -2589.9408 92.871751 65.579719 279.96282 -66.927284 -2589.9408 0 206400 -2589.9408 -2589.9408 -3.7052087 -32.196477 6.4991241 14.581726 -2589.9408 0 206500 -2589.9408 -2589.9408 -1.3858275 0.64250173 -1.0495395 -3.7504446 -2589.9408 0 206600 -2589.9408 -2589.9408 2.1547912 4.3761964 2.5005463 -0.41236893 -2589.9408 0 206611 -2589.9408 -2589.9408 -0.71855015 -1.3747067 -0.15529667 -0.62564707 -2589.9408 0 Loop time of 2.37535 on 1 procs for 475 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 = -2589.89241847 -2589.94083653 -2589.94083653 Force two-norm initial, final = 14.9383 0.00126149 Force max component initial, final = 14.1699 0.000922347 Final line search alpha, max atom move = 1 0.000922347 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 62.30 Neigh | 0.56966 | 0.56966 | 0.56966 | 0.0 | 23.98 Comm | 0.11907 | 0.11907 | 0.11907 | 0.0 | 5.01 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.03 Other | | 0.2058 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 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 : 206611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206611 -2589.343 -2589.343 4681.9587 -1609.333 61.078889 15594.13 -2589.343 0 206700 -2589.3698 -2589.3698 455.88929 452.38138 604.62249 310.66401 -2589.3698 0 206800 -2589.3699 -2589.3699 -109.95799 -126.30978 -134.36856 -69.195641 -2589.3699 0 206900 -2589.3699 -2589.3699 -22.444337 -2.4248028 16.212311 -81.120521 -2589.3699 0 207000 -2589.3699 -2589.3699 0.0051737806 1.2776006 -1.4149177 0.15283841 -2589.3699 0 207001 -2589.3699 -2589.3699 0.039611452 -0.059453192 0.10289549 0.075392054 -2589.3699 0 Loop time of 1.90822 on 1 procs for 390 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 = -2589.34302622 -2589.36991721 -2589.36991721 Force two-norm initial, final = 11.0369 0.000328527 Force max component initial, final = 10.4625 6.90483e-05 Final line search alpha, max atom move = 1 6.90483e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 60.37 Neigh | 0.41172 | 0.41172 | 0.41172 | 0.0 | 21.58 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 6.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.03 Other | | 0.2249 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 175 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 : 207001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207001 -2588.9757 -2588.9757 3222.4018 -1037.0513 171.2812 10532.975 -2588.9757 0 207100 -2588.9879 -2588.9879 -116.80791 277.86063 102.71846 -731.00283 -2588.9879 0 207200 -2588.988 -2588.988 -17.442203 -27.435376 5.6626522 -30.553886 -2588.988 0 207300 -2588.988 -2588.988 -25.630441 -17.958031 -20.979544 -37.953749 -2588.988 0 207400 -2588.988 -2588.988 0.27975941 0.24221141 0.42049269 0.17657413 -2588.988 0 207500 -2588.988 -2588.988 0.30026191 0.20543365 0.26117865 0.43417341 -2588.988 0 207600 -2588.988 -2588.988 0.0020019993 -0.00044023564 0.00013781775 0.0063084157 -2588.988 0 207700 -2588.988 -2588.988 0.00018316734 0.00078166685 0.00060559948 -0.00083776432 -2588.988 0 207784 -2588.988 -2588.988 -1.3999615e-07 3.2731559e-07 -2.7104105e-07 -4.7626299e-07 -2588.988 0 Loop time of 3.39266 on 1 procs for 783 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 = -2588.97570513 -2588.98795819 -2588.98795819 Force two-norm initial, final = 7.44236 4.40777e-10 Force max component initial, final = 7.06832 3.19605e-10 Final line search alpha, max atom move = 1 3.19605e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4019 | 2.4019 | 2.4019 | 0.0 | 70.80 Neigh | 0.51046 | 0.51046 | 0.51046 | 0.0 | 15.05 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 2.96 Output | 0.012971 | 0.012971 | 0.012971 | 0.0 | 0.38 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.04 Other | | 0.3657 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 180 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 : 207784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207784 -2588.7859 -2588.7859 1705.3675 -375.41946 145.73578 5345.7863 -2588.7859 0 207800 -2588.7887 -2588.7887 8.0833839 34.356233 165.06158 -175.16766 -2588.7887 0 207900 -2588.7892 -2588.7892 23.205279 31.026249 -0.22481661 38.814405 -2588.7892 0 208000 -2588.7892 -2588.7892 -1.6369187 -2.886152 -1.1346003 -0.89000383 -2588.7892 0 208100 -2588.7892 -2588.7892 -3.7173998 -2.0631707 -0.66183569 -8.4271931 -2588.7892 0 208200 -2588.7892 -2588.7892 -1.3857474 -2.062134 -1.3848125 -0.71029562 -2588.7892 0 208300 -2588.7892 -2588.7892 0.095263672 0.025755191 0.49043457 -0.23039874 -2588.7892 0 208400 -2588.7892 -2588.7892 0.44327752 1.0994282 0.29218928 -0.061784889 -2588.7892 0 208500 -2588.7892 -2588.7892 0.42649307 0.59643675 0.37345481 0.30958765 -2588.7892 0 208600 -2588.7892 -2588.7892 -0.00076791956 -0.0054287773 -0.0015975363 0.004722555 -2588.7892 0 208700 -2588.7892 -2588.7892 -8.2293159e-06 -5.1589231e-05 -1.2000156e-05 3.8901439e-05 -2588.7892 0 208705 -2588.7892 -2588.7892 2.4499622e-06 1.8521981e-06 5.9829999e-06 -4.8531131e-07 -2588.7892 0 Loop time of 3.59234 on 1 procs for 921 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 = -2588.78593098 -2588.78922225 -2588.78922225 Force two-norm initial, final = 3.77504 5.59734e-09 Force max component initial, final = 3.5879 4.01586e-09 Final line search alpha, max atom move = 1 4.01586e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7592 | 2.7592 | 2.7592 | 0.0 | 76.81 Neigh | 0.34154 | 0.34154 | 0.34154 | 0.0 | 9.51 Comm | 0.14591 | 0.14591 | 0.14591 | 0.0 | 4.06 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.04 Other | | 0.344 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208705 -2588.7723 -2588.7723 302.84823 177.05898 67.529763 663.95596 -2588.7723 0 208800 -2588.7723 -2588.7723 1.0925857 2.8183053 2.3156756 -1.8562238 -2588.7723 0 208900 -2588.7723 -2588.7723 0.27438765 0.76708026 0.10810775 -0.05202506 -2588.7723 0 209000 -2588.7723 -2588.7723 0.0039303653 0.01022268 0.005597111 -0.004028695 -2588.7723 0 209100 -2588.7723 -2588.7723 5.4553353e-06 2.4392168e-05 5.5057323e-06 -1.3531894e-05 -2588.7723 0 209191 -2588.7723 -2588.7723 -1.7843104e-07 -2.6884593e-07 -7.8522575e-08 -1.8792462e-07 -2588.7723 0 Loop time of 0.93217 on 1 procs for 486 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.77229791 -2588.77233419 -2588.77233419 Force two-norm initial, final = 0.47572 2.45358e-10 Force max component initial, final = 0.445659 1.80456e-10 Final line search alpha, max atom move = 1 1.80456e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74023 | 0.74023 | 0.74023 | 0.0 | 79.41 Neigh | 0.048155 | 0.048155 | 0.048155 | 0.0 | 5.17 Comm | 0.037502 | 0.037502 | 0.037502 | 0.0 | 4.02 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.08 Other | | 0.1055 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209191 -2588.9339 -2588.9339 -1401.4983 286.56006 -142.34473 -4348.7102 -2588.9339 0 209200 -2588.9355 -2588.9355 1099.1799 393.09261 1731.8182 1172.6288 -2588.9355 0 209300 -2588.9361 -2588.9361 -44.366458 -20.57859 -68.397502 -44.123283 -2588.9361 0 209400 -2588.9361 -2588.9361 0.14327727 7.8098181 -10.198033 2.8180469 -2588.9361 0 209500 -2588.9361 -2588.9361 1.7590009 5.7286557 -0.4923332 0.040680053 -2588.9361 0 209600 -2588.9361 -2588.9361 -0.011335384 -0.022351347 0.071993513 -0.083648318 -2588.9361 0 209700 -2588.9361 -2588.9361 -9.7281478e-05 -9.8917667e-05 0.00044349042 -0.00063641719 -2588.9361 0 209800 -2588.9361 -2588.9361 -6.6638457e-05 -0.00011664262 -5.7202495e-05 -2.6070256e-05 -2588.9361 0 209900 -2588.9361 -2588.9361 3.0584704e-07 1.1333168e-06 -5.4900727e-08 -1.6087499e-07 -2588.9361 0 209944 -2588.9361 -2588.9361 1.279735e-06 2.6964925e-06 2.6475466e-06 -1.504834e-06 -2588.9361 0 Loop time of 2.84901 on 1 procs for 753 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 = -2588.93393851 -2588.93613678 -2588.93613678 Force two-norm initial, final = 3.06525 2.76911e-09 Force max component initial, final = 2.91897 1.80983e-09 Final line search alpha, max atom move = 1 1.80983e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1059 | 2.1059 | 2.1059 | 0.0 | 73.92 Neigh | 0.2624 | 0.2624 | 0.2624 | 0.0 | 9.21 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 4.22 Output | 0.016284 | 0.016284 | 0.016284 | 0.0 | 0.57 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.04 Other | | 0.3431 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209944 -2589.2721 -2589.2721 -2761.7275 884.99967 -142.70466 -9027.4775 -2589.2721 0 210000 -2589.2815 -2589.2815 472.03207 879.29181 651.26305 -114.45865 -2589.2815 0 210100 -2589.2817 -2589.2817 2.9626122 3.7810012 -20.944941 26.051776 -2589.2817 0 210200 -2589.2817 -2589.2817 0.45273286 -25.005084 8.5961845 17.767098 -2589.2817 0 210300 -2589.2817 -2589.2817 1.4429749 1.7683728 3.528693 -0.96814123 -2589.2817 0 210400 -2589.2817 -2589.2817 0.039530922 0.3465279 0.32462114 -0.55255628 -2589.2817 0 210500 -2589.2817 -2589.2817 0.010064489 0.011447347 0.008076727 0.010669393 -2589.2817 0 210600 -2589.2817 -2589.2817 0.00014680146 0.00026342822 0.00010565116 7.1325014e-05 -2589.2817 0 210693 -2589.2817 -2589.2817 -1.8264182e-07 1.1910788e-06 -1.1588233e-06 -5.8018103e-07 -2589.2817 0 Loop time of 2.9353 on 1 procs for 749 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 = -2589.27207008 -2589.28174063 -2589.28174063 Force two-norm initial, final = 6.37703 1.25185e-09 Force max component initial, final = 6.05907 7.99314e-10 Final line search alpha, max atom move = 1 7.99314e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0622 | 2.0622 | 2.0622 | 0.0 | 70.25 Neigh | 0.4562 | 0.4562 | 0.4562 | 0.0 | 15.54 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 3.51 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.03 Other | | 0.3128 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 192 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 : 210693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210693 -2589.792 -2589.792 -4203.8459 1154.5041 -158.14069 -13607.901 -2589.792 0 210700 -2589.8072 -2589.8072 138.14639 438.24636 -842.81572 819.00852 -2589.8072 0 210800 -2589.8144 -2589.8144 246.21534 413.91001 55.962476 268.77352 -2589.8144 0 210900 -2589.8145 -2589.8145 -17.636418 2.7809155 -25.419963 -30.270207 -2589.8145 0 211000 -2589.8145 -2589.8145 2.5948198 -8.6882893 19.648829 -3.1760799 -2589.8145 0 211100 -2589.8145 -2589.8145 0.34765489 0.14002398 0.64202786 0.26091284 -2589.8145 0 211200 -2589.8145 -2589.8145 0.0002219733 0.0019486956 -0.0027495762 0.0014668005 -2589.8145 0 211300 -2589.8145 -2589.8145 -0.00021179551 -0.00050103861 -3.8500079e-05 -9.5847843e-05 -2589.8145 0 211400 -2589.8145 -2589.8145 -2.5472386e-06 -2.4651131e-06 -2.4765793e-06 -2.7000236e-06 -2589.8145 0 211500 -2589.8145 -2589.8145 -6.978619e-08 -1.000802e-07 5.2566873e-08 -1.6184525e-07 -2589.8145 0 211501 -2589.8145 -2589.8145 9.866368e-08 -2.208884e-07 1.1906674e-07 3.978127e-07 -2589.8145 0 Loop time of 3.09959 on 1 procs for 808 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 = -2589.79200089 -2589.81449057 -2589.81449057 Force two-norm initial, final = 9.60544 3.43565e-10 Force max component initial, final = 9.13215 2.66968e-10 Final line search alpha, max atom move = 1 2.66968e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3406 | 2.3406 | 2.3406 | 0.0 | 75.51 Neigh | 0.33371 | 0.33371 | 0.33371 | 0.0 | 10.77 Comm | 0.12718 | 0.12718 | 0.12718 | 0.0 | 4.10 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.013366 | 0.013366 | 0.013366 | 0.0 | 0.43 Other | | 0.2844 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 144 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 : 211501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211501 -2590.5017 -2590.5017 -5707.3824 1390.4338 -291.43336 -18221.148 -2590.5017 0 211600 -2590.5423 -2590.5423 -0.91675604 228.40894 -238.22617 7.0669632 -2590.5423 0 211700 -2590.5426 -2590.5426 -46.437674 49.920886 -100.17233 -89.061578 -2590.5426 0 211800 -2590.5426 -2590.5426 -20.838269 20.611255 -67.522606 -15.603456 -2590.5426 0 211900 -2590.5426 -2590.5426 16.632261 20.078404 14.949438 14.868942 -2590.5426 0 212000 -2590.5426 -2590.5426 2.0332189 4.6597074 0.13781955 1.3021299 -2590.5426 0 212100 -2590.5426 -2590.5426 -0.41550767 -0.59364406 0.78703199 -1.4399109 -2590.5426 0 212200 -2590.5426 -2590.5426 -0.26650243 -0.49307747 -0.14235374 -0.16407607 -2590.5426 0 212300 -2590.5426 -2590.5426 0.014978028 0.066978523 0.048625827 -0.070670266 -2590.5426 0 212400 -2590.5426 -2590.5426 0.00036987326 0.0012093841 0.0015971601 -0.0016969244 -2590.5426 0 212500 -2590.5426 -2590.5426 1.0935359e-05 1.2544832e-05 2.6086643e-05 -5.8253979e-06 -2590.5426 0 212575 -2590.5426 -2590.5426 -9.5504318e-07 -4.0310819e-07 -1.8709302e-06 -5.9109119e-07 -2590.5426 0 Loop time of 4.16734 on 1 procs for 1074 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 = -2590.50167695 -2590.54263658 -2590.54263658 Force two-norm initial, final = 12.8529 2.63194e-09 Force max component initial, final = 12.2256 1.255e-09 Final line search alpha, max atom move = 1 1.255e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8951 | 2.8951 | 2.8951 | 0.0 | 69.47 Neigh | 0.66381 | 0.66381 | 0.66381 | 0.0 | 15.93 Comm | 0.22287 | 0.22287 | 0.22287 | 0.0 | 5.35 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.04 Other | | 0.3838 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 232 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 : 212575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212575 -2591.4106 -2591.4106 -7025.4994 1717.2154 -287.94062 -22505.773 -2591.4106 0 212600 -2591.4698 -2591.4698 -216.54487 -418.08437 -915.85461 684.30436 -2591.4698 0 212700 -2591.4749 -2591.4749 54.715448 377.61839 174.00777 -387.47982 -2591.4749 0 212800 -2591.4751 -2591.4751 -14.128759 -24.884327 -1.8810373 -15.620913 -2591.4751 0 212900 -2591.4751 -2591.4751 -1.4302964 -4.4940728 1.4622274 -1.2590437 -2591.4751 0 212935 -2591.4751 -2591.4751 -0.38765062 -0.33748261 -0.85000542 0.024536164 -2591.4751 0 Loop time of 1.69784 on 1 procs for 360 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 = -2591.41063199 -2591.47511502 -2591.47511502 Force two-norm initial, final = 15.89 0.00102197 Force max component initial, final = 15.0962 0.000569984 Final line search alpha, max atom move = 1 0.000569984 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.939 | 0.939 | 0.939 | 0.0 | 55.31 Neigh | 0.54767 | 0.54767 | 0.54767 | 0.0 | 32.26 Comm | 0.088142 | 0.088142 | 0.088142 | 0.0 | 5.19 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.03 Other | | 0.1224 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 190 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 : 212935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212935 -2592.5276 -2592.5276 -8589.7094 1623.809 -406.22174 -26986.715 -2592.5276 0 213000 -2592.6186 -2592.6186 -402.65687 -161.29879 -917.36291 -129.30891 -2592.6186 0 213100 -2592.6217 -2592.6217 66.650419 74.603657 58.162373 67.185226 -2592.6217 0 213200 -2592.6217 -2592.6217 -0.82998256 -43.411436 33.328415 7.5930732 -2592.6217 0 213300 -2592.6217 -2592.6217 0.75275211 0.38084003 0.98296725 0.89444907 -2592.6217 0 213400 -2592.6217 -2592.6217 0.0088875703 0.13761943 -0.35320711 0.2422504 -2592.6217 0 213424 -2592.6217 -2592.6217 -0.023411991 0.0051545075 0.10115322 -0.1765437 -2592.6217 0 Loop time of 1.84414 on 1 procs for 489 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 = -2592.52758336 -2592.62168386 -2592.62168386 Force two-norm initial, final = 19.0341 0.000223702 Force max component initial, final = 18.0957 0.00011838 Final line search alpha, max atom move = 1 0.00011838 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 69.74 Neigh | 0.35032 | 0.35032 | 0.35032 | 0.0 | 19.00 Comm | 0.041697 | 0.041697 | 0.041697 | 0.0 | 2.26 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.1652 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 154 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 : 213424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213424 -2593.8606 -2593.8606 -9972.5104 1542.7462 -345.10597 -31115.171 -2593.8606 0 213500 -2593.9871 -2593.9871 922.51683 951.50216 1763.9419 52.106454 -2593.9871 0 213600 -2593.9885 -2593.9885 -36.139565 -188.78307 -4.1036067 84.467984 -2593.9885 0 213700 -2593.9886 -2593.9886 -20.354887 109.80368 -102.69001 -68.178331 -2593.9886 0 213800 -2593.9886 -2593.9886 -1.4876137 -7.5037491 -8.8895904 11.930499 -2593.9886 0 213900 -2593.9886 -2593.9886 0.39591904 0.89277017 2.0502945 -1.7553075 -2593.9886 0 214000 -2593.9886 -2593.9886 0.19394969 0.045697755 -0.065721091 0.6018724 -2593.9886 0 214100 -2593.9886 -2593.9886 0.11869723 0.00034214523 -0.38515107 0.74090061 -2593.9886 0 214200 -2593.9886 -2593.9886 -0.055591718 -0.074584744 -0.054397586 -0.037792825 -2593.9886 0 214243 -2593.9886 -2593.9886 0.017857483 0.049632568 0.073838615 -0.069898734 -2593.9886 0 Loop time of 2.96258 on 1 procs for 819 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 = -2593.86055405 -2593.98857004 -2593.98857004 Force two-norm initial, final = 21.9454 8.08971e-05 Force max component initial, final = 20.8554 4.94706e-05 Final line search alpha, max atom move = 1 4.94706e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1073 | 2.1073 | 2.1073 | 0.0 | 71.13 Neigh | 0.46351 | 0.46351 | 0.46351 | 0.0 | 15.65 Comm | 0.13632 | 0.13632 | 0.13632 | 0.0 | 4.60 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.03 Other | | 0.2542 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 216 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 : 214243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214243 -2595.4114 -2595.4114 -11380.612 1101.217 -321.43251 -34921.622 -2595.4114 0 214300 -2595.5718 -2595.5718 1512.3617 -1502.7363 1644.8615 4394.9599 -2595.5718 0 214400 -2595.577 -2595.577 35.675616 120.22379 -196.64306 183.44612 -2595.577 0 214500 -2595.5771 -2595.5771 6.94321 91.201763 50.833099 -121.20523 -2595.5771 0 214600 -2595.5771 -2595.5771 -10.455835 -10.170898 -11.28297 -9.913639 -2595.5771 0 214700 -2595.5771 -2595.5771 0.23997506 -1.0903098 2.1107841 -0.30054909 -2595.5771 0 214800 -2595.5771 -2595.5771 0.14732659 -1.2568694 -0.22630628 1.9251555 -2595.5771 0 214900 -2595.5771 -2595.5771 -0.019216767 0.96974852 -0.15573658 -0.87166224 -2595.5771 0 215000 -2595.5771 -2595.5771 0.033988047 0.031119954 0.037114101 0.033730086 -2595.5771 0 215100 -2595.5771 -2595.5771 0.00020892912 0.00050339748 1.0535197e-05 0.00011285468 -2595.5771 0 215200 -2595.5771 -2595.5771 1.7196737e-06 3.7778795e-06 3.0787461e-06 -1.6976044e-06 -2595.5771 0 215300 -2595.5771 -2595.5771 -8.3186473e-09 -4.4456445e-08 1.1427221e-08 8.0732826e-09 -2595.5771 0 215309 -2595.5771 -2595.5771 3.0201558e-08 -8.6069592e-08 1.0732597e-08 1.6594167e-07 -2595.5771 0 Loop time of 3.94681 on 1 procs for 1066 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 = -2595.41144121 -2595.57710996 -2595.57710996 Force two-norm initial, final = 24.6279 1.43628e-10 Force max component initial, final = 23.3956 1.11174e-10 Final line search alpha, max atom move = 1 1.11174e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8721 | 2.8721 | 2.8721 | 0.0 | 72.77 Neigh | 0.50341 | 0.50341 | 0.50341 | 0.0 | 12.75 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 4.28 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.03 Other | | 0.4008 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 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 : 215309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215309 -2597.1704 -2597.1704 -12409.478 695.082 23.138958 -37946.654 -2597.1704 0 215400 -2597.3697 -2597.3697 -1864.3591 -6470.3354 -407.96627 1285.2243 -2597.3697 0 215500 -2597.3705 -2597.3705 -89.832657 -167.44299 19.59743 -121.65241 -2597.3705 0 215600 -2597.3706 -2597.3706 -10.81057 -11.825855 16.380983 -36.986837 -2597.3706 0 215700 -2597.3706 -2597.3706 -0.98963726 -1.9433159 -0.46783816 -0.55775776 -2597.3706 0 215800 -2597.3706 -2597.3706 0.15177211 0.16789388 -0.12348884 0.4109113 -2597.3706 0 215900 -2597.3706 -2597.3706 -1.1242373 -0.85248471 -1.2536926 -1.2665346 -2597.3706 0 215914 -2597.3706 -2597.3706 0.077090127 -0.14632744 0.16979915 0.20779867 -2597.3706 0 Loop time of 2.54614 on 1 procs for 605 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 = -2597.17035643 -2597.37058922 -2597.37058922 Force two-norm initial, final = 26.7779 0.000267616 Force max component initial, final = 25.4086 0.000139145 Final line search alpha, max atom move = 1 0.000139145 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6911 | 1.6911 | 1.6911 | 0.0 | 66.42 Neigh | 0.55221 | 0.55221 | 0.55221 | 0.0 | 21.69 Comm | 0.055875 | 0.055875 | 0.055875 | 0.0 | 2.19 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.017378 | 0.017378 | 0.017378 | 0.0 | 0.68 Other | | 0.2294 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 206 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 : 215914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215914 -2599.095 -2599.095 -13288.399 -386.34484 408.5916 -39887.443 -2599.095 0 216000 -2599.3181 -2599.3181 -863.76109 222.36477 -604.39817 -2209.2499 -2599.3181 0 216100 -2599.3208 -2599.3208 32.1631 18.240468 27.865143 50.38369 -2599.3208 0 216200 -2599.3209 -2599.3209 -44.354942 16.317001 -14.042073 -135.33976 -2599.3209 0 216300 -2599.3209 -2599.3209 -2.5133797 -4.910036 -3.0123056 0.3822024 -2599.3209 0 216400 -2599.3209 -2599.3209 -1.0214355 -1.0333099 0.11799017 -2.1489867 -2599.3209 0 216500 -2599.3209 -2599.3209 -0.13813097 0.53151002 -0.4693671 -0.47653583 -2599.3209 0 216509 -2599.3209 -2599.3209 -0.083919127 -0.22880656 -0.20653202 0.18358121 -2599.3209 0 Loop time of 2.55811 on 1 procs for 595 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 = -2599.0950209 -2599.32087741 -2599.32087741 Force two-norm initial, final = 28.1727 0.000313599 Force max component initial, final = 26.6929 0.000153011 Final line search alpha, max atom move = 1 0.000153011 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6532 | 1.6532 | 1.6532 | 0.0 | 64.63 Neigh | 0.4865 | 0.4865 | 0.4865 | 0.0 | 19.02 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 5.87 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.03 Other | | 0.2672 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 225 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 : 216509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216509 -2601.0966 -2601.0966 -13512.755 -1732.3517 1047.0475 -39852.961 -2601.0966 0 216600 -2601.3241 -2601.3241 -101.45108 8.613094 -229.01822 -83.948116 -2601.3241 0 216700 -2601.3264 -2601.3264 -17.688351 23.267013 -11.977176 -64.35489 -2601.3264 0 216800 -2601.3265 -2601.3265 90.186233 88.659667 57.067297 124.83174 -2601.3265 0 216900 -2601.3265 -2601.3265 4.513238 3.3120055 5.2276157 5.0000928 -2601.3265 0 217000 -2601.3265 -2601.3265 0.096683536 0.18980536 0.37684748 -0.27660223 -2601.3265 0 Loop time of 2.2631 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 = -2601.09658283 -2601.32648072 -2601.32648072 Force two-norm initial, final = 28.2099 0.000493384 Force max component initial, final = 26.6541 0.000251904 Final line search alpha, max atom move = 1 0.000251904 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4308 | 1.4308 | 1.4308 | 0.0 | 63.22 Neigh | 0.48641 | 0.48641 | 0.48641 | 0.0 | 21.49 Comm | 0.12359 | 0.12359 | 0.12359 | 0.0 | 5.46 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.03 Other | | 0.2215 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 221 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 : 217000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217000 -2603.0216 -2603.0216 -12839.493 -3500.542 1991.5432 -37009.479 -2603.0216 0 217100 -2603.2206 -2603.2206 244.41929 760.31583 -120.84755 93.789604 -2603.2206 0 217200 -2603.2215 -2603.2215 -122.85643 -91.906391 -97.414962 -179.24794 -2603.2215 0 217300 -2603.2215 -2603.2215 -23.714439 -62.285191 -14.4074 5.5492746 -2603.2215 0 217400 -2603.2215 -2603.2215 -31.371601 -66.66117 -28.107636 0.65400331 -2603.2215 0 217500 -2603.2215 -2603.2215 1.9259334 2.9734004 -0.21500767 3.0194075 -2603.2215 0 217590 -2603.2215 -2603.2215 -0.051438307 -0.18562528 -0.036832836 0.0681432 -2603.2215 0 Loop time of 2.60004 on 1 procs for 590 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 = -2603.02155247 -2603.22151332 -2603.22151332 Force two-norm initial, final = 26.328 0.000226182 Force max component initial, final = 24.7381 0.000124001 Final line search alpha, max atom move = 1 0.000124001 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6057 | 1.6057 | 1.6057 | 0.0 | 61.76 Neigh | 0.58747 | 0.58747 | 0.58747 | 0.0 | 22.59 Comm | 0.19017 | 0.19017 | 0.19017 | 0.0 | 7.31 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.03 Other | | 0.2158 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 245 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 : 217590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217590 -2604.6419 -2604.6419 -10607.586 -5354.911 3527.2125 -29995.061 -2604.6419 0 217600 -2604.7488 -2604.7488 316.18317 -1758.5372 6821.3933 -4114.3066 -2604.7488 0 217700 -2604.7719 -2604.7719 7.5370325 518.00269 174.96943 -670.36102 -2604.7719 0 217800 -2604.7732 -2604.7732 -13.591756 10.733529 12.475154 -63.983949 -2604.7732 0 217900 -2604.7732 -2604.7732 -16.702504 -17.239613 -43.84576 10.97786 -2604.7732 0 218000 -2604.7732 -2604.7732 -1.7064203 1.2537315 -9.3090224 2.9360298 -2604.7732 0 218098 -2604.7732 -2604.7732 1.3293323 2.8233782 1.0904201 0.074198714 -2604.7732 0 Loop time of 2.29692 on 1 procs for 508 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 = -2604.64187789 -2604.77319042 -2604.77319042 Force two-norm initial, final = 21.6869 0.0020599 Force max component initial, final = 20.039 0.00188544 Final line search alpha, max atom move = 1 0.00188544 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3561 | 1.3561 | 1.3561 | 0.0 | 59.04 Neigh | 0.59387 | 0.59387 | 0.59387 | 0.0 | 25.85 Comm | 0.10473 | 0.10473 | 0.10473 | 0.0 | 4.56 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.03 Other | | 0.2413 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 238 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 : 218098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218098 -2605.6948 -2605.6948 -6988.2494 -7139.3529 5276.2649 -19101.66 -2605.6948 0 218100 -2605.6986 -2605.6986 -3734.7126 -4076.8158 -7094.9055 -32.416501 -2605.6986 0 218200 -2605.7468 -2605.7468 367.09678 42.258154 700.93694 358.09524 -2605.7468 0 218300 -2605.7469 -2605.7469 21.73848 -1.4360269 34.156917 32.494549 -2605.7469 0 218400 -2605.7469 -2605.7469 -3.9515679 7.7747787 -1.5264984 -18.102984 -2605.7469 0 218500 -2605.7469 -2605.7469 7.4172515 6.4346828 9.0445425 6.7725292 -2605.7469 0 218600 -2605.7469 -2605.7469 0.32895206 0.52460346 0.27603773 0.18621498 -2605.7469 0 218633 -2605.7469 -2605.7469 0.20474258 0.18615376 0.13604406 0.29202993 -2605.7469 0 Loop time of 2.16975 on 1 procs for 535 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 = -2605.69478473 -2605.74694293 -2605.74694293 Force two-norm initial, final = 14.7837 0.000266128 Force max component initial, final = 12.7563 0.000195033 Final line search alpha, max atom move = 1 0.000195033 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 71.30 Neigh | 0.31082 | 0.31082 | 0.31082 | 0.0 | 14.33 Comm | 0.15451 | 0.15451 | 0.15451 | 0.0 | 7.12 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.1566 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 158 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 : 218633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218633 -2606.0188 -2606.0188 -2316.3421 -8376.3027 7200.5029 -5773.2266 -2606.0188 0 218700 -2606.0237 -2606.0237 -75.303739 74.028722 -69.072371 -230.86757 -2606.0237 0 218800 -2606.0239 -2606.0239 -29.17169 -46.874247 -18.033359 -22.607464 -2606.0239 0 218900 -2606.0239 -2606.0239 2.3659968 5.0932943 -6.9419439 8.94664 -2606.0239 0 219000 -2606.0239 -2606.0239 2.0918479 1.6264766 2.1620746 2.4869924 -2606.0239 0 219100 -2606.0239 -2606.0239 0.024190818 -0.13135569 -0.12588667 0.32981482 -2606.0239 0 219200 -2606.0239 -2606.0239 0.18824659 -0.2214485 0.21306523 0.57312304 -2606.0239 0 219300 -2606.0239 -2606.0239 0.055027254 -0.031452069 0.071941409 0.12459242 -2606.0239 0 219400 -2606.0239 -2606.0239 -0.060611631 -0.069147149 -0.041410323 -0.07127742 -2606.0239 0 219478 -2606.0239 -2606.0239 -0.00042191738 -0.0008066859 -0.0027327563 0.0022736901 -2606.0239 0 Loop time of 2.87092 on 1 procs for 845 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 = -2606.01880915 -2606.02387714 -2606.02387714 Force two-norm initial, final = 8.42208 2.49132e-06 Force max component initial, final = 5.59239 1.82401e-06 Final line search alpha, max atom move = 1 1.82401e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2513 | 2.2513 | 2.2513 | 0.0 | 78.42 Neigh | 0.25137 | 0.25137 | 0.25137 | 0.0 | 8.76 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 3.85 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.017306 | 0.017306 | 0.017306 | 0.0 | 0.60 Other | | 0.2403 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219478 -2605.6578 -2605.6578 2603.9113 -8384.7465 8520.0037 7676.4766 -2605.6578 0 219500 -2605.666 -2605.666 -1016.4221 -415.57731 -1800.8236 -832.86534 -2605.666 0 219600 -2605.6668 -2605.6668 -42.228742 -160.36579 0.41944452 33.260123 -2605.6668 0 219700 -2605.6668 -2605.6668 3.7867448 15.665698 15.419739 -19.725203 -2605.6668 0 219800 -2605.6668 -2605.6668 -0.95616066 -0.23617622 -1.5522351 -1.0800706 -2605.6668 0 219900 -2605.6668 -2605.6668 0.0007193477 -0.18098662 0.6348954 -0.45175074 -2605.6668 0 219987 -2605.6668 -2605.6668 0.079736124 0.074224528 0.10752122 0.057462629 -2605.6668 0 Loop time of 1.95212 on 1 procs for 509 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 = -2605.65782706 -2605.66682085 -2605.66682085 Force two-norm initial, final = 9.6655 0.000100232 Force max component initial, final = 5.68788 7.17726e-05 Final line search alpha, max atom move = 1 7.17726e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3952 | 1.3952 | 1.3952 | 0.0 | 71.47 Neigh | 0.22646 | 0.22646 | 0.22646 | 0.0 | 11.60 Comm | 0.089108 | 0.089108 | 0.089108 | 0.0 | 4.56 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.03 Other | | 0.2405 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 95 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 : 219987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219987 -2604.758 -2604.758 6868.4314 1351.509 403.50072 18850.285 -2604.758 0 220000 -2604.7936 -2604.7936 3610.1128 3540.3666 6478.7249 811.24679 -2604.7936 0 220100 -2604.8017 -2604.8017 -256.52605 248.85847 -470.98127 -547.45534 -2604.8017 0 220200 -2604.8018 -2604.8018 -5.5125447 37.216197 -88.325967 34.572136 -2604.8018 0 220300 -2604.8018 -2604.8018 -3.2164973 -0.9411727 -1.9912004 -6.717119 -2604.8018 0 220400 -2604.8018 -2604.8018 -0.13751397 -0.044030547 -0.59186141 0.22335006 -2604.8018 0 220431 -2604.8018 -2604.8018 -0.3332562 -0.18455628 -0.24208327 -0.57312907 -2604.8018 0 Loop time of 1.94725 on 1 procs for 444 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 = -2604.75795916 -2604.8017563 -2604.8017563 Force two-norm initial, final = 13.3911 0.000627478 Force max component initial, final = 12.5854 0.000382627 Final line search alpha, max atom move = 1 0.000382627 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2981 | 1.2981 | 1.2981 | 0.0 | 66.66 Neigh | 0.42201 | 0.42201 | 0.42201 | 0.0 | 21.67 Comm | 0.07104 | 0.07104 | 0.07104 | 0.0 | 3.65 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.03 Other | | 0.1554 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 190 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 : 220431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220431 -2603.8212 -2603.8212 7230.2229 -7012.0633 8023.0529 20679.679 -2603.8212 0 220500 -2603.8733 -2603.8733 41.672785 -85.184605 136.23823 73.964725 -2603.8733 0 220600 -2603.8744 -2603.8744 -57.447266 49.339647 -111.12125 -110.56019 -2603.8744 0 220700 -2603.8744 -2603.8744 -52.4597 -114.6909 -67.489815 24.801612 -2603.8744 0 220800 -2603.8744 -2603.8744 -6.6321743 -5.215757 -7.3601102 -7.3206557 -2603.8744 0 220900 -2603.8744 -2603.8744 -0.23091003 -0.15035127 -0.49451276 -0.047866049 -2603.8744 0 221000 -2603.8744 -2603.8744 0.051995368 0.066465541 0.046677364 0.0428432 -2603.8744 0 221065 -2603.8744 -2603.8744 -0.0005268044 -0.00072175036 -0.0016900797 0.00083141688 -2603.8744 0 Loop time of 2.51633 on 1 procs for 634 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 = -2603.82122313 -2603.87444357 -2603.87444357 Force two-norm initial, final = 16.2958 1.56021e-06 Force max component initial, final = 13.8098 1.12875e-06 Final line search alpha, max atom move = 1 1.12875e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8807 | 1.8807 | 1.8807 | 0.0 | 74.74 Neigh | 0.3864 | 0.3864 | 0.3864 | 0.0 | 15.36 Comm | 0.053926 | 0.053926 | 0.053926 | 0.0 | 2.14 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.03 Other | | 0.1943 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 221065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221065 -2602.7284 -2602.7284 8389.516 -6398.862 7479.9851 24087.425 -2602.7284 0 221100 -2602.7941 -2602.7941 -385.32919 -696.10815 23.924771 -483.80419 -2602.7941 0 221200 -2602.7994 -2602.7994 -46.14041 -58.745996 -40.539377 -39.135857 -2602.7994 0 221300 -2602.7994 -2602.7994 -0.11355665 2.7579027 -3.991513 0.89294035 -2602.7994 0 221400 -2602.7994 -2602.7994 1.6340621 4.2644032 -1.6945831 2.3323663 -2602.7994 0 221500 -2602.7994 -2602.7994 -2.1386651 -4.2300324 -1.0266046 -1.1593582 -2602.7994 0 221600 -2602.7994 -2602.7994 -0.028346985 -0.032508072 -0.027674361 -0.024858521 -2602.7994 0 221700 -2602.7994 -2602.7994 0.0058160626 0.0041615362 0.0018195829 0.011467069 -2602.7994 0 221800 -2602.7994 -2602.7994 2.0678586e-05 -0.0013839827 0.0014865376 -4.0519109e-05 -2602.7994 0 221863 -2602.7994 -2602.7994 1.1761295e-06 1.6480276e-06 1.6914896e-06 1.8887136e-07 -2602.7994 0 Loop time of 3.03465 on 1 procs for 798 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 = -2602.72836374 -2602.79937835 -2602.79937835 Force two-norm initial, final = 18.3076 1.65378e-09 Force max component initial, final = 16.0894 1.13005e-09 Final line search alpha, max atom move = 1 1.13005e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.181 | 2.181 | 2.181 | 0.0 | 71.87 Neigh | 0.45454 | 0.45454 | 0.45454 | 0.0 | 14.98 Comm | 0.084031 | 0.084031 | 0.084031 | 0.0 | 2.77 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.03 Other | | 0.3138 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 174 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 : 221863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221863 -2601.6692 -2601.6692 8497.8488 -5397.4018 6544.5183 24346.43 -2601.6692 0 221900 -2601.7341 -2601.7341 1045.1133 1681.231 684.65639 769.45254 -2601.7341 0 222000 -2601.7387 -2601.7387 -110.7295 30.172335 -70.829287 -291.53153 -2601.7387 0 222100 -2601.7389 -2601.7389 -49.216487 -51.912569 86.9804 -182.71729 -2601.7389 0 222200 -2601.7389 -2601.7389 2.9947813 -0.14171525 6.6208098 2.5052495 -2601.7389 0 222300 -2601.7389 -2601.7389 -4.8454592 -5.3677125 -23.214242 14.045577 -2601.7389 0 222400 -2601.7389 -2601.7389 -0.2730776 1.8553841 -2.0096077 -0.66500919 -2601.7389 0 222500 -2601.7389 -2601.7389 0.49436317 -0.10405015 0.88204648 0.70509317 -2601.7389 0 222600 -2601.7389 -2601.7389 -0.07063766 0.03229528 0.036553249 -0.28076151 -2601.7389 0 222608 -2601.7389 -2601.7389 -0.028186814 -0.020864633 -0.031656449 -0.032039361 -2601.7389 0 Loop time of 2.69638 on 1 procs for 745 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 = -2601.66915565 -2601.73889686 -2601.73889686 Force two-norm initial, final = 18.1438 3.9171e-05 Force max component initial, final = 16.2671 2.1406e-05 Final line search alpha, max atom move = 1 2.1406e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 66.96 Neigh | 0.6061 | 0.6061 | 0.6061 | 0.0 | 22.48 Comm | 0.086889 | 0.086889 | 0.086889 | 0.0 | 3.22 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Other | | 0.1968 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 216 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 : 222608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222608 -2600.7383 -2600.7383 7608.5372 -4330.3854 5482.8691 21673.128 -2600.7383 0 222700 -2600.7933 -2600.7933 187.61974 113.9588 165.9769 282.92353 -2600.7933 0 222800 -2600.7939 -2600.7939 -47.990517 -62.878601 -42.275483 -38.817468 -2600.7939 0 222900 -2600.7939 -2600.7939 -42.007871 -54.264405 -35.659286 -36.099922 -2600.7939 0 223000 -2600.7939 -2600.7939 3.9418569 1.9463467 -3.3970236 13.276248 -2600.7939 0 223100 -2600.7939 -2600.7939 -3.7685629 -4.9827722 -3.6103641 -2.7125524 -2600.7939 0 223200 -2600.7939 -2600.7939 -0.04205466 -0.016139287 -0.0097031011 -0.10032159 -2600.7939 0 223300 -2600.7939 -2600.7939 0.042694952 0.038079036 0.031997616 0.058008203 -2600.7939 0 223400 -2600.7939 -2600.7939 -4.8784161e-05 -4.8728596e-05 -4.3770879e-05 -5.3853008e-05 -2600.7939 0 223453 -2600.7939 -2600.7939 1.4695228e-07 1.3566411e-07 -5.8050497e-08 3.6324322e-07 -2600.7939 0 Loop time of 3.05173 on 1 procs for 845 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 = -2600.73830972 -2600.79389412 -2600.79389412 Force two-norm initial, final = 16.0402 5.06902e-10 Force max component initial, final = 14.4851 2.42763e-10 Final line search alpha, max atom move = 1 2.42763e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1605 | 2.1605 | 2.1605 | 0.0 | 70.79 Neigh | 0.45226 | 0.45226 | 0.45226 | 0.0 | 14.82 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 4.11 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.04 Other | | 0.3124 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 202 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 : 223453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223453 -2599.9836 -2599.9836 6350.4477 -3189.3225 4324.7245 17915.941 -2599.9836 0 223500 -2600.0198 -2600.0198 -856.69184 -1153.8756 -1185.792 -230.4079 -2600.0198 0 223600 -2600.0212 -2600.0212 -145.7428 -167.48701 -156.81476 -112.92661 -2600.0212 0 223700 -2600.0212 -2600.0212 42.022622 2.1639794 108.1443 15.759587 -2600.0212 0 223800 -2600.0213 -2600.0213 1.943993 5.6968035 1.0990869 -0.96391146 -2600.0213 0 223900 -2600.0213 -2600.0213 6.8443475 15.630711 2.5039819 2.3983495 -2600.0213 0 224000 -2600.0213 -2600.0213 0.063985981 0.18945791 -0.067055476 0.069555509 -2600.0213 0 224100 -2600.0213 -2600.0213 0.019178855 0.067273621 0.13266359 -0.14240064 -2600.0213 0 224200 -2600.0213 -2600.0213 -0.016314322 -0.013737909 -0.016235368 -0.01896969 -2600.0213 0 224300 -2600.0213 -2600.0213 -2.6385186e-06 5.3176428e-06 2.2959056e-05 -3.6192255e-05 -2600.0213 0 224400 -2600.0213 -2600.0213 -5.9768383e-09 -1.2330179e-08 -1.511387e-08 9.5135337e-09 -2600.0213 0 224407 -2600.0213 -2600.0213 3.1501989e-08 3.1959651e-08 1.8926383e-08 4.3619934e-08 -2600.0213 0 Loop time of 3.25088 on 1 procs for 954 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 = -2599.98364644 -2600.0212516 -2600.0212516 Force two-norm initial, final = 13.1666 6.27941e-11 Force max component initial, final = 11.9772 2.91602e-11 Final line search alpha, max atom move = 1 2.91602e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4012 | 2.4012 | 2.4012 | 0.0 | 73.86 Neigh | 0.33539 | 0.33539 | 0.33539 | 0.0 | 10.32 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 4.42 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.04 Other | | 0.3691 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 151 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 : 224407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224407 -2599.4315 -2599.4315 4581.2041 -2428.7711 3075.432 13096.951 -2599.4315 0 224500 -2599.4519 -2599.4519 412.20823 190.02813 835.86048 210.73608 -2599.4519 0 224600 -2599.452 -2599.452 -8.7099584 -8.4393007 -10.315279 -7.3752953 -2599.452 0 224700 -2599.452 -2599.452 32.752091 40.240069 50.342244 7.67396 -2599.452 0 224800 -2599.452 -2599.452 2.2991303 0.69512765 6.3236951 -0.12143202 -2599.452 0 224900 -2599.452 -2599.452 -0.071670321 0.27518185 -0.2012413 -0.28895151 -2599.452 0 225000 -2599.452 -2599.452 0.00012470767 0.0010513199 -0.00022827005 -0.00044892681 -2599.452 0 225088 -2599.452 -2599.452 -4.8863879e-05 0.00020746752 8.4590767e-06 -0.00036251823 -2599.452 0 Loop time of 2.4851 on 1 procs for 681 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 = -2599.43152572 -2599.45197059 -2599.45197059 Force two-norm initial, final = 9.62578 2.88678e-07 Force max component initial, final = 8.75759 2.42403e-07 Final line search alpha, max atom move = 1 2.42403e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6507 | 1.6507 | 1.6507 | 0.0 | 66.42 Neigh | 0.45674 | 0.45674 | 0.45674 | 0.0 | 18.38 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 5.42 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.03 Other | | 0.242 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 190 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 : 225088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225088 -2599.0917 -2599.0917 2771.813 -1526.2284 1786.0405 8055.6269 -2599.0917 0 225100 -2599.098 -2599.098 -22.255083 278.87715 581.28542 -926.92782 -2599.098 0 225200 -2599.0995 -2599.0995 -77.706501 -43.282923 -30.078328 -159.75825 -2599.0995 0 225300 -2599.0995 -2599.0995 -9.3843589 -27.543851 -5.8465323 5.2373071 -2599.0995 0 225400 -2599.0995 -2599.0995 0.90567324 0.62664399 -2.7792442 4.8696199 -2599.0995 0 225500 -2599.0995 -2599.0995 0.32515396 1.0126268 0.31976429 -0.35692922 -2599.0995 0 225600 -2599.0995 -2599.0995 -0.19105294 -0.69160477 0.20549996 -0.087054002 -2599.0995 0 225700 -2599.0995 -2599.0995 0.067925973 -0.012304867 0.18805653 0.028026255 -2599.0995 0 225800 -2599.0995 -2599.0995 0.0028558831 -0.087557862 -0.052703686 0.1488292 -2599.0995 0 225900 -2599.0995 -2599.0995 4.868028e-05 0.00014475401 0.00015065977 -0.00014937294 -2599.0995 0 225959 -2599.0995 -2599.0995 1.2180308e-07 3.4984555e-07 1.0781107e-08 4.7825998e-09 -2599.0995 0 Loop time of 2.95281 on 1 procs for 871 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 = -2599.09169312 -2599.09954706 -2599.09954706 Force two-norm initial, final = 5.90978 2.13244e-09 Force max component initial, final = 5.3875 5.13029e-10 Final line search alpha, max atom move = 1 5.13029e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1625 | 2.1625 | 2.1625 | 0.0 | 73.23 Neigh | 0.34191 | 0.34191 | 0.34191 | 0.0 | 11.58 Comm | 0.16533 | 0.16533 | 0.16533 | 0.0 | 5.60 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.03 Other | | 0.2819 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 156 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 : 225959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225959 -2598.9689 -2598.9689 1032.5364 -535.7374 659.74667 2973.6001 -2598.9689 0 226000 -2598.97 -2598.97 26.535332 -43.313067 34.985976 87.933089 -2598.97 0 226100 -2598.97 -2598.97 7.9655219 10.031961 9.0038719 4.8607331 -2598.97 0 226200 -2598.97 -2598.97 -3.9010551 0.2468176 -9.6251456 -2.3248374 -2598.97 0 226300 -2598.97 -2598.97 2.5137352 1.9205269 0.50295038 5.1177282 -2598.97 0 226400 -2598.97 -2598.97 -0.043683859 -0.090826509 0.049611723 -0.089836791 -2598.97 0 226500 -2598.97 -2598.97 -0.048181346 -0.049090129 -0.040616114 -0.054837797 -2598.97 0 226600 -2598.97 -2598.97 -0.010551952 -0.0093927273 -0.0077448459 -0.014518284 -2598.97 0 226700 -2598.97 -2598.97 0.00053174982 0.0023282351 0.002450601 -0.0031835866 -2598.97 0 226800 -2598.97 -2598.97 5.0928217e-07 5.4637294e-07 8.0861985e-07 1.7285373e-07 -2598.97 0 226803 -2598.97 -2598.97 -6.0072492e-07 7.2091964e-06 -2.318816e-06 -6.6925552e-06 -2598.97 0 Loop time of 2.84977 on 1 procs for 844 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 = -2598.96894391 -2598.97003528 -2598.97003528 Force two-norm initial, final = 2.179 1.1628e-08 Force max component initial, final = 1.98891 4.82215e-09 Final line search alpha, max atom move = 1 4.82215e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2775 | 2.2775 | 2.2775 | 0.0 | 79.92 Neigh | 0.20789 | 0.20789 | 0.20789 | 0.0 | 7.30 Comm | 0.089892 | 0.089892 | 0.089892 | 0.0 | 3.15 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.04 Other | | 0.2732 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226803 -2599.063 -2599.063 -805.02155 255.74855 -485.54284 -2185.2704 -2599.063 0 226900 -2599.0635 -2599.0635 -35.695125 -27.578115 -106.9333 27.426039 -2599.0635 0 227000 -2599.0635 -2599.0635 5.0408911 1.1291176 6.8432127 7.150343 -2599.0635 0 227100 -2599.0635 -2599.0635 3.4019436 6.2477847 -0.044893417 4.0029395 -2599.0635 0 227200 -2599.0635 -2599.0635 0.0045030386 0.0077630156 0.016199943 -0.010453843 -2599.0635 0 227212 -2599.0635 -2599.0635 0.012274437 0.010382798 0.0013612129 0.0250793 -2599.0635 0 Loop time of 1.46829 on 1 procs for 409 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 = -2599.06296565 -2599.06350725 -2599.06350725 Force two-norm initial, final = 1.57807 1.90224e-05 Force max component initial, final = 1.46169 1.67751e-05 Final line search alpha, max atom move = 1 1.67751e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99675 | 0.99675 | 0.99675 | 0.0 | 67.88 Neigh | 0.25835 | 0.25835 | 0.25835 | 0.0 | 17.60 Comm | 0.074613 | 0.074613 | 0.074613 | 0.0 | 5.08 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.03 Other | | 0.138 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227212 -2599.3744 -2599.3744 -2213.0328 1387.294 -1288.2129 -6738.1795 -2599.3744 0 227300 -2599.3803 -2599.3803 63.167595 256.62287 -17.24211 -49.87798 -2599.3803 0 227400 -2599.3803 -2599.3803 14.511305 -5.6441026 66.121668 -16.94365 -2599.3803 0 227500 -2599.3803 -2599.3803 0.50848657 2.581159 0.3790754 -1.4347747 -2599.3803 0 227600 -2599.3803 -2599.3803 2.1362082 2.140232 2.07625 2.1921425 -2599.3803 0 227700 -2599.3803 -2599.3803 -0.28734521 0.9916349 -0.48984014 -1.3638304 -2599.3803 0 227800 -2599.3803 -2599.3803 0.00054983913 -0.00040977421 0.00066832245 0.0013909691 -2599.3803 0 227900 -2599.3803 -2599.3803 1.5334343e-06 2.5479247e-06 -8.3073664e-06 1.0359745e-05 -2599.3803 0 227998 -2599.3803 -2599.3803 5.5694251e-08 4.5070539e-08 8.7650215e-08 3.4362e-08 -2599.3803 0 Loop time of 2.82323 on 1 procs for 786 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 = -2599.37444577 -2599.38034657 -2599.38034657 Force two-norm initial, final = 4.93751 1.26911e-10 Force max component initial, final = 4.50692 5.86212e-11 Final line search alpha, max atom move = 1 5.86212e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9726 | 1.9726 | 1.9726 | 0.0 | 69.87 Neigh | 0.37782 | 0.37782 | 0.37782 | 0.0 | 13.38 Comm | 0.13063 | 0.13063 | 0.13063 | 0.0 | 4.63 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.03 Other | | 0.341 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 146 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 : 227998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227998 -2599.9001 -2599.9001 -4066.7792 2202.781 -2775.7261 -11627.393 -2599.9001 0 228000 -2599.9014 -2599.9014 -2189.6528 -3946.842 -2748.5941 126.47756 -2599.9014 0 228100 -2599.9171 -2599.9171 92.603472 -71.921011 274.75954 74.971892 -2599.9171 0 228200 -2599.9173 -2599.9173 -11.771019 6.9278348 0.88423212 -43.125123 -2599.9173 0 228300 -2599.9173 -2599.9173 1.3635202 -3.4199283 2.1953482 5.3151408 -2599.9173 0 228400 -2599.9173 -2599.9173 3.0446312 3.5853962 2.7513613 2.7971362 -2599.9173 0 228500 -2599.9173 -2599.9173 -0.69799835 1.9426031 -2.2790841 -1.757514 -2599.9173 0 228600 -2599.9173 -2599.9173 -0.062914277 0.00110647 -0.10353985 -0.08630945 -2599.9173 0 228700 -2599.9173 -2599.9173 0.0027128134 0.0028289228 0.0023890133 0.002920504 -2599.9173 0 228795 -2599.9173 -2599.9173 -4.7424104e-05 -6.3497941e-05 -5.2260294e-05 -2.6514077e-05 -2599.9173 0 Loop time of 2.93155 on 1 procs for 797 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 = -2599.90013587 -2599.91728454 -2599.91728454 Force two-norm initial, final = 8.54518 5.78748e-08 Force max component initial, final = 7.77645 4.24594e-08 Final line search alpha, max atom move = 1 4.24594e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1596 | 2.1596 | 2.1596 | 0.0 | 73.67 Neigh | 0.42169 | 0.42169 | 0.42169 | 0.0 | 14.38 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 4.12 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.03 Other | | 0.2281 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 175 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 : 228795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228795 -2600.6275 -2600.6275 -5451.7888 2926.8844 -3644.8888 -15637.362 -2600.6275 0 228800 -2600.6489 -2600.6489 -4149.4694 834.48063 -7151.944 -6130.9449 -2600.6489 0 228900 -2600.6594 -2600.6594 -375.26442 -610.65626 -173.7892 -341.34781 -2600.6594 0 229000 -2600.6596 -2600.6596 14.027862 38.789278 10.308665 -7.0143568 -2600.6596 0 229100 -2600.6596 -2600.6596 -16.507608 -12.778567 -10.239556 -26.504701 -2600.6596 0 229200 -2600.6596 -2600.6596 1.1318366 1.1326872 0.79131773 1.4715049 -2600.6596 0 229300 -2600.6596 -2600.6596 -1.3790597 -1.1765781 -2.582427 -0.37817404 -2600.6596 0 229400 -2600.6596 -2600.6596 1.1936054 0.82619578 1.8486396 0.90598078 -2600.6596 0 229500 -2600.6596 -2600.6596 -0.0007198987 0.18479745 -0.21003523 0.02307808 -2600.6596 0 229600 -2600.6596 -2600.6596 -0.028103864 -0.028380027 -0.034634868 -0.021296695 -2600.6596 0 229700 -2600.6596 -2600.6596 -0.0040078108 -0.0051922357 -0.0049351938 -0.001896003 -2600.6596 0 229800 -2600.6596 -2600.6596 -1.6843476e-05 -0.00014638745 5.6952879e-05 3.8904142e-05 -2600.6596 0 229900 -2600.6596 -2600.6596 5.0170108e-07 -2.5603968e-06 1.0316579e-06 3.0338421e-06 -2600.6596 0 229922 -2600.6596 -2600.6596 6.347776e-07 -3.2388171e-06 2.5092498e-06 2.6339001e-06 -2600.6596 0 Loop time of 3.87128 on 1 procs for 1127 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 = -2600.62747256 -2600.6596251 -2600.6596251 Force two-norm initial, final = 11.4906 3.3968e-09 Force max component initial, final = 10.4567 2.16521e-09 Final line search alpha, max atom move = 1 2.16521e-09 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.944 | 2.944 | 2.944 | 0.0 | 76.05 Neigh | 0.32193 | 0.32193 | 0.32193 | 0.0 | 8.32 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 4.35 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.04 Other | | 0.4354 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62731 ave 62731 max 62731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62731 Ave neighs/atom = 540.784 Neighbor list builds = 145 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 : 229922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229922 -2601.532 -2601.532 -6656.019 3767.6224 -4673.7155 -19061.964 -2601.532 0 230000 -2601.58 -2601.58 98.915186 158.71935 276.88803 -138.86183 -2601.58 0 230100 -2601.5809 -2601.5809 -76.042435 -126.41256 -77.93093 -23.783816 -2601.5809 0 230200 -2601.5809 -2601.5809 1.6272518 -3.0477869 -14.758537 22.688079 -2601.5809 0 230300 -2601.5809 -2601.5809 -2.7607614 -2.710777 -5.5087866 -0.062720728 -2601.5809 0 230400 -2601.5809 -2601.5809 -0.047725938 0.053978431 -0.077432781 -0.11972346 -2601.5809 0 230500 -2601.5809 -2601.5809 0.0056197811 -0.012244609 0.027154352 0.0019495995 -2601.5809 0 230600 -2601.5809 -2601.5809 1.662545e-06 -3.2241458e-05 2.9947938e-05 7.2811549e-06 -2601.5809 0 230683 -2601.5809 -2601.5809 3.3272999e-06 3.9558687e-06 3.4672349e-06 2.5587961e-06 -2601.5809 0 Loop time of 2.86674 on 1 procs for 761 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 = -2601.53203804 -2601.58093705 -2601.58093705 Force two-norm initial, final = 14.07 3.91537e-09 Force max component initial, final = 12.744 2.64381e-09 Final line search alpha, max atom move = 1 2.64381e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0143 | 2.0143 | 2.0143 | 0.0 | 70.26 Neigh | 0.50618 | 0.50618 | 0.50618 | 0.0 | 17.66 Comm | 0.086321 | 0.086321 | 0.086321 | 0.0 | 3.01 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.03 Other | | 0.2588 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62779 ave 62779 max 62779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62779 Ave neighs/atom = 541.198 Neighbor list builds = 235 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 : 230683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230683 -2602.5692 -2602.5692 -7499.4483 4528.5074 -5670.3041 -21356.548 -2602.5692 0 230700 -2602.6236 -2602.6236 -335.32651 -1318.9166 -158.28982 471.2269 -2602.6236 0 230800 -2602.6321 -2602.6321 190.81348 -130.67294 376.27363 326.83974 -2602.6321 0 230900 -2602.6322 -2602.6322 -24.506109 -42.457086 -9.4586596 -21.602582 -2602.6322 0 231000 -2602.6322 -2602.6322 14.343858 23.626064 4.2314819 15.174029 -2602.6322 0 231100 -2602.6322 -2602.6322 -1.1430731 -1.6230567 -3.3062524 1.5000898 -2602.6322 0 231200 -2602.6322 -2602.6322 -0.26824626 0.40039635 -0.041138375 -1.1639968 -2602.6322 0 231300 -2602.6322 -2602.6322 -0.11431657 0.19707503 0.17226571 -0.71229044 -2602.6322 0 231400 -2602.6322 -2602.6322 -0.74006645 -0.89959484 -1.4531953 0.13259084 -2602.6322 0 231473 -2602.6322 -2602.6322 0.018154599 -0.14444178 0.30943896 -0.11053338 -2602.6322 0 Loop time of 2.82641 on 1 procs for 790 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 = -2602.56920591 -2602.63220938 -2602.63220938 Force two-norm initial, final = 15.8763 0.000247817 Force max component initial, final = 14.2743 0.000206776 Final line search alpha, max atom move = 1 0.000206776 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0068 | 2.0068 | 2.0068 | 0.0 | 71.00 Neigh | 0.40497 | 0.40497 | 0.40497 | 0.0 | 14.33 Comm | 0.093078 | 0.093078 | 0.093078 | 0.0 | 3.29 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.03 Other | | 0.3204 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62819 ave 62819 max 62819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62819 Ave neighs/atom = 541.543 Neighbor list builds = 164 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 : 231473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231473 -2603.6533 -2603.6533 -7630.4074 5442.7967 -6518.6127 -21815.406 -2603.6533 0 231500 -2603.7142 -2603.7142 245.12615 -632.27406 1092.6737 274.97878 -2603.7142 0 231600 -2603.7198 -2603.7198 -159.13178 -180.3797 -170.90082 -126.11483 -2603.7198 0 231700 -2603.7198 -2603.7198 40.534816 -55.503835 27.349128 149.75916 -2603.7198 0 231800 -2603.7198 -2603.7198 2.1743213 -7.8151041 8.5106841 5.8273838 -2603.7198 0 231900 -2603.7198 -2603.7198 -1.425412 -0.41976091 -2.9203894 -0.93608563 -2603.7198 0 232000 -2603.7198 -2603.7198 -0.0043394294 -0.0046765442 -0.0025523767 -0.0057893674 -2603.7198 0 232100 -2603.7198 -2603.7198 -1.2212291e-05 -1.2507205e-05 3.2449649e-06 -2.7374632e-05 -2603.7198 0 232140 -2603.7198 -2603.7198 -3.1968417e-07 1.1060094e-06 4.21469e-07 -2.4865309e-06 -2603.7198 0 Loop time of 1.8384 on 1 procs for 667 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 = -2603.65331168 -2603.71981468 -2603.71981468 Force two-norm initial, final = 16.4609 4.23904e-09 Force max component initial, final = 14.5767 1.66156e-09 Final line search alpha, max atom move = 1 1.66156e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3876 | 1.3876 | 1.3876 | 0.0 | 75.48 Neigh | 0.18617 | 0.18617 | 0.18617 | 0.0 | 10.13 Comm | 0.072719 | 0.072719 | 0.072719 | 0.0 | 3.96 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.1909 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62755 ave 62755 max 62755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62755 Ave neighs/atom = 540.991 Neighbor list builds = 123 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 : 232140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232140 -2604.6389 -2604.6389 -6748.4878 6277.1859 -7074.2593 -19448.39 -2604.6389 0 232200 -2604.6912 -2604.6912 -485.47582 -799.53452 -353.58321 -303.30973 -2604.6912 0 232300 -2604.6928 -2604.6928 -80.507245 -11.299352 -17.397249 -212.82513 -2604.6928 0 232400 -2604.6928 -2604.6928 -94.702309 -49.572796 -36.387448 -198.14668 -2604.6928 0 232500 -2604.6928 -2604.6928 5.9188708 8.0690569 6.0727207 3.6148346 -2604.6928 0 232600 -2604.6928 -2604.6928 -0.046885757 0.057871553 -0.11195907 -0.086569755 -2604.6928 0 232700 -2604.6928 -2604.6928 -0.0049822581 -0.011563324 -0.010241063 0.0068576124 -2604.6928 0 232800 -2604.6928 -2604.6928 -0.00034378825 -0.0009016394 0.00053481638 -0.00066454172 -2604.6928 0 232900 -2604.6928 -2604.6928 -1.097238e-07 -4.8749264e-06 4.8152408e-06 -2.6948581e-07 -2604.6928 0 232910 -2604.6928 -2604.6928 1.1774286e-06 1.1402768e-06 1.04745e-06 1.3445591e-06 -2604.6928 0 Loop time of 2.24859 on 1 procs for 770 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 = -2604.63886784 -2604.69281742 -2604.69281742 Force two-norm initial, final = 15.1639 1.42472e-09 Force max component initial, final = 12.9914 8.98215e-10 Final line search alpha, max atom move = 1 8.98215e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6143 | 1.6143 | 1.6143 | 0.0 | 71.79 Neigh | 0.3235 | 0.3235 | 0.3235 | 0.0 | 14.39 Comm | 0.084286 | 0.084286 | 0.084286 | 0.0 | 3.75 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.04 Other | | 0.2254 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 204 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 : 232910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232910 -2605.3163 -2605.3163 -4421.9556 6888.6892 -7291.6658 -12862.89 -2605.3163 0 233000 -2605.3408 -2605.3408 -962.63551 -949.6016 -1402.9091 -535.39583 -2605.3408 0 233100 -2605.341 -2605.341 70.764636 8.3729993 132.93509 70.985823 -2605.341 0 233200 -2605.341 -2605.341 19.514155 28.462727 6.7914965 23.288241 -2605.341 0 233300 -2605.341 -2605.341 0.43777484 -0.86530372 -0.51405779 2.692686 -2605.341 0 233400 -2605.341 -2605.341 0.0055955699 0.12045554 -0.095364954 -0.0083038796 -2605.341 0 233500 -2605.341 -2605.341 0.02217007 0.044064562 0.018915066 0.0035305808 -2605.341 0 233600 -2605.341 -2605.341 0.0017142347 0.012306617 0.0031635854 -0.010327498 -2605.341 0 233700 -2605.341 -2605.341 1.0319866e-05 1.2308393e-05 9.6529447e-06 8.99826e-06 -2605.341 0 233761 -2605.341 -2605.341 9.1198395e-07 2.1647711e-07 1.1262213e-06 1.3932534e-06 -2605.341 0 Loop time of 2.76461 on 1 procs for 851 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 = -2605.31626763 -2605.34102666 -2605.34102666 Force two-norm initial, final = 11.3374 1.3221e-09 Force max component initial, final = 8.59015 9.30496e-10 Final line search alpha, max atom move = 1 9.30496e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.105 | 2.105 | 2.105 | 0.0 | 76.14 Neigh | 0.26447 | 0.26447 | 0.26447 | 0.0 | 9.57 Comm | 0.082029 | 0.082029 | 0.082029 | 0.0 | 2.97 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.005064 | 0.005064 | 0.005064 | 0.0 | 0.18 Other | | 0.3078 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 188 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 : 233761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233761 -2605.4372 -2605.4372 -606.55023 7284.3529 -6839.556 -2264.4476 -2605.4372 0 233800 -2605.4388 -2605.4388 -56.833584 21.793888 -57.334884 -134.95976 -2605.4388 0 233900 -2605.4388 -2605.4388 -0.89968749 -1.2001408 1.3529917 -2.8519134 -2605.4388 0 234000 -2605.4388 -2605.4388 -1.1361887 0.24934657 -0.49183661 -3.1660762 -2605.4388 0 234100 -2605.4388 -2605.4388 -1.2253605 -0.95765791 -1.6098688 -1.1085547 -2605.4388 0 234200 -2605.4388 -2605.4388 0.12681515 0.090557199 0.21213136 0.0777569 -2605.4388 0 234300 -2605.4388 -2605.4388 -0.0012050858 -0.00075240629 -0.0014408379 -0.0014220133 -2605.4388 0 234383 -2605.4388 -2605.4388 -0.00015224851 -0.00016384555 -0.00027440979 -1.849021e-05 -2605.4388 0 Loop time of 1.38448 on 1 procs for 622 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 = -2605.43724323 -2605.43880702 -2605.43880702 Force two-norm initial, final = 6.86274 3.20943e-07 Force max component initial, final = 4.8639 1.83256e-07 Final line search alpha, max atom move = 1 1.83256e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 77.02 Neigh | 0.14629 | 0.14629 | 0.14629 | 0.0 | 10.57 Comm | 0.043137 | 0.043137 | 0.043137 | 0.0 | 3.12 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.1278 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234383 -2604.8273 -2604.8273 4571.0864 7055.3634 -5675.2458 12333.142 -2604.8273 0 234400 -2604.8444 -2604.8444 -136.10425 -84.945383 43.531593 -366.89895 -2604.8444 0 234500 -2604.8472 -2604.8472 25.679179 30.643482 -19.587461 65.981517 -2604.8472 0 234600 -2604.8473 -2604.8473 7.6499505 10.333293 8.2750772 4.3414814 -2604.8473 0 234700 -2604.8473 -2604.8473 4.2698762 4.7484663 2.9296153 5.131547 -2604.8473 0 234800 -2604.8473 -2604.8473 -2.0084816 -1.1938497 -2.7131486 -2.1184464 -2604.8473 0 234900 -2604.8473 -2604.8473 -1.0325353 -0.88161353 -1.1137568 -1.1022355 -2604.8473 0 235000 -2604.8473 -2604.8473 -0.17160109 -0.19837558 -0.077607262 -0.23882044 -2604.8473 0 235100 -2604.8473 -2604.8473 -0.024079219 -0.012673263 0.14515649 -0.20472089 -2604.8473 0 235200 -2604.8473 -2604.8473 -0.00040552314 0.00021696134 -0.00133072 -0.00010281071 -2604.8473 0 235300 -2604.8473 -2604.8473 -1.1046757e-05 -5.8536834e-05 4.8046117e-05 -2.2649553e-05 -2604.8473 0 235400 -2604.8473 -2604.8473 -2.2415178e-07 9.3704712e-07 1.7980808e-07 -1.7893105e-06 -2604.8473 0 235431 -2604.8473 -2604.8473 3.6704749e-07 4.6277586e-07 3.1084392e-07 3.275227e-07 -2604.8473 0 Loop time of 3.50643 on 1 procs for 1048 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 = -2604.82726837 -2604.84726904 -2604.84726904 Force two-norm initial, final = 10.6369 9.40132e-10 Force max component initial, final = 8.2349 3.09011e-10 Final line search alpha, max atom move = 1 3.09011e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.693 | 2.693 | 2.693 | 0.0 | 76.80 Neigh | 0.31369 | 0.31369 | 0.31369 | 0.0 | 8.95 Comm | 0.14999 | 0.14999 | 0.14999 | 0.0 | 4.28 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.04 Other | | 0.3481 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235431 -2603.5118 -2603.5118 9861.6613 6028.8585 -4048.2338 27604.359 -2603.5118 0 235500 -2603.6024 -2603.6024 693.18171 862.1924 873.56845 343.7843 -2603.6024 0 235600 -2603.604 -2603.604 -9.9130243 -14.185045 133.81745 -149.37148 -2603.604 0 235700 -2603.6043 -2603.6043 0.1544349 147.80109 -87.827026 -59.510764 -2603.6043 0 235800 -2603.6043 -2603.6043 19.229284 32.817166 22.683234 2.1874523 -2603.6043 0 235900 -2603.6043 -2603.6043 -1.3950087 -2.0265558 -0.45456621 -1.7039042 -2603.6043 0 236000 -2603.6043 -2603.6043 -0.17814218 -0.24583027 0.054144593 -0.34274087 -2603.6043 0 236100 -2603.6043 -2603.6043 0.088443155 0.035127799 0.10022444 0.12997722 -2603.6043 0 236200 -2603.6043 -2603.6043 -0.00097711117 -0.0055860255 0.0063170369 -0.0036623449 -2603.6043 0 236300 -2603.6043 -2603.6043 -9.963767e-07 -8.838285e-06 1.1688644e-05 -5.8394889e-06 -2603.6043 0 236312 -2603.6043 -2603.6043 -8.5943084e-07 -1.494194e-06 -2.4695161e-06 1.3854176e-06 -2603.6043 0 Loop time of 3.33497 on 1 procs for 881 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 = -2603.51182998 -2603.60427688 -2603.60427688 Force two-norm initial, final = 20.1727 3.97353e-09 Force max component initial, final = 18.4343 1.64982e-09 Final line search alpha, max atom move = 1 1.64982e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4014 | 2.4014 | 2.4014 | 0.0 | 72.01 Neigh | 0.4794 | 0.4794 | 0.4794 | 0.0 | 14.38 Comm | 0.11611 | 0.11611 | 0.11611 | 0.0 | 3.48 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.04 Other | | 0.3366 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 235 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 : 236312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236312 -2601.7243 -2601.7243 14030.704 4517.1527 -2353.5534 39928.512 -2601.7243 0 236400 -2601.9056 -2601.9056 123.12624 142.4437 474.83843 -247.90342 -2601.9056 0 236500 -2601.9064 -2601.9064 -71.734911 -146.76363 -77.881574 9.4404709 -2601.9064 0 236600 -2601.9065 -2601.9065 9.2936239 -5.2004455 20.835016 12.246301 -2601.9065 0 236700 -2601.9065 -2601.9065 -1.4799564 2.2534612 2.3070788 -9.0004092 -2601.9065 0 236800 -2601.9065 -2601.9065 3.6856453 8.666048 -1.2783977 3.6692856 -2601.9065 0 236900 -2601.9065 -2601.9065 0.0083398674 -0.024664769 -0.10055903 0.15024341 -2601.9065 0 236982 -2601.9065 -2601.9065 0.00063813359 0.00022457264 0.00084275547 0.00084707264 -2601.9065 0 Loop time of 2.63151 on 1 procs for 670 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 = -2601.72431669 -2601.90648854 -2601.90648854 Force two-norm initial, final = 28.495 1.64317e-06 Force max component initial, final = 26.6729 5.65806e-07 Final line search alpha, max atom move = 1 5.65806e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7485 | 1.7485 | 1.7485 | 0.0 | 66.45 Neigh | 0.54799 | 0.54799 | 0.54799 | 0.0 | 20.82 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 3.84 Output | 0.016285 | 0.016285 | 0.016285 | 0.0 | 0.62 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.03 Other | | 0.2169 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 226 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 : 236982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236982 -2599.7562 -2599.7562 15955.147 2348.0128 -1212.1662 46729.594 -2599.7562 0 237000 -2599.9686 -2599.9686 -12368.679 -14187.183 -21584.528 -1334.3259 -2599.9686 0 237100 -2599.9953 -2599.9953 -880.6213 -897.05242 -431.15145 -1313.66 -2599.9953 0 237200 -2599.9957 -2599.9957 -14.365988 -8.8921859 53.176122 -87.3819 -2599.9957 0 237300 -2599.9957 -2599.9957 38.525448 -11.142398 94.62586 32.092881 -2599.9957 0 237400 -2599.9957 -2599.9957 5.3641816 11.359932 -3.7746789 8.5072916 -2599.9957 0 237500 -2599.9957 -2599.9957 0.47055505 0.3440943 0.31688931 0.75068155 -2599.9957 0 237569 -2599.9957 -2599.9957 -0.78378518 -0.45848172 -1.1100179 -0.7828559 -2599.9957 0 Loop time of 2.3633 on 1 procs for 587 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 = -2599.75615044 -2599.9956973 -2599.9956973 Force two-norm initial, final = 33.1345 0.000962041 Force max component initial, final = 31.2306 0.000742231 Final line search alpha, max atom move = 1 0.000742231 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 63.90 Neigh | 0.52898 | 0.52898 | 0.52898 | 0.0 | 22.38 Comm | 0.0966 | 0.0966 | 0.0966 | 0.0 | 4.09 Output | 0.024119 | 0.024119 | 0.024119 | 0.0 | 1.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.03 Other | | 0.2028 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 240 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 : 237569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237569 -2597.8194 -2597.8194 16294.29 507.57327 -353.52731 48728.825 -2597.8194 0 237600 -2598.0566 -2598.0566 -3951.3912 -3229.1605 -4634.2983 -3990.7148 -2598.0566 0 237700 -2598.0717 -2598.0717 131.18733 -20.851232 -224.7481 639.16131 -2598.0717 0 237800 -2598.0721 -2598.0721 -7.5492401 14.821138 9.195697 -46.664555 -2598.0721 0 237900 -2598.0721 -2598.0721 -8.5796245 22.611054 -29.102783 -19.247145 -2598.0721 0 238000 -2598.0721 -2598.0721 -21.613786 30.005762 -101.12468 6.277562 -2598.0721 0 238100 -2598.0721 -2598.0721 0.69540046 1.3046451 -1.6569981 2.4385544 -2598.0721 0 238200 -2598.0721 -2598.0721 0.023029142 -0.010574939 0.23856868 -0.15890631 -2598.0721 0 238300 -2598.0721 -2598.0721 3.0773311e-05 -0.00042543953 0.0005270995 -9.3400377e-06 -2598.0721 0 238377 -2598.0721 -2598.0721 -1.4399248e-07 -3.264949e-07 -2.3552618e-07 1.3004364e-07 -2598.0721 0 Loop time of 3.19787 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 = -2597.8193502 -2598.07209348 -2598.07209348 Force two-norm initial, final = 34.4658 4.74057e-10 Force max component initial, final = 32.5842 2.18471e-10 Final line search alpha, max atom move = 1 2.18471e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2269 | 2.2269 | 2.2269 | 0.0 | 69.64 Neigh | 0.5467 | 0.5467 | 0.5467 | 0.0 | 17.10 Comm | 0.13614 | 0.13614 | 0.13614 | 0.0 | 4.26 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.03 Other | | 0.2869 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 284 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 : 238377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238377 -2596.0301 -2596.0301 15569.93 -700.82066 265.78796 47144.824 -2596.0301 0 238400 -2596.2362 -2596.2362 372.88091 -1765.3793 1180.6784 1703.3436 -2596.2362 0 238500 -2596.2624 -2596.2624 1198.5626 166.85892 1281.573 2147.256 -2596.2624 0 238600 -2596.2629 -2596.2629 -4.2544028 -26.55363 -10.976638 24.76706 -2596.2629 0 238700 -2596.2629 -2596.2629 -14.655307 1.2619098 -41.065291 -4.1625399 -2596.2629 0 238800 -2596.2629 -2596.2629 2.5044997 3.5375411 6.1816213 -2.2056632 -2596.2629 0 238900 -2596.2629 -2596.2629 -0.74419309 -0.69223528 -2.4819835 0.9416395 -2596.2629 0 239000 -2596.2629 -2596.2629 -0.093328386 0.14765931 -0.65087724 0.22323278 -2596.2629 0 239024 -2596.2629 -2596.2629 -0.42005123 0.26698355 -1.5453 0.018162736 -2596.2629 0 Loop time of 2.54857 on 1 procs for 647 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 = -2596.030074 -2596.26290371 -2596.26290371 Force two-norm initial, final = 33.3077 0.00116221 Force max component initial, final = 31.5428 0.00103442 Final line search alpha, max atom move = 1 0.00103442 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6299 | 1.6299 | 1.6299 | 0.0 | 63.95 Neigh | 0.54617 | 0.54617 | 0.54617 | 0.0 | 21.43 Comm | 0.14665 | 0.14665 | 0.14665 | 0.0 | 5.75 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.03 Other | | 0.2248 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 210 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 : 239024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239024 -2594.4407 -2594.4407 14072.089 -1548.5304 505.23225 43259.565 -2594.4407 0 239100 -2594.6348 -2594.6348 894.75852 2942.7693 -1118.5224 860.02862 -2594.6348 0 239200 -2594.6359 -2594.6359 57.793466 61.471464 57.685607 54.223326 -2594.6359 0 239300 -2594.636 -2594.636 -6.4304735 -51.767799 -41.544127 74.020505 -2594.636 0 239400 -2594.636 -2594.636 -7.8078839 -4.1491196 -8.8354285 -10.439104 -2594.636 0 239500 -2594.636 -2594.636 1.0816693 -0.43928094 0.14385669 3.5404322 -2594.636 0 239600 -2594.636 -2594.636 0.68303497 1.1323717 0.25346625 0.66326693 -2594.636 0 239700 -2594.636 -2594.636 0.72073981 0.91006974 0.87972852 0.37242115 -2594.636 0 239800 -2594.636 -2594.636 0.00022510055 -0.17513506 -0.042550437 0.2183608 -2594.636 0 239855 -2594.636 -2594.636 0.10119224 0.11399475 0.077756911 0.11182505 -2594.636 0 Loop time of 2.93079 on 1 procs for 831 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 = -2594.44068054 -2594.63597698 -2594.63597698 Force two-norm initial, final = 30.5486 0.000119768 Force max component initial, final = 28.9597 7.63601e-05 Final line search alpha, max atom move = 1 7.63601e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1206 | 2.1206 | 2.1206 | 0.0 | 72.36 Neigh | 0.43089 | 0.43089 | 0.43089 | 0.0 | 14.70 Comm | 0.085098 | 0.085098 | 0.085098 | 0.0 | 2.90 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.04 Other | | 0.2929 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 163 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 : 239855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239855 -2593.0698 -2593.0698 12417.344 -1727.6651 614.42939 38365.267 -2593.0698 0 239900 -2593.2158 -2593.2158 146.40623 483.59034 166.31324 -210.68489 -2593.2158 0 240000 -2593.2224 -2593.2224 -22.240496 235.10614 -145.61932 -156.20831 -2593.2224 0 240100 -2593.2225 -2593.2225 -66.957679 35.170326 -98.439045 -137.60432 -2593.2225 0 240200 -2593.2225 -2593.2225 6.3098981 11.266504 -0.27290961 7.9361 -2593.2225 0 240300 -2593.2225 -2593.2225 0.75673918 -0.29562452 0.068295071 2.497547 -2593.2225 0 240400 -2593.2225 -2593.2225 0.005497541 0.15355027 -0.12700361 -0.010054034 -2593.2225 0 240404 -2593.2225 -2593.2225 -0.013120429 0.10974276 -0.27218558 0.12308153 -2593.2225 0 Loop time of 2.22009 on 1 procs for 549 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 = -2593.06979784 -2593.22250525 -2593.22250525 Force two-norm initial, final = 27.0705 0.000239316 Force max component initial, final = 25.697 0.000182389 Final line search alpha, max atom move = 1 0.000182389 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.507 | 1.507 | 1.507 | 0.0 | 67.88 Neigh | 0.40148 | 0.40148 | 0.40148 | 0.0 | 18.08 Comm | 0.11403 | 0.11403 | 0.11403 | 0.0 | 5.14 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.1967 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 212 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 : 240404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240404 -2591.9165 -2591.9165 10354.231 -2226.1328 627.23161 32661.594 -2591.9165 0 240500 -2592.0279 -2592.0279 150.10203 310.79355 326.92779 -187.41526 -2592.0279 0 240600 -2592.0283 -2592.0283 49.296897 61.552373 9.8898083 76.44851 -2592.0283 0 240700 -2592.0283 -2592.0283 -18.912436 -12.848786 5.2286092 -49.11713 -2592.0283 0 240800 -2592.0283 -2592.0283 -2.0031962 0.85333323 2.1936788 -9.0566007 -2592.0283 0 240900 -2592.0283 -2592.0283 1.2069717 -0.66439183 -1.9450597 6.2303666 -2592.0283 0 241000 -2592.0283 -2592.0283 2.7965791 3.5646981 0.23386872 4.5911706 -2592.0283 0 241100 -2592.0283 -2592.0283 -0.0006854331 -0.0079987089 0.0024937005 0.003448709 -2592.0283 0 241135 -2592.0283 -2592.0283 -0.00092701328 -0.00097970112 -0.00080220033 -0.00099913841 -2592.0283 0 Loop time of 2.76123 on 1 procs for 731 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 = -2591.91652046 -2592.02831982 -2592.02831982 Force two-norm initial, final = 23.0643 1.49649e-06 Force max component initial, final = 21.8873 6.69544e-07 Final line search alpha, max atom move = 1 6.69544e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9441 | 1.9441 | 1.9441 | 0.0 | 70.41 Neigh | 0.43287 | 0.43287 | 0.43287 | 0.0 | 15.68 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 3.91 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.03 Other | | 0.2752 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 203 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 : 241135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241135 -2590.972 -2590.972 8470.6051 -2019.7249 510.27089 26921.269 -2590.972 0 241200 -2591.0464 -2591.0464 -204.45922 -188.76934 -169.71537 -254.89296 -2591.0464 0 241300 -2591.0488 -2591.0488 -36.293102 -53.120637 -43.817402 -11.941268 -2591.0488 0 241400 -2591.0489 -2591.0489 0.83749282 2.5476144 -16.522127 16.486991 -2591.0489 0 241500 -2591.0489 -2591.0489 0.10264251 -1.0710931 -1.1427536 2.5217742 -2591.0489 0 241600 -2591.0489 -2591.0489 -1.5886756 -1.3377449 1.1329843 -4.5612662 -2591.0489 0 241700 -2591.0489 -2591.0489 -0.4097374 -1.7259702 0.84312168 -0.3463637 -2591.0489 0 241800 -2591.0489 -2591.0489 -0.20972979 -0.76928125 0.30929316 -0.16920128 -2591.0489 0 241900 -2591.0489 -2591.0489 0.010921415 0.026007524 0.034220625 -0.027463904 -2591.0489 0 241988 -2591.0489 -2591.0489 0.01377036 0.010147323 0.024308566 0.0068551907 -2591.0489 0 Loop time of 3.05243 on 1 procs for 853 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 = -2590.97199194 -2591.04889168 -2591.04889168 Force two-norm initial, final = 19.0106 1.83068e-05 Force max component initial, final = 18.0482 1.63018e-05 Final line search alpha, max atom move = 1 1.63018e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1582 | 2.1582 | 2.1582 | 0.0 | 70.70 Neigh | 0.47883 | 0.47883 | 0.47883 | 0.0 | 15.69 Comm | 0.14656 | 0.14656 | 0.14656 | 0.0 | 4.80 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.03 Other | | 0.2675 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 203 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 : 241988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241988 -2590.2275 -2590.2275 6495.1356 -1947.9849 326.91706 21106.475 -2590.2275 0 242000 -2590.2664 -2590.2664 16.948916 -712.51914 922.70061 -159.33472 -2590.2664 0 242100 -2590.2757 -2590.2757 112.66987 -235.8809 432.48723 141.40327 -2590.2757 0 242200 -2590.2758 -2590.2758 12.651214 31.504451 -1.5428561 7.9920473 -2590.2758 0 242300 -2590.2758 -2590.2758 4.5871725 3.1533366 5.3581738 5.2500071 -2590.2758 0 242400 -2590.2758 -2590.2758 3.5645438 8.5265737 -5.6691073 7.8361649 -2590.2758 0 242500 -2590.2758 -2590.2758 -0.2497959 0.022947153 -0.41144003 -0.36089482 -2590.2758 0 242600 -2590.2758 -2590.2758 0.049023381 -7.0631099e-05 0.31389506 -0.16675429 -2590.2758 0 242700 -2590.2758 -2590.2758 4.9989042e-05 0.0034359252 -0.0032504069 -3.5551243e-05 -2590.2758 0 242704 -2590.2758 -2590.2758 0.00019052493 -0.0052149225 -0.0049472509 0.010733748 -2590.2758 0 Loop time of 2.72065 on 1 procs for 716 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 = -2590.22749472 -2590.27584584 -2590.27584584 Force two-norm initial, final = 14.9264 9.08614e-06 Force max component initial, final = 14.155 7.19854e-06 Final line search alpha, max atom move = 1 7.19854e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.972 | 1.972 | 1.972 | 0.0 | 72.48 Neigh | 0.44113 | 0.44113 | 0.44113 | 0.0 | 16.21 Comm | 0.070745 | 0.070745 | 0.070745 | 0.0 | 2.60 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.03 Other | | 0.2357 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 212 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 : 242704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242704 -2589.6748 -2589.6748 4882.1434 -1441.9166 312.82289 15775.524 -2589.6748 0 242800 -2589.7016 -2589.7016 -366.33435 -170.98721 -537.02208 -390.99378 -2589.7016 0 242900 -2589.702 -2589.702 70.566251 211.89699 36.633103 -36.831343 -2589.702 0 243000 -2589.702 -2589.702 -7.9019294 -5.2324062 -9.4212526 -9.0521295 -2589.702 0 243100 -2589.702 -2589.702 -0.16940807 -0.15796487 -0.17288086 -0.17737849 -2589.702 0 243200 -2589.702 -2589.702 -0.11951635 -0.077252596 -0.19076334 -0.0905331 -2589.702 0 243291 -2589.702 -2589.702 0.0029149388 -0.00016640825 0.0056805761 0.0032306484 -2589.702 0 Loop time of 2.08699 on 1 procs for 587 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 = -2589.67482033 -2589.70200959 -2589.70200959 Force two-norm initial, final = 11.1472 4.55027e-06 Force max component initial, final = 10.5828 3.81147e-06 Final line search alpha, max atom move = 1 3.81147e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5526 | 1.5526 | 1.5526 | 0.0 | 74.39 Neigh | 0.31101 | 0.31101 | 0.31101 | 0.0 | 14.90 Comm | 0.043624 | 0.043624 | 0.043624 | 0.0 | 2.09 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.1789 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 113 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 : 243291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243291 -2589.3061 -2589.3061 3256.6381 -1034.0407 287.68441 10516.27 -2589.3061 0 243300 -2589.3155 -2589.3155 -2678.9417 842.8889 -7167.2141 -1712.4999 -2589.3155 0 243400 -2589.3183 -2589.3183 -9.6215546 -21.675659 -37.545347 30.356342 -2589.3183 0 243500 -2589.3184 -2589.3184 -3.2832856 -4.6927203 -2.7808163 -2.3763201 -2589.3184 0 243600 -2589.3184 -2589.3184 0.034152955 3.9261135 -4.5068548 0.68320014 -2589.3184 0 243700 -2589.3184 -2589.3184 2.1625567 2.3335508 2.3766729 1.7774464 -2589.3184 0 243800 -2589.3184 -2589.3184 0.38994827 0.41323825 1.2696621 -0.51305557 -2589.3184 0 243900 -2589.3184 -2589.3184 0.65903479 1.1241131 0.8610648 -0.0080735664 -2589.3184 0 244000 -2589.3184 -2589.3184 0.036606081 -0.04052178 -0.10062408 0.2509641 -2589.3184 0 244064 -2589.3184 -2589.3184 0.066885182 0.053159939 0.076782261 0.070713345 -2589.3184 0 Loop time of 2.62357 on 1 procs for 773 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 = -2589.30613618 -2589.31837537 -2589.31837537 Force two-norm initial, final = 7.4332 9.69761e-05 Force max component initial, final = 7.05621 5.15261e-05 Final line search alpha, max atom move = 1 5.15261e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9704 | 1.9704 | 1.9704 | 0.0 | 75.10 Neigh | 0.30529 | 0.30529 | 0.30529 | 0.0 | 11.64 Comm | 0.10985 | 0.10985 | 0.10985 | 0.0 | 4.19 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.03 Other | | 0.2369 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 142 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 : 244064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244064 -2589.1163 -2589.1163 1637.0383 -448.23032 60.691962 5298.6533 -2589.1163 0 244100 -2589.1194 -2589.1194 57.734945 -230.49952 10.850788 392.85356 -2589.1194 0 244200 -2589.1196 -2589.1196 4.8558163 7.0060405 3.4820026 4.0794058 -2589.1196 0 244300 -2589.1196 -2589.1196 12.402081 26.90502 2.3344948 7.966728 -2589.1196 0 244400 -2589.1196 -2589.1196 0.35305445 0.38686468 1.0244488 -0.35215018 -2589.1196 0 244500 -2589.1196 -2589.1196 -0.0035336405 -0.019242633 0.00061900774 0.0080227036 -2589.1196 0 244600 -2589.1196 -2589.1196 0.0023218994 0.0017550639 0.0027420168 0.0024686174 -2589.1196 0 244700 -2589.1196 -2589.1196 -0.00010304966 5.8631494e-06 0.00034985009 -0.00066486221 -2589.1196 0 244800 -2589.1196 -2589.1196 -1.5503463e-06 2.7773718e-06 -5.526951e-06 -1.9014598e-06 -2589.1196 0 244900 -2589.1196 -2589.1196 -1.7359173e-07 -7.725447e-08 -2.1159323e-07 -2.319275e-07 -2589.1196 0 244931 -2589.1196 -2589.1196 -1.7139435e-07 -2.906734e-07 -1.1462271e-07 -1.0888696e-07 -2589.1196 0 Loop time of 2.83289 on 1 procs for 867 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 = -2589.11632322 -2589.11957128 -2589.11957128 Force two-norm initial, final = 3.74505 2.26965e-10 Force max component initial, final = 3.55582 1.9508e-10 Final line search alpha, max atom move = 1 1.9508e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2759 | 2.2759 | 2.2759 | 0.0 | 80.34 Neigh | 0.21228 | 0.21228 | 0.21228 | 0.0 | 7.49 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 4.31 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.04 Other | | 0.2213 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244931 -2589.1047 -2589.1047 255.62536 142.61802 59.907347 564.3507 -2589.1047 0 245000 -2589.1047 -2589.1047 1.8493704 -16.768336 -11.353679 33.670126 -2589.1047 0 245100 -2589.1047 -2589.1047 0.19138013 -0.42737293 0.76538766 0.23612566 -2589.1047 0 245200 -2589.1047 -2589.1047 -0.074159944 -0.668246 0.88726981 -0.44150365 -2589.1047 0 245300 -2589.1047 -2589.1047 -0.10367046 -0.12449703 -0.10847405 -0.078040292 -2589.1047 0 245308 -2589.1047 -2589.1047 -0.055822146 -0.045386961 -0.051993668 -0.07008581 -2589.1047 0 Loop time of 1.18854 on 1 procs for 377 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 = -2589.10471365 -2589.10474141 -2589.10474141 Force two-norm initial, final = 0.404523 6.88671e-05 Force max component initial, final = 0.378753 4.70369e-05 Final line search alpha, max atom move = 1 4.70369e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98826 | 0.98826 | 0.98826 | 0.0 | 83.15 Neigh | 0.038895 | 0.038895 | 0.038895 | 0.0 | 3.27 Comm | 0.052221 | 0.052221 | 0.052221 | 0.0 | 4.39 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.04 Other | | 0.1086 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245308 -2589.2698 -2589.2698 -1362.6203 367.43251 -54.47935 -4400.814 -2589.2698 0 245400 -2589.272 -2589.272 208.56877 221.95275 56.050518 347.70305 -2589.272 0 245500 -2589.272 -2589.272 -4.0282174 -15.114898 2.751207 0.27903893 -2589.272 0 245600 -2589.272 -2589.272 -1.0480843 -0.53812307 -1.2880491 -1.3180807 -2589.272 0 245700 -2589.272 -2589.272 -0.011044288 0.63379258 0.75403147 -1.4209569 -2589.272 0 245800 -2589.272 -2589.272 -0.12966475 -0.10913162 -0.21321324 -0.066649394 -2589.272 0 245898 -2589.272 -2589.272 0.00071724854 0.0048453948 -0.0051409045 0.0024472553 -2589.272 0 Loop time of 2.11025 on 1 procs for 590 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 = -2589.26975396 -2589.27200851 -2589.27200851 Force two-norm initial, final = 3.1048 9.45517e-06 Force max component initial, final = 2.95355 3.45005e-06 Final line search alpha, max atom move = 1 3.45005e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5165 | 1.5165 | 1.5165 | 0.0 | 71.87 Neigh | 0.28413 | 0.28413 | 0.28413 | 0.0 | 13.46 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 4.90 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.04 Other | | 0.2053 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 114 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 : 245898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245898 -2589.613 -2589.613 -2825.4093 887.92735 -252.68072 -9111.4744 -2589.613 0 245900 -2589.6137 -2589.6137 -1722.4607 -2668.1985 -2438.7471 -60.436545 -2589.6137 0 246000 -2589.6228 -2589.6228 -37.790566 -143.01291 49.649654 -20.008444 -2589.6228 0 246100 -2589.6229 -2589.6229 4.9272438 33.829638 -5.2322964 -13.815611 -2589.6229 0 246200 -2589.6229 -2589.6229 1.5925006 0.92210979 1.4956467 2.3597454 -2589.6229 0 246300 -2589.6229 -2589.6229 -0.42483755 -0.90884534 -0.21217241 -0.1534949 -2589.6229 0 246400 -2589.6229 -2589.6229 -0.076786452 -0.034452271 -0.052336117 -0.14357097 -2589.6229 0 246500 -2589.6229 -2589.6229 -0.011237477 -0.052314461 -0.0090290692 0.0276311 -2589.6229 0 246600 -2589.6229 -2589.6229 -0.0061013528 -0.0067901894 -0.0082610282 -0.0032528408 -2589.6229 0 246700 -2589.6229 -2589.6229 2.7881566e-06 2.4069483e-06 3.0002052e-06 2.9573164e-06 -2589.6229 0 246763 -2589.6229 -2589.6229 -1.4870896e-08 -2.0843889e-08 -2.2280453e-08 -1.4883449e-09 -2589.6229 0 Loop time of 2.98834 on 1 procs for 865 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 = -2589.61300922 -2589.62287813 -2589.62287813 Force two-norm initial, final = 6.43846 4.09808e-11 Force max component initial, final = 6.11466 1.49505e-11 Final line search alpha, max atom move = 1 1.49505e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.207 | 2.207 | 2.207 | 0.0 | 73.85 Neigh | 0.31313 | 0.31313 | 0.31313 | 0.0 | 10.48 Comm | 0.1628 | 0.1628 | 0.1628 | 0.0 | 5.45 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.04 Other | | 0.3041 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246763 -2590.1402 -2590.1402 -4244.2901 1185.2915 -223.12391 -13695.038 -2590.1402 0 246800 -2590.1615 -2590.1615 29.171177 -668.04349 404.81896 350.73806 -2590.1615 0 246900 -2590.1629 -2590.1629 37.117572 53.092133 51.823388 6.4371947 -2590.1629 0 247000 -2590.163 -2590.163 -15.403527 7.6983187 -17.900874 -36.008027 -2590.163 0 247100 -2590.163 -2590.163 -2.7219329 -9.0773914 -8.1388822 9.0504749 -2590.163 0 247200 -2590.163 -2590.163 0.079622655 0.1343017 0.26384653 -0.15928026 -2590.163 0 247300 -2590.163 -2590.163 0.0012768215 0.011951205 -0.0077483248 -0.00037241597 -2590.163 0 247394 -2590.163 -2590.163 1.3195989e-05 -1.4163173e-05 -0.00011049974 0.00016425088 -2590.163 0 Loop time of 2.40849 on 1 procs for 631 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 = -2590.14015654 -2590.16297291 -2590.16297291 Force two-norm initial, final = 9.67015 1.36188e-07 Force max component initial, final = 9.18942 1.10213e-07 Final line search alpha, max atom move = 1 1.10213e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8268 | 1.8268 | 1.8268 | 0.0 | 75.85 Neigh | 0.27945 | 0.27945 | 0.27945 | 0.0 | 11.60 Comm | 0.093954 | 0.093954 | 0.093954 | 0.0 | 3.90 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.03 Other | | 0.2073 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 174 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 : 247394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247394 -2590.8577 -2590.8577 -5718.3132 1474.118 -361.08634 -18267.971 -2590.8577 0 247400 -2590.8851 -2590.8851 -5435.2724 -4369.4185 -8028.3896 -3908.0091 -2590.8851 0 247500 -2590.8989 -2590.8989 -629.80181 290.28875 -466.90032 -1712.7938 -2590.8989 0 247600 -2590.8991 -2590.8991 -27.762169 -91.641437 57.502802 -49.147872 -2590.8991 0 247700 -2590.8991 -2590.8991 9.9964947 2.1161826 13.133426 14.739876 -2590.8991 0 247800 -2590.8991 -2590.8991 0.43647519 1.4765325 0.39700736 -0.56411426 -2590.8991 0 247900 -2590.8991 -2590.8991 0.052298073 0.046239186 0.10878504 0.0018699937 -2590.8991 0 248000 -2590.8991 -2590.8991 0.0028215185 -0.027460118 0.059338676 -0.023414002 -2590.8991 0 248055 -2590.8991 -2590.8991 -0.011742267 -0.021241549 0.0053400469 -0.019325299 -2590.8991 0 Loop time of 2.3376 on 1 procs for 661 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 = -2590.85774715 -2590.89908529 -2590.89908529 Force two-norm initial, final = 12.8947 1.99828e-05 Force max component initial, final = 12.2554 1.4246e-05 Final line search alpha, max atom move = 1 1.4246e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 71.20 Neigh | 0.39718 | 0.39718 | 0.39718 | 0.0 | 16.99 Comm | 0.076191 | 0.076191 | 0.076191 | 0.0 | 3.26 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.1988 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 158 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 : 248055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248055 -2591.7748 -2591.7748 -7064.555 1730.2163 -354.42636 -22569.455 -2591.7748 0 248100 -2591.8359 -2591.8359 -2280.9817 -2726.9428 -1383.5916 -2732.4106 -2591.8359 0 248200 -2591.84 -2591.84 -29.860788 -22.495192 -7.9214697 -59.165702 -2591.84 0 248300 -2591.84 -2591.84 1.4078613 27.446233 -15.166075 -8.0565744 -2591.84 0 248400 -2591.84 -2591.84 12.876545 3.1025659 21.256707 14.27036 -2591.84 0 248500 -2591.84 -2591.84 -0.042958846 0.035825179 -0.015685775 -0.14901594 -2591.84 0 248514 -2591.84 -2591.84 -0.14016868 -0.23578206 0.34992404 -0.53464802 -2591.84 0 Loop time of 1.82261 on 1 procs for 459 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 = -2591.77480877 -2591.84004877 -2591.84004877 Force two-norm initial, final = 15.9387 0.000458528 Force max component initial, final = 15.1369 0.000358578 Final line search alpha, max atom move = 1 0.000358578 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 66.67 Neigh | 0.31646 | 0.31646 | 0.31646 | 0.0 | 17.36 Comm | 0.099759 | 0.099759 | 0.099759 | 0.0 | 5.47 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.03 Other | | 0.1905 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 168 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 : 248514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248514 -2592.9007 -2592.9007 -8433.9417 1809.3374 -278.71364 -26832.449 -2592.9007 0 248600 -2592.9933 -2592.9933 -318.07194 -237.80032 -484.89227 -231.52324 -2592.9933 0 248700 -2592.9946 -2592.9946 28.227526 108.962 13.879651 -38.159074 -2592.9946 0 248800 -2592.9946 -2592.9946 0.39314023 12.114409 -1.4815962 -9.4533917 -2592.9946 0 248900 -2592.9946 -2592.9946 -1.370741 -1.2767022 -1.5651252 -1.2703958 -2592.9946 0 249000 -2592.9946 -2592.9946 0.053153091 -2.1233858 -1.2417927 3.5246379 -2592.9946 0 249063 -2592.9946 -2592.9946 0.68382975 0.77918798 0.84043812 0.43186315 -2592.9946 0 Loop time of 2.18217 on 1 procs for 549 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 = -2592.90067832 -2592.99459523 -2592.99459523 Force two-norm initial, final = 18.9455 0.000846308 Force max component initial, final = 17.9898 0.000563267 Final line search alpha, max atom move = 1 0.000563267 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4122 | 1.4122 | 1.4122 | 0.0 | 64.71 Neigh | 0.42579 | 0.42579 | 0.42579 | 0.0 | 19.51 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 4.65 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.03 Other | | 0.2419 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 212 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 : 249063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249063 -2594.2392 -2594.2392 -9976.8409 1619.2313 -499.49283 -31050.261 -2594.2392 0 249100 -2594.3593 -2594.3593 -634.63775 746.37548 -39.103675 -2611.1851 -2594.3593 0 249200 -2594.3669 -2594.3669 -4.2612138 -96.060869 212.5945 -129.31727 -2594.3669 0 249300 -2594.367 -2594.367 -21.515296 -64.579559 -31.501108 31.534779 -2594.367 0 249400 -2594.367 -2594.367 -0.55337816 14.817521 7.7715714 -24.249227 -2594.367 0 249500 -2594.367 -2594.367 4.4286345 11.744967 7.246593 -5.7056565 -2594.367 0 249600 -2594.367 -2594.367 -1.508852 -1.0963942 -2.0503127 -1.3798491 -2594.367 0 249700 -2594.367 -2594.367 -0.90914136 -2.1011183 -0.2305085 -0.39579727 -2594.367 0 249724 -2594.367 -2594.367 -0.092397972 -0.4380918 -0.09978887 0.26068675 -2594.367 0 Loop time of 2.51873 on 1 procs for 661 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 = -2594.23924453 -2594.36704298 -2594.36704298 Force two-norm initial, final = 21.9075 0.000429494 Force max component initial, final = 20.8092 0.000293443 Final line search alpha, max atom move = 1 0.000293443 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6779 | 1.6779 | 1.6779 | 0.0 | 66.62 Neigh | 0.4438 | 0.4438 | 0.4438 | 0.0 | 17.62 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 5.15 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.03 Other | | 0.2664 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 238 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 : 249724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249724 -2595.79 -2595.79 -11397.548 1227.635 -445.83714 -34974.443 -2595.79 0 249800 -2595.9503 -2595.9503 -1275.3981 -547.74252 -506.05525 -2772.3966 -2595.9503 0 249900 -2595.9539 -2595.9539 9.4336672 122.78689 67.320892 -161.80678 -2595.9539 0 250000 -2595.9539 -2595.9539 -12.889311 -27.701082 8.97611 -19.94296 -2595.9539 0 250100 -2595.9539 -2595.9539 -12.536027 -5.8639903 -5.0856649 -26.658427 -2595.9539 0 250200 -2595.9539 -2595.9539 1.6382123 1.5887021 1.7600036 1.5659311 -2595.9539 0 250300 -2595.9539 -2595.9539 1.0038708 1.2210625 -1.2523174 3.0428674 -2595.9539 0 250387 -2595.9539 -2595.9539 0.010279293 -0.0048798549 0.012369712 0.023348021 -2595.9539 0 Loop time of 2.54722 on 1 procs for 663 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 = -2595.79004227 -2595.95391388 -2595.95391388 Force two-norm initial, final = 24.6551 3.06382e-05 Force max component initial, final = 23.4281 1.56403e-05 Final line search alpha, max atom move = 1 1.56403e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5795 | 1.5795 | 1.5795 | 0.0 | 62.01 Neigh | 0.56884 | 0.56884 | 0.56884 | 0.0 | 22.33 Comm | 0.15755 | 0.15755 | 0.15755 | 0.0 | 6.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.03 Other | | 0.2404 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 212 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 : 250387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250387 -2597.5358 -2597.5358 -12365.084 769.9023 -367.55979 -37497.595 -2597.5358 0 250400 -2597.6933 -2597.6933 -709.02865 1882.494 1898.468 -5908.048 -2597.6933 0 250500 -2597.7311 -2597.7311 -216.40188 477.73402 -883.2505 -243.68915 -2597.7311 0 250600 -2597.7316 -2597.7316 20.651415 -6.8872069 -20.438534 89.279985 -2597.7316 0 250700 -2597.7316 -2597.7316 -61.440982 -70.5335 -130.38673 16.597289 -2597.7316 0 250800 -2597.7316 -2597.7316 -5.6387872 -1.4147012 -10.519231 -4.9824298 -2597.7316 0 250900 -2597.7316 -2597.7316 -6.2461024 -8.5816996 -3.1451797 -7.0114277 -2597.7316 0 251000 -2597.7316 -2597.7316 0.010243653 0.03489588 0.010816624 -0.014981547 -2597.7316 0 251021 -2597.7316 -2597.7316 -0.022819478 -0.033771698 -0.026231116 -0.0084556185 -2597.7316 0 Loop time of 2.3576 on 1 procs for 634 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 = -2597.53577898 -2597.73163322 -2597.73163322 Force two-norm initial, final = 26.4662 3.08218e-05 Force max component initial, final = 25.1049 2.25953e-05 Final line search alpha, max atom move = 1 2.25953e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5694 | 1.5694 | 1.5694 | 0.0 | 66.57 Neigh | 0.44818 | 0.44818 | 0.44818 | 0.0 | 19.01 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 6.04 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.03 Other | | 0.1965 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 196 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 : 251021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251021 -2599.4233 -2599.4233 -12956.256 -127.79808 179.22864 -38920.2 -2599.4233 0 251100 -2599.6352 -2599.6352 459.11103 2642.0837 -2659.6703 1394.9197 -2599.6352 0 251200 -2599.638 -2599.638 -155.55824 -352.74633 -205.87701 91.948628 -2599.638 0 251300 -2599.6381 -2599.6381 -4.9591987 38.226987 -37.590313 -15.514271 -2599.6381 0 251400 -2599.6381 -2599.6381 13.292503 31.131703 -1.0232907 9.7690949 -2599.6381 0 251500 -2599.6381 -2599.6381 -0.080572922 -0.1357359 -0.085102691 -0.020880176 -2599.6381 0 251600 -2599.6381 -2599.6381 -0.01354375 -0.016420416 0.0036290774 -0.02783991 -2599.6381 0 251615 -2599.6381 -2599.6381 0.0060616281 -0.00049308318 0.014744757 0.00393321 -2599.6381 0 Loop time of 2.38701 on 1 procs for 594 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 = -2599.42331536 -2599.63811685 -2599.63811685 Force two-norm initial, final = 27.493 1.02399e-05 Force max component initial, final = 26.0427 9.86111e-06 Final line search alpha, max atom move = 1 9.86111e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 62.72 Neigh | 0.49074 | 0.49074 | 0.49074 | 0.0 | 20.56 Comm | 0.20843 | 0.20843 | 0.20843 | 0.0 | 8.73 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.03 Other | | 0.1896 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 219 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 : 251615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251615 -2601.3459 -2601.3459 -13015.642 -1553.1352 707.40826 -38201.198 -2601.3459 0 251700 -2601.5536 -2601.5536 -770.80736 -1476.3326 -1184.7584 348.66891 -2601.5536 0 251800 -2601.5565 -2601.5565 -13.536706 -78.738456 22.010442 16.117896 -2601.5565 0 251900 -2601.5565 -2601.5565 -5.0073639 -9.702123 11.552837 -16.872806 -2601.5565 0 252000 -2601.5565 -2601.5565 3.6373724 14.587287 -8.1613069 4.4861372 -2601.5565 0 252100 -2601.5565 -2601.5565 0.74181401 0.64147192 0.6862533 0.89771681 -2601.5565 0 252185 -2601.5565 -2601.5565 0.11197381 0.052650197 0.18088322 0.10238803 -2601.5565 0 Loop time of 2.11041 on 1 procs for 570 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 = -2601.34588601 -2601.55650393 -2601.55650393 Force two-norm initial, final = 27.0367 0.000166283 Force max component initial, final = 25.5471 0.000120904 Final line search alpha, max atom move = 1 0.000120904 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4191 | 1.4191 | 1.4191 | 0.0 | 67.24 Neigh | 0.40876 | 0.40876 | 0.40876 | 0.0 | 19.37 Comm | 0.081239 | 0.081239 | 0.081239 | 0.0 | 3.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.03 Other | | 0.2005 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 181 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 : 252185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252185 -2603.1316 -2603.1316 -12096.235 -3355.271 1622.0513 -34555.484 -2603.1316 0 252200 -2603.2748 -2603.2748 3399.9228 -5012.1876 -3632.1408 18844.097 -2603.2748 0 252300 -2603.3011 -2603.3011 71.450413 -382.05109 1090.098 -493.69571 -2603.3011 0 252400 -2603.3023 -2603.3023 -0.9634901 71.030689 -60.086796 -13.834363 -2603.3023 0 252500 -2603.3023 -2603.3023 2.5918279 8.7293851 -6.4017732 5.447872 -2603.3023 0 252600 -2603.3024 -2603.3024 -9.5156063 -10.815726 -14.591018 -3.1400749 -2603.3024 0 252700 -2603.3024 -2603.3024 1.3334079 3.5549205 -12.717759 13.163063 -2603.3024 0 252789 -2603.3024 -2603.3024 -0.10841518 -0.59408919 0.43192775 -0.16308412 -2603.3024 0 Loop time of 2.38595 on 1 procs for 604 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 = -2603.13155579 -2603.30235201 -2603.30235201 Force two-norm initial, final = 24.5655 0.000523949 Force max component initial, final = 23.0964 0.000396858 Final line search alpha, max atom move = 1 0.000396858 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 67.70 Neigh | 0.4652 | 0.4652 | 0.4652 | 0.0 | 19.50 Comm | 0.10157 | 0.10157 | 0.10157 | 0.0 | 4.26 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.03 Other | | 0.203 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 213 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 : 252789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252789 -2604.5374 -2604.5374 -9250.0301 -4878.8218 3203.9349 -26075.204 -2604.5374 0 252800 -2604.6175 -2604.6175 -1152.8189 -1858.8677 -836.3322 -763.25674 -2604.6175 0 252900 -2604.6345 -2604.6345 991.46626 1438.7134 1203.7712 331.91423 -2604.6345 0 253000 -2604.6352 -2604.6352 -46.976172 -38.287991 -83.871056 -18.769469 -2604.6352 0 253100 -2604.6352 -2604.6352 10.619366 7.194868 29.390054 -4.726824 -2604.6352 0 253200 -2604.6352 -2604.6352 -0.12798529 -0.29063986 -0.18763772 0.094321706 -2604.6352 0 253300 -2604.6352 -2604.6352 -0.0061015105 -0.0063405164 0.0075474864 -0.019511501 -2604.6352 0 253400 -2604.6352 -2604.6352 -3.5247874e-05 -4.3469193e-05 -5.4821484e-05 -7.4529465e-06 -2604.6352 0 253404 -2604.6352 -2604.6352 -3.3842017e-05 -7.5369438e-05 3.5774891e-05 -6.1931503e-05 -2604.6352 0 Loop time of 2.39939 on 1 procs for 615 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 = -2604.53736218 -2604.63522244 -2604.63522244 Force two-norm initial, final = 18.8876 7.65998e-08 Force max component initial, final = 17.42 5.03338e-08 Final line search alpha, max atom move = 1 5.03338e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5073 | 1.5073 | 1.5073 | 0.0 | 62.82 Neigh | 0.47774 | 0.47774 | 0.47774 | 0.0 | 19.91 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 6.48 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.03 Other | | 0.258 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 218 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 : 253404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253404 -2605.3153 -2605.3153 -5214.1965 -6615.3802 5079.7371 -14106.946 -2605.3153 0 253500 -2605.343 -2605.343 -52.608736 -81.732856 41.82674 -117.92009 -2605.343 0 253600 -2605.3433 -2605.3433 -5.986914 -14.540822 5.2684136 -8.6883336 -2605.3433 0 253700 -2605.3433 -2605.3433 -11.043704 -1.7657246 -12.371951 -18.993435 -2605.3433 0 253800 -2605.3433 -2605.3433 -1.4676227 -0.40075131 -2.395418 -1.6066988 -2605.3433 0 253900 -2605.3433 -2605.3433 -1.451772 0.98278363 -0.055472903 -5.2826268 -2605.3433 0 254000 -2605.3433 -2605.3433 0.21271037 0.38206669 0.12755119 0.12851322 -2605.3433 0 254100 -2605.3433 -2605.3433 0.18961634 -0.19054947 0.52885715 0.23054134 -2605.3433 0 254200 -2605.3433 -2605.3433 -0.0037220469 -0.0038983863 0.00051393017 -0.0077816847 -2605.3433 0 254300 -2605.3433 -2605.3433 1.678429e-05 1.5770417e-05 1.9279991e-05 1.5302462e-05 -2605.3433 0 254367 -2605.3433 -2605.3433 2.9222954e-07 8.0531143e-07 -4.3708058e-08 1.1508524e-07 -2605.3433 0 Loop time of 3.31557 on 1 procs for 963 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 = -2605.31526611 -2605.34326517 -2605.34326517 Force two-norm initial, final = 11.4458 6.54241e-10 Force max component initial, final = 9.42113 5.37767e-10 Final line search alpha, max atom move = 1 5.37767e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4414 | 2.4414 | 2.4414 | 0.0 | 73.63 Neigh | 0.43605 | 0.43605 | 0.43605 | 0.0 | 13.15 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 3.49 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.04 Other | | 0.3211 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 174 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 : 254367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254367 -2605.3579 -2605.3579 -218.84472 -7468.4492 6856.5629 -44.647891 -2605.3579 0 254400 -2605.3588 -2605.3588 0.11957721 0.86520135 -0.32538069 -0.18108904 -2605.3588 0 254500 -2605.3588 -2605.3588 -0.00059636587 -0.0053612317 0.014261223 -0.010689089 -2605.3588 0 254600 -2605.3588 -2605.3588 -0.00016601588 -0.017218353 0.0040743425 0.012645963 -2605.3588 0 254681 -2605.3588 -2605.3588 -2.9180472e-05 -0.0019959306 0.0018849002 2.3489017e-05 -2605.3588 0 Loop time of 1.00108 on 1 procs for 314 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 = -2605.35792728 -2605.35877531 -2605.35877531 Force two-norm initial, final = 6.76972 1.89399e-06 Force max component initial, final = 4.98678 1.33294e-06 Final line search alpha, max atom move = 1 1.33294e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82447 | 0.82447 | 0.82447 | 0.0 | 82.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 1.95 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.04 Other | | 0.1566 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254681 -2604.7732 -2604.7732 4114.7367 -7455.6651 7761.8684 12038.007 -2604.7732 0 254700 -2604.791 -2604.791 -1506.8945 -567.71696 -3594.8555 -358.11109 -2604.791 0 254800 -2604.7933 -2604.7933 -703.47998 -630.16337 -605.22702 -875.04957 -2604.7933 0 254900 -2604.7934 -2604.7934 -7.0504405 -17.963254 -22.867356 19.679289 -2604.7934 0 255000 -2604.7934 -2604.7934 -23.090626 -7.779969 -30.343034 -31.148875 -2604.7934 0 255100 -2604.7934 -2604.7934 0.7714543 5.6567612 -6.0547632 2.7123648 -2604.7934 0 255156 -2604.7934 -2604.7934 0.059212806 0.061211452 0.03236271 0.084064255 -2604.7934 0 Loop time of 1.96708 on 1 procs for 475 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 = -2604.77316616 -2604.79340132 -2604.79340132 Force two-norm initial, final = 11.1811 0.000118724 Force max component initial, final = 8.03787 5.61277e-05 Final line search alpha, max atom move = 1 5.61277e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 61.55 Neigh | 0.49816 | 0.49816 | 0.49816 | 0.0 | 25.32 Comm | 0.052806 | 0.052806 | 0.052806 | 0.0 | 2.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.03 Other | | 0.2045 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 200 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 : 255156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255156 -2603.825 -2603.825 7333.0493 1507.2844 149.44655 20342.417 -2603.825 0 255200 -2603.872 -2603.872 -1697.4725 -411.10724 -1218.9259 -3462.3843 -2603.872 0 255300 -2603.8751 -2603.8751 18.809522 42.331621 128.60779 -114.51085 -2603.8751 0 255400 -2603.8751 -2603.8751 1.2131262 21.1487 3.7424585 -21.25178 -2603.8751 0 255500 -2603.8751 -2603.8751 2.4237365 -0.044281572 3.1512947 4.1641965 -2603.8751 0 255600 -2603.8751 -2603.8751 -0.9137536 -0.84786572 -1.2035962 -0.68979885 -2603.8751 0 255700 -2603.8751 -2603.8751 -0.0011777033 0.18878294 -2.1107278 1.9184117 -2603.8751 0 255732 -2603.8751 -2603.8751 -2.7551427 -2.4027831 -2.8149626 -3.0476823 -2603.8751 0 Loop time of 2.14692 on 1 procs for 576 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 = -2603.82497294 -2603.87513492 -2603.87513492 Force two-norm initial, final = 14.4441 0.00330934 Force max component initial, final = 13.5846 0.00203512 Final line search alpha, max atom move = 1 0.00203512 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5427 | 1.5427 | 1.5427 | 0.0 | 71.86 Neigh | 0.29647 | 0.29647 | 0.29647 | 0.0 | 13.81 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 5.84 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.03 Other | | 0.1815 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255732 -2602.7539 -2602.7539 8287.8455 -6171.9563 7084.3389 23951.154 -2602.7539 0 255800 -2602.822 -2602.822 -274.11805 -121.12984 -290.20224 -411.02207 -2602.822 0 255900 -2602.8234 -2602.8234 -270.26681 -130.16079 -466.72261 -213.91703 -2602.8234 0 256000 -2602.8234 -2602.8234 16.721833 23.306413 14.350851 12.508236 -2602.8234 0 256100 -2602.8234 -2602.8234 0.74223765 -7.0847408 9.5922536 -0.28079987 -2602.8234 0 256200 -2602.8234 -2602.8234 -1.7914278 -0.53753582 0.46475464 -5.3015022 -2602.8234 0 256300 -2602.8234 -2602.8234 0.12662067 0.41924008 0.011236977 -0.050615058 -2602.8234 0 256400 -2602.8234 -2602.8234 0.057062093 -0.10904341 0.099359419 0.18087027 -2602.8234 0 256500 -2602.8234 -2602.8234 -0.011489791 -0.032360741 -0.0023607449 0.00025211137 -2602.8234 0 256506 -2602.8234 -2602.8234 0.00044862103 0.0039595612 -0.0032847165 0.00067101831 -2602.8234 0 Loop time of 2.74617 on 1 procs for 774 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 = -2602.75387828 -2602.8234124 -2602.8234124 Force two-norm initial, final = 18.0938 1.19384e-05 Force max component initial, final = 15.9984 2.64605e-06 Final line search alpha, max atom move = 1 2.64605e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9257 | 1.9257 | 1.9257 | 0.0 | 70.12 Neigh | 0.38776 | 0.38776 | 0.38776 | 0.0 | 14.12 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 5.99 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.015639 | 0.015639 | 0.015639 | 0.0 | 0.57 Other | | 0.2523 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 182 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 : 256506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256506 -2601.6015 -2601.6015 9044.7845 -5538.604 6596.8083 26076.149 -2601.6015 0 256600 -2601.6827 -2601.6827 96.659222 162.26256 28.866384 98.84872 -2601.6827 0 256700 -2601.6829 -2601.6829 -30.219354 -46.545774 0.28735186 -44.399639 -2601.6829 0 256800 -2601.6829 -2601.6829 12.330039 7.5829463 10.455764 18.951406 -2601.6829 0 256900 -2601.6829 -2601.6829 -5.8345738 -11.940553 -2.4633063 -3.0998623 -2601.6829 0 257000 -2601.6829 -2601.6829 -0.060228678 -0.0616072 -0.050882556 -0.068196278 -2601.6829 0 257100 -2601.6829 -2601.6829 -0.013920748 -0.04070419 -0.0081219283 0.0070638761 -2601.6829 0 257165 -2601.6829 -2601.6829 0.00035931886 0.0014657361 -0.00035916649 -2.8613025e-05 -2601.6829 0 Loop time of 2.4814 on 1 procs for 659 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 = -2601.60145343 -2601.68286426 -2601.68286426 Force two-norm initial, final = 19.3624 1.21008e-06 Force max component initial, final = 17.4227 9.79773e-07 Final line search alpha, max atom move = 1 9.79773e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.749 | 1.749 | 1.749 | 0.0 | 70.48 Neigh | 0.41692 | 0.41692 | 0.41692 | 0.0 | 16.80 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 5.02 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Other | | 0.1898 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 187 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 : 257165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257165 -2600.5205 -2600.5205 8736.7615 -4831.8706 5728.0725 25314.083 -2600.5205 0 257200 -2600.5906 -2600.5906 312.58475 2667.6935 578.4289 -2308.3682 -2600.5906 0 257300 -2600.5951 -2600.5951 275.40115 388.92121 259.87741 177.40484 -2600.5951 0 257400 -2600.5953 -2600.5953 23.863171 22.581024 25.157229 23.85126 -2600.5953 0 257500 -2600.5953 -2600.5953 -47.893436 -131.14979 3.4976583 -16.028175 -2600.5953 0 257600 -2600.5953 -2600.5953 -4.0722306 -4.5412942 -6.6656997 -1.0096978 -2600.5953 0 257700 -2600.5953 -2600.5953 0.45267539 0.36323356 0.26897428 0.72581832 -2600.5953 0 257800 -2600.5953 -2600.5953 0.50302049 0.1896906 0.67302259 0.64634829 -2600.5953 0 257900 -2600.5953 -2600.5953 -2.1326125 -1.3623782 -2.2810283 -2.7544311 -2600.5953 0 258000 -2600.5953 -2600.5953 -0.011196134 0.00942431 -0.01043671 -0.032576001 -2600.5953 0 258059 -2600.5953 -2600.5953 0.0017574059 0.0012457114 0.0073112162 -0.0032847098 -2600.5953 0 Loop time of 3.16848 on 1 procs for 894 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 = -2600.520504 -2600.59532103 -2600.59532103 Force two-norm initial, final = 18.6086 9.62972e-06 Force max component initial, final = 16.9188 4.88768e-06 Final line search alpha, max atom move = 1 4.88768e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2351 | 2.2351 | 2.2351 | 0.0 | 70.54 Neigh | 0.39978 | 0.39978 | 0.39978 | 0.0 | 12.62 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 5.33 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.03 Other | | 0.3634 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 198 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 : 258059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258059 -2599.587 -2599.587 7598.752 -3975.7077 4639.7477 22132.216 -2599.587 0 258100 -2599.642 -2599.642 121.30136 363.47691 458.22244 -457.79526 -2599.642 0 258200 -2599.6444 -2599.6444 2.4353313 41.984135 -47.87816 13.200018 -2599.6444 0 258300 -2599.6444 -2599.6444 16.164387 -21.479239 43.787201 26.185198 -2599.6444 0 258400 -2599.6444 -2599.6444 -9.9016841 -16.568443 -2.0624718 -11.074138 -2599.6444 0 258500 -2599.6444 -2599.6444 0.28017243 -0.79003803 1.8577031 -0.22714781 -2599.6444 0 258600 -2599.6444 -2599.6444 0.05892376 0.14644539 0.1163168 -0.085990915 -2599.6444 0 258700 -2599.6444 -2599.6444 0.0019559596 -0.0027678669 0.0048339168 0.0038018289 -2599.6444 0 258800 -2599.6444 -2599.6444 -0.00012031699 -0.0015469741 0.0018532251 -0.00066720204 -2599.6444 0 258834 -2599.6444 -2599.6444 -7.231199e-06 -5.3387446e-06 -6.2405854e-06 -1.0114267e-05 -2599.6444 0 Loop time of 2.69724 on 1 procs for 775 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 = -2599.58699461 -2599.64442951 -2599.64442951 Force two-norm initial, final = 16.1919 1.19927e-08 Force max component initial, final = 14.7967 6.76177e-09 Final line search alpha, max atom move = 1 6.76177e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0448 | 2.0448 | 2.0448 | 0.0 | 75.81 Neigh | 0.38923 | 0.38923 | 0.38923 | 0.0 | 14.43 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 4.40 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.03 Other | | 0.1433 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 156 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 : 258834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258834 -2598.8386 -2598.8386 6246.7051 -2974.622 3660.4451 18054.292 -2598.8386 0 258900 -2598.8758 -2598.8758 -208.14489 2508.202 -3318.8053 186.16866 -2598.8758 0 259000 -2598.8766 -2598.8766 -44.324037 -3.9733277 -132.66845 3.6696687 -2598.8766 0 259100 -2598.8766 -2598.8766 -0.34686697 -1.7918495 1.2367626 -0.48551398 -2598.8766 0 259200 -2598.8766 -2598.8766 -3.1789873 -13.37044 -4.5575743 8.3910523 -2598.8766 0 259300 -2598.8766 -2598.8766 -0.15460631 1.0931259 0.36392618 -1.920871 -2598.8766 0 259400 -2598.8766 -2598.8766 -0.12423988 0.33226511 -0.35452861 -0.35045615 -2598.8766 0 259410 -2598.8766 -2598.8766 0.5952852 0.054661364 1.6799729 0.051221307 -2598.8766 0 Loop time of 2.20047 on 1 procs for 576 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 = -2598.83860451 -2598.87659477 -2598.87659477 Force two-norm initial, final = 13.1488 0.00115343 Force max component initial, final = 12.0737 0.0011237 Final line search alpha, max atom move = 1 0.0011237 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5972 | 1.5972 | 1.5972 | 0.0 | 72.58 Neigh | 0.34214 | 0.34214 | 0.34214 | 0.0 | 15.55 Comm | 0.098065 | 0.098065 | 0.098065 | 0.0 | 4.46 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.03 Other | | 0.1622 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 169 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 : 259410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259410 -2598.2942 -2598.2942 4603.6418 -2176.1066 2701.1951 13285.837 -2598.2942 0 259500 -2598.3146 -2598.3146 374.60545 502.3148 724.14293 -102.64138 -2598.3146 0 259600 -2598.3148 -2598.3148 11.386864 30.591927 13.522172 -9.9535062 -2598.3148 0 259700 -2598.3148 -2598.3148 -98.76857 -137.78954 -97.328225 -61.187943 -2598.3148 0 259800 -2598.3148 -2598.3148 -0.15455817 -0.1419292 -0.12707844 -0.19466686 -2598.3148 0 259900 -2598.3148 -2598.3148 -0.00010684548 -0.00035692618 -0.00041359339 0.00044998313 -2598.3148 0 259960 -2598.3148 -2598.3148 -2.5690871e-05 6.9120068e-06 -6.47422e-05 -1.9242419e-05 -2598.3148 0 Loop time of 2.02657 on 1 procs for 550 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2598.29418933 -2598.31475618 -2598.31475618 Force two-norm initial, final = 9.66651 1.12735e-07 Force max component initial, final = 8.88685 4.33125e-08 Final line search alpha, max atom move = 1 4.33125e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 63.30 Neigh | 0.44264 | 0.44264 | 0.44264 | 0.0 | 21.84 Comm | 0.059753 | 0.059753 | 0.059753 | 0.0 | 2.95 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.03 Other | | 0.2404 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 146 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 : 259960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259960 -2597.9616 -2597.9616 2758.5428 -1320.6549 1527.0682 8069.2152 -2597.9616 0 260000 -2597.969 -2597.969 -1024.417 -1092.8326 -165.61596 -1814.8025 -2597.969 0 260100 -2597.9694 -2597.9694 18.952232 47.39519 8.9917771 0.46972851 -2597.9694 0 260200 -2597.9694 -2597.9694 6.2093022 7.7991169 10.520276 0.30851352 -2597.9694 0 260300 -2597.9694 -2597.9694 -1.028643 -2.8560518 1.6375645 -1.8674418 -2597.9694 0 260400 -2597.9694 -2597.9694 0.73268061 1.0237256 1.0159317 0.15838457 -2597.9694 0 260481 -2597.9694 -2597.9694 0.020201444 0.031582987 0.01424173 0.014779614 -2597.9694 0 Loop time of 1.82725 on 1 procs for 521 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 = -2597.96159626 -2597.96937312 -2597.96937312 Force two-norm initial, final = 5.86058 2.60776e-05 Force max component initial, final = 5.39841 2.1132e-05 Final line search alpha, max atom move = 1 2.1132e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 72.52 Neigh | 0.25058 | 0.25058 | 0.25058 | 0.0 | 13.71 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 3.21 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.192 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260481 -2597.8429 -2597.8429 971.51761 -573.33236 554.13607 2933.7491 -2597.8429 0 260500 -2597.8439 -2597.8439 -246.67488 -794.78977 452.50143 -397.73628 -2597.8439 0 260600 -2597.844 -2597.844 -9.5613872 -31.913849 19.945211 -16.715524 -2597.844 0 260700 -2597.844 -2597.844 1.2820062 1.8861732 4.6254667 -2.6656213 -2597.844 0 260800 -2597.844 -2597.844 0.59075909 0.96045314 0.91050534 -0.098681207 -2597.844 0 260900 -2597.844 -2597.844 -0.00054633306 -0.0013867499 -0.0027369387 0.0024846894 -2597.844 0 261000 -2597.844 -2597.844 -6.5875188e-05 -0.0003530102 5.1411267e-05 0.00010397337 -2597.844 0 261100 -2597.844 -2597.844 -4.0012141e-05 -6.4656054e-05 -3.3996223e-05 -2.1384144e-05 -2597.844 0 261162 -2597.844 -2597.844 -1.2022627e-06 -1.3915959e-07 -6.3337085e-06 2.86608e-06 -2597.844 0 Loop time of 2.2884 on 1 procs for 681 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 = -2597.84294528 -2597.84399434 -2597.84399434 Force two-norm initial, final = 2.1414 4.67386e-09 Force max component initial, final = 1.96292 4.23793e-09 Final line search alpha, max atom move = 1 4.23793e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7958 | 1.7958 | 1.7958 | 0.0 | 78.47 Neigh | 0.1958 | 0.1958 | 0.1958 | 0.0 | 8.56 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 4.45 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.03 Other | | 0.1941 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261162 -2597.9377 -2597.9377 -814.43394 236.10372 -432.79263 -2246.6129 -2597.9377 0 261200 -2597.9383 -2597.9383 32.850317 -284.40828 85.527335 297.43189 -2597.9383 0 261300 -2597.9383 -2597.9383 38.639915 7.2149615 71.546944 37.15784 -2597.9383 0 261400 -2597.9383 -2597.9383 2.7927217 -2.4632133 6.4764388 4.3649396 -2597.9383 0 261500 -2597.9383 -2597.9383 -1.568093 2.3680148 -4.3125265 -2.7597674 -2597.9383 0 261590 -2597.9383 -2597.9383 -0.017130098 -0.01347236 0.0017845631 -0.039702497 -2597.9383 0 Loop time of 1.54822 on 1 procs for 428 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 = -2597.93774188 -2597.93830919 -2597.93830919 Force two-norm initial, final = 1.61144 2.8224e-05 Force max component initial, final = 1.50323 2.65653e-05 Final line search alpha, max atom move = 1 2.65653e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 70.82 Neigh | 0.29 | 0.29 | 0.29 | 0.0 | 18.73 Comm | 0.047689 | 0.047689 | 0.047689 | 0.0 | 3.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.04 Other | | 0.1134 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261590 -2598.2466 -2598.2466 -2298.7156 1383.7136 -1319.4855 -6960.375 -2598.2466 0 261600 -2598.2513 -2598.2513 1954.5603 3180.0185 -396.69554 3080.3579 -2598.2513 0 261700 -2598.2527 -2598.2527 13.365855 -41.479088 10.383234 71.193418 -2598.2527 0 261800 -2598.2527 -2598.2527 6.3798081 5.7739966 8.826227 4.5392007 -2598.2527 0 261900 -2598.2527 -2598.2527 -4.2483127 2.3004946 -8.4318674 -6.6135654 -2598.2527 0 262000 -2598.2527 -2598.2527 0.019613679 -0.015386665 -0.031862559 0.10609026 -2598.2527 0 262100 -2598.2527 -2598.2527 -0.036499157 -0.045421107 -0.025534321 -0.038542043 -2598.2527 0 262170 -2598.2527 -2598.2527 0.01279651 0.010232032 0.014766031 0.013391467 -2598.2527 0 Loop time of 2.11098 on 1 procs for 580 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 = -2598.24663646 -2598.25272333 -2598.25272333 Force two-norm initial, final = 5.08136 1.54938e-05 Force max component initial, final = 4.65711 9.87893e-06 Final line search alpha, max atom move = 1 9.87893e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5802 | 1.5802 | 1.5802 | 0.0 | 74.86 Neigh | 0.25818 | 0.25818 | 0.25818 | 0.0 | 12.23 Comm | 0.092904 | 0.092904 | 0.092904 | 0.0 | 4.40 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.04 Other | | 0.1788 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262170 -2598.7679 -2598.7679 -3799.4588 2114.3215 -2044.1407 -11468.557 -2598.7679 0 262200 -2598.7836 -2598.7836 -289.97956 -467.3978 41.791934 -444.33282 -2598.7836 0 262300 -2598.7849 -2598.7849 -144.16316 -70.644154 -12.312586 -349.53273 -2598.7849 0 262400 -2598.7849 -2598.7849 -8.9185599 -27.745787 -6.8071664 7.7972737 -2598.7849 0 262500 -2598.7849 -2598.7849 7.7239217 -9.3516021 30.14778 2.3755871 -2598.7849 0 262600 -2598.7849 -2598.7849 1.906644 1.6687448 -0.44097034 4.4921574 -2598.7849 0 262700 -2598.7849 -2598.7849 0.43907054 1.603001 -0.97429489 0.68850549 -2598.7849 0 262741 -2598.7849 -2598.7849 0.41087633 0.23067545 -0.47711844 1.479072 -2598.7849 0 Loop time of 2.12482 on 1 procs for 571 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 = -2598.76786742 -2598.78491176 -2598.78491176 Force two-norm initial, final = 8.34748 0.0012256 Force max component initial, final = 7.67275 0.000989553 Final line search alpha, max atom move = 1 0.000989553 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5446 | 1.5446 | 1.5446 | 0.0 | 72.69 Neigh | 0.34492 | 0.34492 | 0.34492 | 0.0 | 16.23 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 5.18 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.03 Other | | 0.1244 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 170 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 : 262741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262741 -2599.4922 -2599.4922 -5389.8048 2695.6563 -3128.8557 -15736.215 -2599.4922 0 262800 -2599.5235 -2599.5235 136.19591 88.205888 200.52953 119.85231 -2599.5235 0 262900 -2599.525 -2599.525 28.606581 47.436348 40.771821 -2.3884272 -2599.525 0 263000 -2599.525 -2599.525 -5.699737 -6.4201587 -7.6972857 -2.9817667 -2599.525 0 263100 -2599.525 -2599.525 2.9666767 1.9916157 16.710232 -9.8018174 -2599.525 0 263197 -2599.525 -2599.525 0.29254314 0.26953327 -0.93556775 1.5436639 -2599.525 0 Loop time of 1.79487 on 1 procs for 456 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 = -2599.49215419 -2599.52498925 -2599.52498925 Force two-norm initial, final = 11.4694 0.00124626 Force max component initial, final = 10.5263 0.00103261 Final line search alpha, max atom move = 1 0.00103261 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 63.79 Neigh | 0.39876 | 0.39876 | 0.39876 | 0.0 | 22.22 Comm | 0.070945 | 0.070945 | 0.070945 | 0.0 | 3.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.03 Other | | 0.1795 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 164 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 : 263197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263197 -2600.4014 -2600.4014 -6620.2163 3375.2507 -4012.9454 -19222.954 -2600.4014 0 263200 -2600.4116 -2600.4116 1410.7328 -19472.05 4610.3416 19093.906 -2600.4116 0 263300 -2600.4517 -2600.4517 357.65128 -288.49298 792.95661 568.49022 -2600.4517 0 263400 -2600.4519 -2600.4519 3.8394732 -7.8304292 -7.1388475 26.487696 -2600.4519 0 263500 -2600.4519 -2600.4519 -2.8525485 -0.90020207 -1.8990672 -5.7583761 -2600.4519 0 263600 -2600.4519 -2600.4519 -1.557023 -2.8781524 -1.3053733 -0.48754329 -2600.4519 0 263700 -2600.4519 -2600.4519 -0.65942919 -0.22516451 -0.84674072 -0.90638235 -2600.4519 0 263800 -2600.4519 -2600.4519 -0.12295902 -0.19555237 -0.032793947 -0.14053074 -2600.4519 0 263900 -2600.4519 -2600.4519 -0.0079651584 -0.023910692 0.0080334685 -0.0080182521 -2600.4519 0 264000 -2600.4519 -2600.4519 1.9634089e-06 2.8321976e-07 2.2058363e-06 3.4011706e-06 -2600.4519 0 264100 -2600.4519 -2600.4519 -6.5944463e-08 -1.0911638e-07 -8.8451989e-08 -2.6501772e-10 -2600.4519 0 264161 -2600.4519 -2600.4519 7.5533746e-08 -6.1144692e-08 -1.4083266e-08 3.018292e-07 -2600.4519 0 Loop time of 3.4883 on 1 procs for 964 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 = -2600.40143191 -2600.45187336 -2600.45187336 Force two-norm initial, final = 14.0565 2.35509e-10 Force max component initial, final = 12.8558 2.01861e-10 Final line search alpha, max atom move = 1 2.01861e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4611 | 2.4611 | 2.4611 | 0.0 | 70.55 Neigh | 0.50583 | 0.50583 | 0.50583 | 0.0 | 14.50 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 3.82 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.03 Other | | 0.3868 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62739 ave 62739 max 62739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62739 Ave neighs/atom = 540.853 Neighbor list builds = 203 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 : 264161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264161 -2601.4594 -2601.4594 -7615.4825 4073.7385 -4911.3559 -22008.83 -2601.4594 0 264200 -2601.5222 -2601.5222 1388.9692 1214.8355 819.31535 2132.7567 -2601.5222 0 264300 -2601.5255 -2601.5255 -499.90164 -703.74507 -633.20639 -162.75348 -2601.5255 0 264400 -2601.526 -2601.526 9.9285064 -28.479726 10.495116 47.770128 -2601.526 0 264500 -2601.526 -2601.526 -6.4168408 -8.2950712 -6.9168555 -4.0385957 -2601.526 0 264600 -2601.526 -2601.526 -0.87353725 -0.77274143 -1.1679911 -0.67987922 -2601.526 0 264700 -2601.526 -2601.526 -0.62484123 -0.34908165 -1.0550034 -0.47043861 -2601.526 0 264734 -2601.526 -2601.526 0.25770471 0.49167379 0.51815905 -0.23671872 -2601.526 0 Loop time of 2.24691 on 1 procs for 573 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 = -2601.45936617 -2601.52600702 -2601.52600702 Force two-norm initial, final = 16.1549 0.00070257 Force max component initial, final = 14.7149 0.000346351 Final line search alpha, max atom move = 1 0.000346351 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.577 | 1.577 | 1.577 | 0.0 | 70.18 Neigh | 0.37902 | 0.37902 | 0.37902 | 0.0 | 16.87 Comm | 0.090099 | 0.090099 | 0.090099 | 0.0 | 4.01 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.1999 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62819 ave 62819 max 62819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62819 Ave neighs/atom = 541.543 Neighbor list builds = 200 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 : 264734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264734 -2602.5957 -2602.5957 -8026.8898 4826.4932 -5651.343 -23255.82 -2602.5957 0 264800 -2602.6692 -2602.6692 -198.29006 -203.36471 -3.2618521 -388.24363 -2602.6692 0 264900 -2602.6705 -2602.6705 -1.3883471 36.034758 -38.695472 -1.5043277 -2602.6705 0 265000 -2602.6705 -2602.6705 6.0587248 14.094051 11.691664 -7.6095402 -2602.6705 0 265100 -2602.6705 -2602.6705 -0.10799503 7.5649804 1.7408893 -9.6298548 -2602.6705 0 265200 -2602.6705 -2602.6705 0.003146342 0.035291698 -0.021874115 -0.0039785567 -2602.6705 0 265275 -2602.6705 -2602.6705 -0.022253592 0.094231203 -0.15574805 -0.0052439283 -2602.6705 0 Loop time of 2.11571 on 1 procs for 541 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 = -2602.59573058 -2602.67050032 -2602.67050032 Force two-norm initial, final = 17.1937 0.000123559 Force max component initial, final = 15.5439 0.000104076 Final line search alpha, max atom move = 1 0.000104076 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 68.34 Neigh | 0.43419 | 0.43419 | 0.43419 | 0.0 | 20.52 Comm | 0.092843 | 0.092843 | 0.092843 | 0.0 | 4.39 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.03 Other | | 0.1418 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 176 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 : 265275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265275 -2603.6853 -2603.6853 -7490.9305 5514.802 -6181.1706 -21806.423 -2603.6853 0 265300 -2603.7458 -2603.7458 1014.533 129.88104 220.83483 2692.8831 -2603.7458 0 265400 -2603.7522 -2603.7522 78.725255 91.079546 28.569849 116.52637 -2603.7522 0 265500 -2603.7524 -2603.7524 -13.566254 -12.946398 -23.455138 -4.2972261 -2603.7524 0 265600 -2603.7524 -2603.7524 -3.8183966 -2.2878511 -4.9520509 -4.2152878 -2603.7524 0 265700 -2603.7524 -2603.7524 -0.15534236 -0.021336802 0.069431517 -0.51412181 -2603.7524 0 265800 -2603.7524 -2603.7524 0.63149578 0.40735456 1.1921685 0.29496427 -2603.7524 0 265900 -2603.7524 -2603.7524 0.11947313 0.065624037 0.17209724 0.12069811 -2603.7524 0 266000 -2603.7524 -2603.7524 -0.0013798928 -0.0051299278 -0.0020672384 0.0030574878 -2603.7524 0 266100 -2603.7524 -2603.7524 -1.5310423e-05 -7.1659098e-05 1.1260175e-05 1.4467654e-05 -2603.7524 0 266200 -2603.7524 -2603.7524 3.5458098e-08 8.5599944e-08 5.0707009e-08 -2.9932657e-08 -2603.7524 0 266214 -2603.7524 -2603.7524 1.7516053e-07 1.780453e-07 2.4021369e-07 1.0722259e-07 -2603.7524 0 Loop time of 3.30872 on 1 procs for 939 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 = -2603.68526827 -2603.75240045 -2603.75240045 Force two-norm initial, final = 16.408 2.17556e-10 Force max component initial, final = 14.5706 1.60478e-10 Final line search alpha, max atom move = 1 1.60478e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4597 | 2.4597 | 2.4597 | 0.0 | 74.34 Neigh | 0.3876 | 0.3876 | 0.3876 | 0.0 | 11.71 Comm | 0.099126 | 0.099126 | 0.099126 | 0.0 | 3.00 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.015748 | 0.015748 | 0.015748 | 0.0 | 0.48 Other | | 0.3462 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 163 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 : 266214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266214 -2604.5387 -2604.5387 -5771.1593 5906.0585 -6436.4374 -16783.099 -2604.5387 0 266300 -2604.5781 -2604.5781 -157.53324 1073.9334 -506.13114 -1040.402 -2604.5781 0 266400 -2604.5786 -2604.5786 -121.87414 6.6597783 -255.63314 -116.64907 -2604.5786 0 266500 -2604.5786 -2604.5786 0.11861146 -1.2809757 -2.3273295 3.9641396 -2604.5786 0 266600 -2604.5786 -2604.5786 -19.358449 -26.992081 10.301497 -41.384762 -2604.5786 0 266700 -2604.5786 -2604.5786 -0.1007868 -0.075487228 0.029285254 -0.25615841 -2604.5786 0 266800 -2604.5786 -2604.5786 -0.042681973 0.16764683 -0.10690268 -0.18879007 -2604.5786 0 266900 -2604.5786 -2604.5786 -0.0060226638 -0.015989089 -0.020348922 0.018270019 -2604.5786 0 267000 -2604.5786 -2604.5786 7.5239053e-05 5.1564719e-05 1.7840486e-05 0.00015631195 -2604.5786 0 267100 -2604.5786 -2604.5786 1.3636646e-07 7.3876848e-08 -1.2578543e-06 1.5930768e-06 -2604.5786 0 267104 -2604.5786 -2604.5786 -3.132375e-07 -4.0247636e-07 -4.8235811e-07 -5.4878046e-08 -2604.5786 0 Loop time of 3.22176 on 1 procs for 890 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 = -2604.53869952 -2604.57861376 -2604.57861376 Force two-norm initial, final = 13.2504 5.85814e-10 Force max component initial, final = 11.2109 3.22186e-10 Final line search alpha, max atom move = 1 3.22186e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3204 | 2.3204 | 2.3204 | 0.0 | 72.02 Neigh | 0.38169 | 0.38169 | 0.38169 | 0.0 | 11.85 Comm | 0.16983 | 0.16983 | 0.16983 | 0.0 | 5.27 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.04 Other | | 0.3485 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 176 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 : 267104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267104 -2604.9122 -2604.9122 -2355.121 6243.7994 -6070.0422 -7239.1202 -2604.9122 0 267200 -2604.9201 -2604.9201 9.823731 58.699135 -161.49926 132.27132 -2604.9201 0 267300 -2604.9201 -2604.9201 4.9090145 4.9236105 4.7586188 5.0448143 -2604.9201 0 267400 -2604.9201 -2604.9201 -0.8067573 -9.0112541 0.20719794 6.3837843 -2604.9201 0 267500 -2604.9201 -2604.9201 1.1654451 0.79037183 1.8580038 0.84795964 -2604.9201 0 267600 -2604.9201 -2604.9201 -0.014255566 -0.027947497 0.030639906 -0.045459106 -2604.9201 0 267700 -2604.9201 -2604.9201 -0.00024377537 0.0023855233 0.0010016188 -0.0041184682 -2604.9201 0 267800 -2604.9201 -2604.9201 1.6218284e-05 5.9562905e-05 2.1982484e-05 -3.2890538e-05 -2604.9201 0 267900 -2604.9201 -2604.9201 5.2900213e-08 -2.4746783e-07 -2.7481151e-08 4.3364962e-07 -2604.9201 0 267937 -2604.9201 -2604.9201 -1.0584087e-07 -1.3106943e-07 -1.2357482e-07 -6.2878368e-08 -2604.9201 0 Loop time of 2.87634 on 1 procs for 833 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 = -2604.91224509 -2604.92013728 -2604.92013728 Force two-norm initial, final = 7.75803 1.3155e-10 Force max component initial, final = 4.83463 8.75112e-11 Final line search alpha, max atom move = 1 8.75112e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2831 | 2.2831 | 2.2831 | 0.0 | 79.37 Neigh | 0.22177 | 0.22177 | 0.22177 | 0.0 | 7.71 Comm | 0.080878 | 0.080878 | 0.080878 | 0.0 | 2.81 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.03 Other | | 0.2894 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267937 -2604.5963 -2604.5963 2470.9317 6049.1676 -5077.5538 6441.1812 -2604.5963 0 268000 -2604.6019 -2604.6019 -41.003397 -126.44786 77.745265 -74.307595 -2604.6019 0 268100 -2604.6021 -2604.6021 -8.6880038 -1.5616282 1.6649184 -26.167302 -2604.6021 0 268200 -2604.6021 -2604.6021 -3.4505204 -3.3911044 -9.6916143 2.7311576 -2604.6021 0 268300 -2604.6021 -2604.6021 -0.81697831 -9.4461754 0.53577311 6.4594674 -2604.6021 0 268400 -2604.6021 -2604.6021 -0.13492954 -0.2515908 -0.25404094 0.10084311 -2604.6021 0 268500 -2604.6021 -2604.6021 0.064689695 0.08017748 0.14370044 -0.02980883 -2604.6021 0 268518 -2604.6021 -2604.6021 0.032655777 -0.023634334 0.018470089 0.10313158 -2604.6021 0 Loop time of 2.12549 on 1 procs for 581 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 = -2604.59628572 -2604.60208902 -2604.60208902 Force two-norm initial, final = 6.9777 7.39485e-05 Force max component initial, final = 4.30137 6.88696e-05 Final line search alpha, max atom move = 1 6.88696e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 75.21 Neigh | 0.25784 | 0.25784 | 0.25784 | 0.0 | 12.13 Comm | 0.055386 | 0.055386 | 0.055386 | 0.0 | 2.61 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.03 Other | | 0.2128 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 130 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 : 268518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268518 -2603.5488 -2603.5488 7798.1381 5197.4611 -3597.6251 21794.578 -2603.5488 0 268600 -2603.6069 -2603.6069 166.82142 -434.76892 618.76717 316.46601 -2603.6069 0 268700 -2603.6074 -2603.6074 -29.757041 -17.03541 -8.3411282 -63.894586 -2603.6074 0 268800 -2603.6074 -2603.6074 -10.073913 -0.87541208 -11.214512 -18.131816 -2603.6074 0 268900 -2603.6074 -2603.6074 -1.8455629 -1.5155917 0.9659843 -4.9870814 -2603.6074 0 269000 -2603.6074 -2603.6074 5.173737 7.918152 5.1398689 2.4631902 -2603.6074 0 269100 -2603.6074 -2603.6074 0.025732824 1.056753 -0.90255976 -0.076994788 -2603.6074 0 269200 -2603.6074 -2603.6074 -0.0025038995 -0.0071123986 -0.0067306984 0.0063313985 -2603.6074 0 269300 -2603.6074 -2603.6074 -6.4757147e-07 -5.8837386e-07 -6.8909375e-07 -6.6524681e-07 -2603.6074 0 269392 -2603.6074 -2603.6074 3.7388836e-07 4.3232572e-07 5.5691971e-07 1.3241965e-07 -2603.6074 0 Loop time of 3.26148 on 1 procs for 874 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 = -2603.54878474 -2603.6074082 -2603.6074082 Force two-norm initial, final = 16.0234 4.98223e-10 Force max component initial, final = 14.5555 3.72062e-10 Final line search alpha, max atom move = 1 3.72062e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2757 | 2.2757 | 2.2757 | 0.0 | 69.77 Neigh | 0.43892 | 0.43892 | 0.43892 | 0.0 | 13.46 Comm | 0.20842 | 0.20842 | 0.20842 | 0.0 | 6.39 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.04 Other | | 0.337 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 219 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 : 269392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269392 -2601.9519 -2601.9519 12273.082 3839.9216 -2103.7203 35083.045 -2601.9519 0 269400 -2602.0528 -2602.0528 -8924.7746 -18573.134 -7335.763 -865.4271 -2602.0528 0 269500 -2602.0943 -2602.0943 -169.7336 -558.79481 424.04001 -374.446 -2602.0943 0 269600 -2602.0948 -2602.0948 -39.684836 -74.815725 6.772614 -51.011398 -2602.0948 0 269700 -2602.0949 -2602.0949 -5.0889681 16.632511 -29.816024 -2.0833918 -2602.0949 0 269800 -2602.0949 -2602.0949 -2.8414059 -14.959989 2.8703252 3.5654458 -2602.0949 0 269900 -2602.0949 -2602.0949 -0.98725791 -3.1825809 2.752426 -2.5316188 -2602.0949 0 270000 -2602.0949 -2602.0949 0.66335724 -0.41302239 0.83219647 1.5708976 -2602.0949 0 270100 -2602.0949 -2602.0949 -0.43944931 -0.31010838 -0.7962704 -0.21196914 -2602.0949 0 270181 -2602.0949 -2602.0949 -0.003546644 0.0023662265 0.0061980039 -0.019204162 -2602.0949 0 Loop time of 2.91122 on 1 procs for 789 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 = -2601.95192174 -2602.09486292 -2602.09486292 Force two-norm initial, final = 25.0343 1.92994e-05 Force max component initial, final = 23.4361 1.28276e-05 Final line search alpha, max atom move = 1 1.28276e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9803 | 1.9803 | 1.9803 | 0.0 | 68.02 Neigh | 0.49944 | 0.49944 | 0.49944 | 0.0 | 17.16 Comm | 0.14665 | 0.14665 | 0.14665 | 0.0 | 5.04 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.03 Other | | 0.2837 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 236 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 : 270181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270181 -2600.0929 -2600.0929 14857.283 1945.3737 -807.8369 43434.311 -2600.0929 0 270200 -2600.278 -2600.278 -3064.8988 -4803.298 -962.7452 -3428.6532 -2600.278 0 270300 -2600.3012 -2600.3012 -171.29298 -424.07051 -146.26364 56.45521 -2600.3012 0 270400 -2600.3023 -2600.3023 -65.448043 -31.155294 -70.624895 -94.563939 -2600.3023 0 270500 -2600.3023 -2600.3023 -4.1688002 -5.4688408 -8.9945057 1.9569457 -2600.3023 0 270600 -2600.3023 -2600.3023 0.58606301 1.0445369 14.003231 -13.289579 -2600.3023 0 270700 -2600.3023 -2600.3023 0.55551856 1.2085159 0.45569898 0.0023408129 -2600.3023 0 270800 -2600.3023 -2600.3023 -0.17006657 -0.30611478 -0.058395235 -0.14568971 -2600.3023 0 270900 -2600.3023 -2600.3023 -0.00035034938 0.014722371 -0.0076929285 -0.0080804907 -2600.3023 0 271000 -2600.3023 -2600.3023 -5.8902772e-07 2.8751149e-07 -1.7726058e-06 -2.8198887e-07 -2600.3023 0 271096 -2600.3023 -2600.3023 8.0269079e-08 -3.759444e-08 1.2080285e-07 1.5759883e-07 -2600.3023 0 Loop time of 3.2496 on 1 procs for 915 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 = -2600.09285596 -2600.30230417 -2600.30230417 Force two-norm initial, final = 30.7882 1.63109e-10 Force max component initial, final = 29.0268 1.05313e-10 Final line search alpha, max atom move = 1 1.05313e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4553 | 2.4553 | 2.4553 | 0.0 | 75.56 Neigh | 0.41982 | 0.41982 | 0.41982 | 0.0 | 12.92 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 3.44 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.03 Other | | 0.2612 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 188 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 : 271096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271096 -2598.2099 -2598.2099 15716.327 294.57716 156.45993 46697.943 -2598.2099 0 271100 -2598.3116 -2598.3116 -45614.901 -65384.561 -68336.713 -3123.4292 -2598.3116 0 271200 -2598.4435 -2598.4435 -93.924584 -40.616748 0.4982698 -241.65527 -2598.4435 0 271300 -2598.4442 -2598.4442 21.661825 94.927043 -104.79507 74.853497 -2598.4442 0 271400 -2598.4442 -2598.4442 -34.502425 -37.347354 -30.366567 -35.793353 -2598.4442 0 271500 -2598.4442 -2598.4442 -24.735827 -28.094301 8.9207786 -55.033958 -2598.4442 0 271600 -2598.4442 -2598.4442 2.8673029 3.2073915 1.1425543 4.2519629 -2598.4442 0 271700 -2598.4442 -2598.4442 -0.33648962 0.87305975 -1.0141062 -0.86842243 -2598.4442 0 271800 -2598.4442 -2598.4442 1.1903798 1.444345 0.62794073 1.4988538 -2598.4442 0 271842 -2598.4442 -2598.4442 -0.026145268 0.17913265 -0.015956124 -0.24161233 -2598.4442 0 Loop time of 2.82963 on 1 procs for 746 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 = -2598.20987093 -2598.44420714 -2598.44420714 Force two-norm initial, final = 33.0316 0.000228338 Force max component initial, final = 31.2233 0.000161536 Final line search alpha, max atom move = 1 0.000161536 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9657 | 1.9657 | 1.9657 | 0.0 | 69.47 Neigh | 0.46436 | 0.46436 | 0.46436 | 0.0 | 16.41 Comm | 0.14102 | 0.14102 | 0.14102 | 0.0 | 4.98 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.03 Other | | 0.2573 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 218 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 : 271842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271842 -2596.4432 -2596.4432 15176.097 -909.9981 499.59977 45938.689 -2596.4432 0 271900 -2596.6598 -2596.6598 -108.47044 -758.33155 955.04736 -522.12713 -2596.6598 0 272000 -2596.6654 -2596.6654 461.35498 250.5919 464.93043 668.54261 -2596.6654 0 272100 -2596.6657 -2596.6657 53.264898 168.32421 -20.734518 12.205002 -2596.6657 0 272200 -2596.6658 -2596.6658 -9.2816656 -18.704155 -1.6049037 -7.5359381 -2596.6658 0 272300 -2596.6658 -2596.6658 17.520122 40.056277 13.085103 -0.58101464 -2596.6658 0 272400 -2596.6658 -2596.6658 1.2863435 0.91774824 1.8824799 1.0588023 -2596.6658 0 272479 -2596.6658 -2596.6658 0.1695201 0.85298262 0.15792774 -0.50235007 -2596.6658 0 Loop time of 2.63101 on 1 procs for 637 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 = -2596.44321548 -2596.66577436 -2596.66577436 Force two-norm initial, final = 32.4663 0.000704467 Force max component initial, final = 30.7324 0.000571008 Final line search alpha, max atom move = 1 0.000571008 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7343 | 1.7343 | 1.7343 | 0.0 | 65.92 Neigh | 0.58565 | 0.58565 | 0.58565 | 0.0 | 22.26 Comm | 0.10516 | 0.10516 | 0.10516 | 0.0 | 4.00 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.03 Other | | 0.2049 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 264 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 : 272479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272479 -2594.8583 -2594.8583 13875.666 -1710.6894 707.01919 42630.667 -2594.8583 0 272500 -2595.0318 -2595.0318 -579.64184 -1202.8978 -1886.8972 1350.8694 -2595.0318 0 272600 -2595.0497 -2595.0497 5.3124454 179.09863 -57.207872 -105.95342 -2595.0497 0 272700 -2595.0498 -2595.0498 20.274409 -185.16679 179.8294 66.160615 -2595.0498 0 272800 -2595.0498 -2595.0498 2.1138009 6.340679 -9.2563197 9.2570433 -2595.0498 0 272900 -2595.0498 -2595.0498 7.7848236 4.3110422 15.505046 3.5383832 -2595.0498 0 273000 -2595.0498 -2595.0498 0.48116712 0.76781769 -1.1706835 1.8463672 -2595.0498 0 273100 -2595.0498 -2595.0498 -0.13266444 0.81561587 -0.28948059 -0.92412859 -2595.0498 0 273200 -2595.0498 -2595.0498 0.013007309 0.026693374 -0.0020659721 0.014394525 -2595.0498 0 273300 -2595.0498 -2595.0498 0.0083300896 -0.0066090182 0.00021248581 0.031386801 -2595.0498 0 273400 -2595.0498 -2595.0498 3.8243884e-05 -0.00025162892 0.00040517997 -3.8819404e-05 -2595.0498 0 273418 -2595.0498 -2595.0498 9.9527074e-06 1.3994317e-05 1.0705373e-05 5.158432e-06 -2595.0498 0 Loop time of 2.70065 on 1 procs for 939 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.85829065 -2595.04976529 -2595.04976529 Force two-norm initial, final = 30.1171 3.24465e-08 Force max component initial, final = 28.535 9.37296e-09 Final line search alpha, max atom move = 1 9.37296e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9776 | 1.9776 | 1.9776 | 0.0 | 73.23 Neigh | 0.38456 | 0.38456 | 0.38456 | 0.0 | 14.24 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 4.51 Output | 0.0020182 | 0.0020182 | 0.0020182 | 0.0 | 0.07 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.07 Other | | 0.2129 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 222 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 : 273418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273418 -2593.4865 -2593.4865 12347.816 -1841.8884 853.18431 38032.152 -2593.4865 0 273500 -2593.6349 -2593.6349 -359.24042 -76.719471 332.1421 -1333.1439 -2593.6349 0 273600 -2593.6372 -2593.6372 -79.442946 -159.10312 -51.913353 -27.312359 -2593.6372 0 273700 -2593.6372 -2593.6372 6.690333 21.948423 -3.2031295 1.3257056 -2593.6372 0 273800 -2593.6372 -2593.6372 1.9346767 2.142144 0.080512901 3.5813733 -2593.6372 0 273900 -2593.6372 -2593.6372 0.001120559 -0.076742718 0.016091524 0.064012872 -2593.6372 0 273964 -2593.6372 -2593.6372 -0.023492422 0.020047062 -0.19053016 0.10000583 -2593.6372 0 Loop time of 2.16698 on 1 procs for 546 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 = -2593.48647732 -2593.63722194 -2593.63722194 Force two-norm initial, final = 26.8478 0.000155557 Force max component initial, final = 25.4704 0.000127654 Final line search alpha, max atom move = 1 0.000127654 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4449 | 1.4449 | 1.4449 | 0.0 | 66.68 Neigh | 0.42734 | 0.42734 | 0.42734 | 0.0 | 19.72 Comm | 0.096552 | 0.096552 | 0.096552 | 0.0 | 4.46 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.1974 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 179 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 : 273964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273964 -2592.3286 -2592.3286 10306.287 -2312.6571 810.50535 32421.013 -2592.3286 0 274000 -2592.4339 -2592.4339 2641.1503 3720.8698 2567.6471 1634.9341 -2592.4339 0 274100 -2592.4395 -2592.4395 -261.99035 -52.860482 -614.14711 -118.96347 -2592.4395 0 274200 -2592.4395 -2592.4395 -32.365524 -66.752983 -3.0854394 -27.258151 -2592.4395 0 274300 -2592.4395 -2592.4395 6.1337068 7.4400607 18.403305 -7.4422456 -2592.4395 0 274400 -2592.4395 -2592.4395 -0.88907361 0.072433497 -2.9896427 0.2499884 -2592.4395 0 274500 -2592.4395 -2592.4395 0.64873586 0.79063267 4.1064261 -2.9508512 -2592.4395 0 274600 -2592.4395 -2592.4395 0.082130745 0.71716743 -0.40391677 -0.066858422 -2592.4395 0 274700 -2592.4395 -2592.4395 0.00034549407 4.1043356e-06 0.0019550765 -0.0009226986 -2592.4395 0 274800 -2592.4395 -2592.4395 -1.6810897e-05 -8.8846183e-05 8.1041857e-05 -4.2628365e-05 -2592.4395 0 274876 -2592.4395 -2592.4395 -8.007057e-07 -1.6329847e-06 -8.1485153e-07 4.5719141e-08 -2592.4395 0 Loop time of 3.2296 on 1 procs for 912 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 = -2592.32858134 -2592.43954961 -2592.43954961 Force two-norm initial, final = 22.9114 1.26333e-09 Force max component initial, final = 21.723 1.09466e-09 Final line search alpha, max atom move = 1 1.09466e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3798 | 2.3798 | 2.3798 | 0.0 | 73.69 Neigh | 0.43738 | 0.43738 | 0.43738 | 0.0 | 13.54 Comm | 0.097325 | 0.097325 | 0.097325 | 0.0 | 3.01 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.03 Other | | 0.3138 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 182 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 : 274876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274876 -2591.378 -2591.378 8354.3198 -2244.0647 582.62204 26724.402 -2591.378 0 274900 -2591.448 -2591.448 253.535 54.780954 -330.33244 1036.1565 -2591.448 0 275000 -2591.4544 -2591.4544 47.551853 -37.270644 152.61263 27.313567 -2591.4544 0 275100 -2591.4546 -2591.4546 6.6504893 6.8784458 6.9305337 6.1424885 -2591.4546 0 275200 -2591.4546 -2591.4546 7.0889722 2.1771816 29.47008 -10.380345 -2591.4546 0 275300 -2591.4546 -2591.4546 -0.21418383 -0.59421438 -0.22562105 0.17728396 -2591.4546 0 275400 -2591.4546 -2591.4546 -0.099311916 -0.077251051 0.00081204953 -0.22149675 -2591.4546 0 275500 -2591.4546 -2591.4546 -0.042313728 -0.071597201 -0.077501749 0.022157765 -2591.4546 0 275600 -2591.4546 -2591.4546 0.0056611848 -0.048432384 0.059372884 0.0060430547 -2591.4546 0 275700 -2591.4546 -2591.4546 0.00026912969 -0.0001397343 0.00062277969 0.00032434366 -2591.4546 0 275800 -2591.4546 -2591.4546 -7.63526e-06 2.835486e-06 -2.9469194e-05 3.727928e-06 -2591.4546 0 275900 -2591.4546 -2591.4546 -2.2090991e-08 2.1423159e-08 -7.8018362e-08 -9.67777e-09 -2591.4546 0 275977 -2591.4546 -2591.4546 2.8226374e-09 -6.6138721e-08 5.1111889e-08 2.3494744e-08 -2591.4546 0 Loop time of 3.61424 on 1 procs for 1101 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 = -2591.37800102 -2591.45463344 -2591.45463344 Force two-norm initial, final = 18.8955 6.70445e-11 Force max component initial, final = 17.9136 4.43506e-11 Final line search alpha, max atom move = 1 4.43506e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6864 | 2.6864 | 2.6864 | 0.0 | 74.33 Neigh | 0.50049 | 0.50049 | 0.50049 | 0.0 | 13.85 Comm | 0.094834 | 0.094834 | 0.094834 | 0.0 | 2.62 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.04 Other | | 0.3308 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 172 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 : 275977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275977 -2590.6285 -2590.6285 6573.4709 -1937.0858 530.11705 21127.381 -2590.6285 0 276000 -2590.6717 -2590.6717 207.59489 -305.5758 2322.4403 -1394.0798 -2590.6717 0 276100 -2590.6768 -2590.6768 -268.57832 -271.98022 -311.26114 -222.49359 -2590.6768 0 276200 -2590.677 -2590.677 -24.910598 -22.214902 -10.890623 -41.626268 -2590.677 0 276300 -2590.677 -2590.677 -5.1951164 -1.7202931 -7.725308 -6.1397482 -2590.677 0 276400 -2590.677 -2590.677 -2.9773248 0.039781863 -5.5999779 -3.3717783 -2590.677 0 276500 -2590.677 -2590.677 0.071530711 0.021971831 0.14885175 0.043768555 -2590.677 0 276600 -2590.677 -2590.677 -0.097236633 -0.036951233 -0.17563503 -0.079123635 -2590.677 0 276675 -2590.677 -2590.677 -0.0047245187 -0.0039634764 -0.0032508615 -0.0069592181 -2590.677 0 Loop time of 2.20704 on 1 procs for 698 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 = -2590.62853225 -2590.6770203 -2590.6770203 Force two-norm initial, final = 14.944 5.84109e-06 Force max component initial, final = 14.1668 4.66646e-06 Final line search alpha, max atom move = 1 4.66646e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3957 | 1.3957 | 1.3957 | 0.0 | 63.24 Neigh | 0.4341 | 0.4341 | 0.4341 | 0.0 | 19.67 Comm | 0.15781 | 0.15781 | 0.15781 | 0.0 | 7.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.04 Other | | 0.2184 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 220 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 : 276675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276675 -2590.0718 -2590.0718 4927.8797 -1458.5788 472.56678 15769.651 -2590.0718 0 276700 -2590.0964 -2590.0964 -366.12195 -2459.7994 -615.59656 1977.0302 -2590.0964 0 276800 -2590.099 -2590.099 17.339688 -95.191093 105.23707 41.973082 -2590.099 0 276900 -2590.0991 -2590.0991 22.982936 -8.3080045 40.37518 36.881632 -2590.0991 0 277000 -2590.0991 -2590.0991 4.0034611 -2.4154074 5.1193291 9.3064616 -2590.0991 0 277100 -2590.0991 -2590.0991 0.43609367 -0.032836238 0.1527065 1.1884107 -2590.0991 0 277200 -2590.0991 -2590.0991 0.36509789 -0.17787127 0.80087948 0.47228547 -2590.0991 0 277300 -2590.0991 -2590.0991 0.22729034 0.51515622 0.073651757 0.093063053 -2590.0991 0 277400 -2590.0991 -2590.0991 -0.025098955 0.057923827 -0.11338763 -0.019833064 -2590.0991 0 277500 -2590.0991 -2590.0991 -0.00028400701 -0.00047566889 -0.0011623148 0.00078596267 -2590.0991 0 277593 -2590.0991 -2590.0991 7.8003273e-06 1.3051644e-05 1.6245546e-06 8.7247836e-06 -2590.0991 0 Loop time of 4.19174 on 1 procs for 918 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.07183723 -2590.09907224 -2590.09907224 Force two-norm initial, final = 11.1486 1.06131e-08 Force max component initial, final = 10.5772 8.75625e-09 Final line search alpha, max atom move = 1 8.75625e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9593 | 2.9593 | 2.9593 | 0.0 | 70.60 Neigh | 0.56123 | 0.56123 | 0.56123 | 0.0 | 13.39 Comm | 0.15966 | 0.15966 | 0.15966 | 0.0 | 3.81 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.04 Other | | 0.5097 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 194 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 : 277593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277593 -2589.701 -2589.701 3231.1635 -1074.6088 276.98931 10491.11 -2589.701 0 277600 -2589.709 -2589.709 1161.3053 977.37368 413.63491 2092.9075 -2589.709 0 277700 -2589.7132 -2589.7132 -85.252671 -16.366279 -173.31622 -66.075508 -2589.7132 0 277800 -2589.7132 -2589.7132 30.498171 -4.0907466 74.500815 21.084446 -2589.7132 0 277900 -2589.7132 -2589.7132 0.26959653 -0.88048171 2.7598176 -1.0705463 -2589.7132 0 278000 -2589.7132 -2589.7132 0.7468311 -0.28666505 1.8187125 0.70844586 -2589.7132 0 278100 -2589.7132 -2589.7132 -0.003165319 -0.052088505 0.17315257 -0.13056002 -2589.7132 0 278200 -2589.7132 -2589.7132 0.00041224147 0.00073270095 0.0012165545 -0.00071253105 -2589.7132 0 278300 -2589.7132 -2589.7132 -3.5183119e-06 2.9852352e-07 3.4652823e-08 -1.0888112e-05 -2589.7132 0 278362 -2589.7132 -2589.7132 -9.0267066e-08 -1.8348922e-07 -6.7263298e-08 -2.0048676e-08 -2589.7132 0 Loop time of 2.71541 on 1 procs for 769 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 = -2589.70101113 -2589.71321938 -2589.71321938 Force two-norm initial, final = 7.41931 2.04459e-10 Force max component initial, final = 7.03827 1.23119e-10 Final line search alpha, max atom move = 1 1.23119e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9478 | 1.9478 | 1.9478 | 0.0 | 71.73 Neigh | 0.3028 | 0.3028 | 0.3028 | 0.0 | 11.15 Comm | 0.15786 | 0.15786 | 0.15786 | 0.0 | 5.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.03 Other | | 0.3059 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 116 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278362 -2589.5109 -2589.5109 1727.4053 -342.70149 116.55229 5408.3652 -2589.5109 0 278400 -2589.514 -2589.514 -184.35684 -60.180936 -277.41933 -215.47026 -2589.514 0 278500 -2589.5142 -2589.5142 -28.455348 -45.27386 -10.534623 -29.55756 -2589.5142 0 278600 -2589.5142 -2589.5142 -5.4889961 -6.4583543 5.5143563 -15.52299 -2589.5142 0 278700 -2589.5142 -2589.5142 2.2580847 1.8505432 1.7370371 3.1866737 -2589.5142 0 278800 -2589.5142 -2589.5142 0.017943913 -0.037639118 -0.015837307 0.10730817 -2589.5142 0 278852 -2589.5142 -2589.5142 0.043972682 0.063780389 0.025050547 0.043087109 -2589.5142 0 Loop time of 1.78162 on 1 procs for 490 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 = -2589.51090697 -2589.51417892 -2589.51417892 Force two-norm initial, final = 3.81043 6.39847e-05 Force max component initial, final = 3.62889 4.27986e-05 Final line search alpha, max atom move = 1 4.27986e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 71.42 Neigh | 0.29562 | 0.29562 | 0.29562 | 0.0 | 16.59 Comm | 0.052625 | 0.052625 | 0.052625 | 0.0 | 2.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.03 Other | | 0.1603 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278852 -2589.5011 -2589.5011 177.96708 71.174576 43.109969 419.61669 -2589.5011 0 278900 -2589.5011 -2589.5011 -0.96642179 1.3743678 -17.643574 13.369941 -2589.5011 0 279000 -2589.5011 -2589.5011 1.36925 -2.4740437 1.2889507 5.2928429 -2589.5011 0 279100 -2589.5011 -2589.5011 0.068163665 -1.1459214 0.66161232 0.68880013 -2589.5011 0 279200 -2589.5011 -2589.5011 0.011006864 0.020121668 0.0012720311 0.011626894 -2589.5011 0 279300 -2589.5011 -2589.5011 -5.1610696e-06 -6.4537538e-06 -4.6136118e-06 -4.4158432e-06 -2589.5011 0 279370 -2589.5011 -2589.5011 3.1875641e-08 2.4029886e-08 1.3991701e-08 5.7605335e-08 -2589.5011 0 Loop time of 1.75394 on 1 procs for 518 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 = -2589.50112457 -2589.50114339 -2589.50114339 Force two-norm initial, final = 0.298883 7.03875e-11 Force max component initial, final = 0.281575 3.8655e-11 Final line search alpha, max atom move = 1 3.8655e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3747 | 1.3747 | 1.3747 | 0.0 | 78.38 Neigh | 0.11526 | 0.11526 | 0.11526 | 0.0 | 6.57 Comm | 0.033992 | 0.033992 | 0.033992 | 0.0 | 1.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.04 Other | | 0.2293 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 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 : 279370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279370 -2589.6698 -2589.6698 -1387.854 383.37179 -79.816442 -4467.1175 -2589.6698 0 279400 -2589.672 -2589.672 -229.24203 417.65414 -368.36637 -737.01387 -2589.672 0 279500 -2589.6722 -2589.6722 -56.282671 -107.94298 -17.558017 -43.34701 -2589.6722 0 279600 -2589.6722 -2589.6722 -0.64942228 -1.1444958 -4.9290143 4.1252433 -2589.6722 0 279700 -2589.6722 -2589.6722 -1.2432562 -3.162935 3.0158609 -3.5826945 -2589.6722 0 279800 -2589.6722 -2589.6722 -0.43405381 -0.50329484 -1.010033 0.21116641 -2589.6722 0 279900 -2589.6722 -2589.6722 -0.076630004 -0.21647652 0.7417097 -0.7551232 -2589.6722 0 280000 -2589.6722 -2589.6722 0.0066434642 -0.038330705 0.019485737 0.038775361 -2589.6722 0 280100 -2589.6722 -2589.6722 0.002919602 0.029634118 0.030472621 -0.051347933 -2589.6722 0 280200 -2589.6722 -2589.6722 2.1586347e-06 -1.1102493e-05 1.5112588e-05 2.4658087e-06 -2589.6722 0 280235 -2589.6722 -2589.6722 5.2767601e-07 4.224794e-06 -1.9295615e-06 -7.1220448e-07 -2589.6722 0 Loop time of 2.9457 on 1 procs for 865 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 = -2589.66984229 -2589.67217012 -2589.67217012 Force two-norm initial, final = 3.1529 3.19215e-09 Force max component initial, final = 2.99759 2.83479e-09 Final line search alpha, max atom move = 1 2.83479e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4019 | 2.4019 | 2.4019 | 0.0 | 81.54 Neigh | 0.18076 | 0.18076 | 0.18076 | 0.0 | 6.14 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 3.54 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.03 Other | | 0.2575 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 100 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 : 280235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280235 -2590.0192 -2590.0192 -2704.5361 1019.8315 -34.728193 -9098.7117 -2590.0192 0 280300 -2590.0289 -2590.0289 63.053473 121.0096 136.37005 -68.219238 -2590.0289 0 280400 -2590.0291 -2590.0291 -15.967956 -15.867263 -22.822712 -9.2138938 -2590.0291 0 280500 -2590.0291 -2590.0291 -14.065958 -17.725562 -9.7222254 -14.750086 -2590.0291 0 280600 -2590.0291 -2590.0291 2.4667752 2.7767266 1.4003242 3.2232747 -2590.0291 0 280700 -2590.0291 -2590.0291 -0.54270832 -2.5495618 0.95844388 -0.03700706 -2590.0291 0 280800 -2590.0291 -2590.0291 3.1202138 -0.081821148 4.9956287 4.4468338 -2590.0291 0 280900 -2590.0291 -2590.0291 -0.24334988 -1.8843853 0.34367334 0.81066228 -2590.0291 0 281000 -2590.0291 -2590.0291 0.056416568 0.061785117 -0.019772367 0.12723695 -2590.0291 0 281032 -2590.0291 -2590.0291 -0.04044558 -0.043935074 -0.039602875 -0.03779879 -2590.0291 0 Loop time of 2.74948 on 1 procs for 797 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 = -2590.01916176 -2590.02910926 -2590.02910926 Force two-norm initial, final = 6.44127 4.97156e-05 Force max component initial, final = 6.10515 2.94758e-05 Final line search alpha, max atom move = 1 2.94758e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8838 | 1.8838 | 1.8838 | 0.0 | 68.52 Neigh | 0.39152 | 0.39152 | 0.39152 | 0.0 | 14.24 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 5.55 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.3205 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 163 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 : 281032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281032 -2590.554 -2590.554 -4381.6096 1124.2945 -437.12107 -13832.002 -2590.554 0 281100 -2590.5764 -2590.5764 69.572543 85.197524 47.227127 76.292978 -2590.5764 0 281200 -2590.5773 -2590.5773 15.60159 0.52945948 61.454927 -15.179617 -2590.5773 0 281300 -2590.5773 -2590.5773 8.5846709 21.983119 63.34318 -59.572286 -2590.5773 0 281400 -2590.5773 -2590.5773 0.79902359 -6.0232317 -7.9041027 16.324405 -2590.5773 0 281500 -2590.5773 -2590.5773 -0.031570585 -0.61321038 0.10486211 0.41363651 -2590.5773 0 281600 -2590.5773 -2590.5773 -0.010571558 -0.003657754 0.15030739 -0.17836431 -2590.5773 0 281700 -2590.5773 -2590.5773 -0.026300755 0.0039061596 0.0041982533 -0.087006678 -2590.5773 0 281800 -2590.5773 -2590.5773 -0.00041029889 -0.0022587903 0.0020498583 -0.0010219647 -2590.5773 0 281900 -2590.5773 -2590.5773 9.7075948e-08 1.8208395e-08 9.4902425e-08 1.7811702e-07 -2590.5773 0 281954 -2590.5773 -2590.5773 3.5653111e-08 5.9836102e-08 -4.1971047e-08 8.9094276e-08 -2590.5773 0 Loop time of 3.46979 on 1 procs for 922 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 = -2590.55401808 -2590.57727802 -2590.57727802 Force two-norm initial, final = 9.76582 9.84458e-11 Force max component initial, final = 9.27994 5.97733e-11 Final line search alpha, max atom move = 1 5.97733e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6512 | 2.6512 | 2.6512 | 0.0 | 76.41 Neigh | 0.46931 | 0.46931 | 0.46931 | 0.0 | 13.53 Comm | 0.068022 | 0.068022 | 0.068022 | 0.0 | 1.96 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.03 Other | | 0.2798 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 180 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 : 281954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281954 -2591.2811 -2591.2811 -5765.7589 1525.1008 -469.50291 -18352.875 -2591.2811 0 282000 -2591.3205 -2591.3205 262.52955 1410.1883 158.2925 -780.89218 -2591.3205 0 282100 -2591.3228 -2591.3228 -445.77001 -799.69587 91.1661 -628.78026 -2591.3228 0 282200 -2591.3229 -2591.3229 -40.732235 -33.643326 -66.54013 -22.013249 -2591.3229 0 282300 -2591.3229 -2591.3229 -24.571753 -43.486023 -11.766325 -18.462913 -2591.3229 0 282400 -2591.3229 -2591.3229 -4.3754257 -5.0365076 -5.2760867 -2.8136829 -2591.3229 0 282500 -2591.3229 -2591.3229 0.16491545 0.0074517662 0.23243288 0.25486171 -2591.3229 0 282543 -2591.3229 -2591.3229 0.027759798 -0.10029009 0.24703613 -0.063466653 -2591.3229 0 Loop time of 2.4654 on 1 procs for 589 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 = -2591.28109671 -2591.3229138 -2591.3229138 Force two-norm initial, final = 12.9608 0.000228238 Force max component initial, final = 12.3104 0.000165662 Final line search alpha, max atom move = 1 0.000165662 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6125 | 1.6125 | 1.6125 | 0.0 | 65.41 Neigh | 0.49743 | 0.49743 | 0.49743 | 0.0 | 20.18 Comm | 0.11571 | 0.11571 | 0.11571 | 0.0 | 4.69 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.03 Other | | 0.2388 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 182 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 : 282543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282543 -2592.2076 -2592.2076 -7264.4069 1684.7274 -664.86646 -22813.082 -2592.2076 0 282600 -2592.2711 -2592.2711 -319.81778 -443.59322 -250.64381 -265.2163 -2592.2711 0 282700 -2592.2735 -2592.2735 -16.413759 -49.854523 -25.530083 26.14333 -2592.2735 0 282800 -2592.2735 -2592.2735 35.090431 5.9593327 66.771794 32.540166 -2592.2735 0 282900 -2592.2735 -2592.2735 -16.367682 -26.075883 -10.080364 -12.946799 -2592.2735 0 283000 -2592.2735 -2592.2735 -0.077647391 -1.0204843 -0.26709316 1.0546353 -2592.2735 0 283100 -2592.2735 -2592.2735 0.056962942 -0.079319329 1.0943187 -0.84411057 -2592.2735 0 283200 -2592.2735 -2592.2735 0.014727488 0.057097461 -0.025624048 0.01270905 -2592.2735 0 283264 -2592.2735 -2592.2735 -0.036995045 0.033755164 -0.10468673 -0.040053568 -2592.2735 0 Loop time of 2.66766 on 1 procs for 721 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 = -2592.20763063 -2592.27354426 -2592.27354426 Force two-norm initial, final = 16.1051 7.87916e-05 Force max component initial, final = 15.298 7.01791e-05 Final line search alpha, max atom move = 1 7.01791e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9089 | 1.9089 | 1.9089 | 0.0 | 71.56 Neigh | 0.39523 | 0.39523 | 0.39523 | 0.0 | 14.82 Comm | 0.071828 | 0.071828 | 0.071828 | 0.0 | 2.69 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.03 Other | | 0.2906 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 194 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 : 283264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283264 -2593.342 -2593.342 -8524.0221 1913.5045 -608.00444 -26877.566 -2593.342 0 283300 -2593.4302 -2593.4302 -227.37447 1139.4402 -487.47605 -1334.0876 -2593.4302 0 283400 -2593.4361 -2593.4361 -163.27245 -79.625294 -252.62278 -157.56927 -2593.4361 0 283500 -2593.4363 -2593.4363 23.108041 -12.71572 67.294477 14.745366 -2593.4363 0 283600 -2593.4363 -2593.4363 4.8985641 -21.153695 4.720204 31.129183 -2593.4363 0 283700 -2593.4363 -2593.4363 -17.436444 -8.2453019 -23.508371 -20.55566 -2593.4363 0 283800 -2593.4363 -2593.4363 0.23959741 0.45213749 0.50292863 -0.23627389 -2593.4363 0 283900 -2593.4363 -2593.4363 -0.052573528 -0.07389024 0.012543815 -0.09637416 -2593.4363 0 284000 -2593.4363 -2593.4363 0.0016779442 0.0018661144 0.0011306277 0.0020370904 -2593.4363 0 284100 -2593.4363 -2593.4363 6.9047926e-05 0.00012720086 -1.2648453e-05 9.2591371e-05 -2593.4363 0 284200 -2593.4363 -2593.4363 1.4376632e-07 9.3721236e-07 3.6239082e-07 -8.6830421e-07 -2593.4363 0 284203 -2593.4363 -2593.4363 -3.016794e-07 -2.4951956e-06 2.6113901e-06 -1.0212327e-06 -2593.4363 0 Loop time of 3.49161 on 1 procs for 939 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 = -2593.34201932 -2593.4363497 -2593.4363497 Force two-norm initial, final = 18.9872 2.52656e-09 Force max component initial, final = 18.0173 1.74991e-09 Final line search alpha, max atom move = 1 1.74991e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6426 | 2.6426 | 2.6426 | 0.0 | 75.68 Neigh | 0.41182 | 0.41182 | 0.41182 | 0.0 | 11.79 Comm | 0.11749 | 0.11749 | 0.11749 | 0.0 | 3.36 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.032678 | 0.032678 | 0.032678 | 0.0 | 0.94 Other | | 0.2868 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 234 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 : 284203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284203 -2594.6864 -2594.6864 -10068.884 1575.1628 -784.44818 -30997.366 -2594.6864 0 284300 -2594.8119 -2594.8119 -191.38281 -142.67571 -484.8546 53.381887 -2594.8119 0 284400 -2594.8138 -2594.8138 -10.88623 18.512761 -76.249987 25.078537 -2594.8138 0 284500 -2594.8138 -2594.8138 -22.754474 -47.816697 -8.1857223 -12.261004 -2594.8138 0 284600 -2594.8138 -2594.8138 -0.031951308 -0.19596574 0.0013087002 0.098803113 -2594.8138 0 284700 -2594.8138 -2594.8138 0.018754787 -1.1612074 0.66052085 0.55695095 -2594.8138 0 284800 -2594.8138 -2594.8138 0.045242454 0.038848131 0.050043138 0.046836093 -2594.8138 0 284824 -2594.8138 -2594.8138 0.014495398 0.019200603 0.017469558 0.0068160351 -2594.8138 0 Loop time of 2.2161 on 1 procs for 621 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 = -2594.6864464 -2594.81383772 -2594.81383772 Force two-norm initial, final = 21.8751 2.53913e-05 Force max component initial, final = 20.7706 1.2859e-05 Final line search alpha, max atom move = 1 1.2859e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 68.11 Neigh | 0.37004 | 0.37004 | 0.37004 | 0.0 | 16.70 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 5.01 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.03 Other | | 0.2246 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 186 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 : 284824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284824 -2596.2352 -2596.2352 -11393.224 1323.9836 -697.70186 -34805.954 -2596.2352 0 284900 -2596.3934 -2596.3934 752.50371 1151.4226 848.89109 257.19742 -2596.3934 0 285000 -2596.3971 -2596.3971 99.672956 206.3912 22.282165 70.345503 -2596.3971 0 285100 -2596.3971 -2596.3971 1.1709023 8.4848404 -6.1450776 1.1729441 -2596.3971 0 285200 -2596.3971 -2596.3971 0.78841678 1.4115526 1.5488281 -0.59513037 -2596.3971 0 285300 -2596.3971 -2596.3971 0.57551232 -0.10003381 1.4605748 0.365996 -2596.3971 0 285400 -2596.3971 -2596.3971 0.06292514 0.023058396 0.064676865 0.10104016 -2596.3971 0 285425 -2596.3971 -2596.3971 -0.079655758 0.19855034 -0.076245535 -0.36127208 -2596.3971 0 Loop time of 2.23211 on 1 procs for 601 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 = -2596.23523404 -2596.39709559 -2596.39709559 Force two-norm initial, final = 24.5381 0.000327191 Force max component initial, final = 23.3117 0.000241973 Final line search alpha, max atom move = 1 0.000241973 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 65.44 Neigh | 0.49347 | 0.49347 | 0.49347 | 0.0 | 22.11 Comm | 0.054646 | 0.054646 | 0.054646 | 0.0 | 2.45 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.04 Other | | 0.2223 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 204 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 : 285425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285425 -2597.9627 -2597.9627 -12151.545 835.96578 -432.08218 -36858.518 -2597.9627 0 285500 -2598.146 -2598.146 -798.89855 -543.60182 1687.2416 -3540.3355 -2598.146 0 285600 -2598.1512 -2598.1512 -22.192366 148.09961 -349.70439 135.02769 -2598.1512 0 285700 -2598.1512 -2598.1512 -65.195996 -116.41369 -64.526303 -14.647993 -2598.1512 0 285800 -2598.1512 -2598.1512 0.50918503 0.24259776 -0.36666527 1.6516226 -2598.1512 0 285900 -2598.1512 -2598.1512 -0.065743092 -0.029311747 0.039877194 -0.20779472 -2598.1512 0 286000 -2598.1512 -2598.1512 -0.029566885 0.016733833 0.035132595 -0.14056708 -2598.1512 0 286100 -2598.1512 -2598.1512 -0.021610877 -0.003483328 -0.019714931 -0.041634374 -2598.1512 0 286200 -2598.1512 -2598.1512 -0.00063730085 -0.00030868173 -0.001235364 -0.0003678568 -2598.1512 0 286300 -2598.1512 -2598.1512 -4.1076329e-05 -4.3868061e-06 -2.4560975e-05 -9.4281207e-05 -2598.1512 0 286400 -2598.1512 -2598.1512 1.2700124e-08 -2.2807889e-08 8.2470728e-08 -2.1562468e-08 -2598.1512 0 Loop time of 4.82394 on 1 procs for 975 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 = -2597.96266619 -2598.15120786 -2598.15120786 Force two-norm initial, final = 26.0226 1.30185e-10 Force max component initial, final = 24.6735 5.51801e-11 Final line search alpha, max atom move = 1 5.51801e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6151 | 3.6151 | 3.6151 | 0.0 | 74.94 Neigh | 0.60295 | 0.60295 | 0.60295 | 0.0 | 12.50 Comm | 0.18516 | 0.18516 | 0.18516 | 0.0 | 3.84 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.01 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.03 Other | | 0.4186 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 195 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 : 286400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286400 -2599.7986 -2599.7986 -12659.37 16.637346 -260.96868 -37733.779 -2599.7986 0 286500 -2599.9996 -2599.9996 -828.83456 -601.53227 -536.9811 -1347.9903 -2599.9996 0 286600 -2600.0002 -2600.0002 -122.50072 -194.61904 -86.812149 -86.070966 -2600.0002 0 286700 -2600.0002 -2600.0002 8.4808507 11.791696 3.7270984 9.9237574 -2600.0002 0 286800 -2600.0002 -2600.0002 -11.807668 -24.112865 -17.009885 5.6997446 -2600.0002 0 286900 -2600.0002 -2600.0002 0.91068315 2.6019124 -1.5575745 1.6877115 -2600.0002 0 287000 -2600.0002 -2600.0002 0.4660792 0.71795316 0.86618624 -0.1859018 -2600.0002 0 287100 -2600.0002 -2600.0002 0.7661888 0.7875525 1.3312917 0.17972223 -2600.0002 0 287200 -2600.0002 -2600.0002 -0.0023280307 0.22412785 -0.28893157 0.057819628 -2600.0002 0 287300 -2600.0002 -2600.0002 0.0010849779 -0.0068133772 -0.0017535642 0.011821875 -2600.0002 0 287400 -2600.0002 -2600.0002 0.00019369961 0.00058114595 0.00046096494 -0.00046101205 -2600.0002 0 287500 -2600.0002 -2600.0002 7.3553538e-08 4.1980451e-07 -9.0982349e-08 -1.0816154e-07 -2600.0002 0 287532 -2600.0002 -2600.0002 -2.482294e-06 -4.2742074e-06 -5.9660698e-07 -2.5760677e-06 -2600.0002 0 Loop time of 4.4307 on 1 procs for 1132 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 = -2599.79857783 -2600.00024056 -2600.00024056 Force two-norm initial, final = 26.6594 3.44304e-09 Force max component initial, final = 25.2457 2.85774e-09 Final line search alpha, max atom move = 1 2.85774e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0512 | 3.0512 | 3.0512 | 0.0 | 68.87 Neigh | 0.74571 | 0.74571 | 0.74571 | 0.0 | 16.83 Comm | 0.206 | 0.206 | 0.206 | 0.0 | 4.65 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.04 Other | | 0.4254 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 241 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 : 287532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287532 -2601.6218 -2601.6218 -12377.856 -1353.6735 447.71066 -36227.605 -2601.6218 0 287600 -2601.806 -2601.806 -321.62432 489.38147 1482.039 -2936.2935 -2601.806 0 287700 -2601.8093 -2601.8093 117.46553 114.32263 -37.12488 275.19885 -2601.8093 0 287800 -2601.8094 -2601.8094 -13.804094 -83.788108 69.424711 -27.048885 -2601.8094 0 287900 -2601.8094 -2601.8094 0.67837383 -2.5598913 3.025026 1.5699868 -2601.8094 0 288000 -2601.8094 -2601.8094 -8.485396 -19.027423 -1.0336742 -5.3950906 -2601.8094 0 288100 -2601.8094 -2601.8094 -3.1206536 -1.9209821 -4.3992651 -3.0417136 -2601.8094 0 288200 -2601.8094 -2601.8094 0.010519379 0.006904134 0.0097961637 0.014857841 -2601.8094 0 288284 -2601.8094 -2601.8094 1.0982784e-05 2.4412553e-05 -2.8616468e-06 1.1397447e-05 -2601.8094 0 Loop time of 2.83211 on 1 procs for 752 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 = -2601.62181773 -2601.8094041 -2601.8094041 Force two-norm initial, final = 25.6315 2.37681e-08 Force max component initial, final = 24.2247 1.6314e-08 Final line search alpha, max atom move = 1 1.6314e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7961 | 1.7961 | 1.7961 | 0.0 | 63.42 Neigh | 0.67607 | 0.67607 | 0.67607 | 0.0 | 23.87 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 3.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.04 Other | | 0.2566 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 267 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 : 288284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288284 -2603.2369 -2603.2369 -10958.606 -3004.3533 1383.4865 -31254.952 -2603.2369 0 288300 -2603.3549 -2603.3549 1126.8075 1947.9689 962.52852 469.92513 -2603.3549 0 288400 -2603.3741 -2603.3741 -80.409152 -157.21876 24.771118 -108.77981 -2603.3741 0 288500 -2603.3752 -2603.3752 -19.08612 -16.201766 -25.439512 -15.617082 -2603.3752 0 288600 -2603.3753 -2603.3753 -2.1689517 -4.0270382 -3.9635998 1.483783 -2603.3753 0 288700 -2603.3753 -2603.3753 2.0955591 -2.0755366 1.0495626 7.3126514 -2603.3753 0 288800 -2603.3753 -2603.3753 0.17046265 0.71246045 -0.15965771 -0.041414794 -2603.3753 0 288900 -2603.3753 -2603.3753 0.012433235 0.0051447064 0.020660477 0.011494523 -2603.3753 0 289000 -2603.3753 -2603.3753 3.2315045e-05 5.6580474e-05 5.201607e-05 -1.1651408e-05 -2603.3753 0 289022 -2603.3753 -2603.3753 -5.6868074e-07 -3.134728e-07 -7.7022124e-07 -6.2234817e-07 -2603.3753 0 Loop time of 3.00497 on 1 procs for 738 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 = -2603.23693496 -2603.37525831 -2603.37525831 Force two-norm initial, final = 22.2161 9.85531e-10 Force max component initial, final = 20.889 5.14545e-10 Final line search alpha, max atom move = 1 5.14545e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1417 | 2.1417 | 2.1417 | 0.0 | 71.27 Neigh | 0.49436 | 0.49436 | 0.49436 | 0.0 | 16.45 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 4.02 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.03 Other | | 0.2469 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 212 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 : 289022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289022 -2604.3921 -2604.3921 -7556.9647 -4315.9547 3045.3152 -21400.255 -2604.3921 0 289100 -2604.4554 -2604.4554 -221.74245 -682.45513 57.310859 -40.083071 -2604.4554 0 289200 -2604.4573 -2604.4573 9.7216635 3.1410016 2.2192354 23.804754 -2604.4573 0 289300 -2604.4573 -2604.4573 7.208156 9.0691789 4.3998008 8.1554883 -2604.4573 0 289400 -2604.4573 -2604.4573 -7.6260466 -5.2589258 -10.649691 -6.969523 -2604.4573 0 289500 -2604.4573 -2604.4573 -0.19222184 -1.3169444 1.0381807 -0.29790178 -2604.4573 0 289600 -2604.4573 -2604.4573 -2.0031925 -3.3596745 -3.3002512 0.65034817 -2604.4573 0 289700 -2604.4573 -2604.4573 0.75075315 0.43434838 0.36377964 1.4541314 -2604.4573 0 289791 -2604.4573 -2604.4573 0.16514534 -0.19912862 0.078629714 0.61593493 -2604.4573 0 Loop time of 2.75968 on 1 procs for 769 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 = -2604.39211263 -2604.45727507 -2604.45727507 Force two-norm initial, final = 15.5758 0.000656734 Force max component initial, final = 14.2966 0.000411507 Final line search alpha, max atom move = 1 0.000411507 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 69.74 Neigh | 0.36436 | 0.36436 | 0.36436 | 0.0 | 13.20 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 4.64 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.3416 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 155 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 : 289791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289791 -2604.8691 -2604.8691 -3142.4299 -5860.1255 4827.0943 -8394.2586 -2604.8691 0 289800 -2604.8763 -2604.8763 -1755.1829 -2418.1333 2050.1207 -4897.5361 -2604.8763 0 289900 -2604.8791 -2604.8791 307.70252 444.45221 125.48406 353.1713 -2604.8791 0 290000 -2604.8791 -2604.8791 -21.536724 -52.95031 -16.931974 5.2721116 -2604.8791 0 290100 -2604.8791 -2604.8791 0.10842633 -1.3563323 -1.331645 3.0132562 -2604.8791 0 290188 -2604.8791 -2604.8791 -0.21855408 -0.44787019 -0.27007987 0.062287817 -2604.8791 0 Loop time of 1.00051 on 1 procs for 397 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 = -2604.86910871 -2604.87914044 -2604.87914044 Force two-norm initial, final = 7.82149 0.000433578 Force max component initial, final = 5.60626 0.000299117 Final line search alpha, max atom move = 1 0.000299117 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61844 | 0.61844 | 0.61844 | 0.0 | 61.81 Neigh | 0.24469 | 0.24469 | 0.24469 | 0.0 | 24.46 Comm | 0.048292 | 0.048292 | 0.048292 | 0.0 | 4.83 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.05 Other | | 0.08851 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 154 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 : 290188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290188 -2604.6252 -2604.6252 1750.0613 -6437.3361 6138.2655 5549.2544 -2604.6252 0 290200 -2604.6291 -2604.6291 -36.041377 -282.79156 177.08974 -2.4223046 -2604.6291 0 290300 -2604.6299 -2604.6299 -19.43035 65.940188 23.34723 -147.57847 -2604.6299 0 290400 -2604.6299 -2604.6299 5.6602777 -9.1540492 12.098461 14.036422 -2604.6299 0 290500 -2604.6299 -2604.6299 -1.0152187 -3.2697776 0.570872 -0.34675037 -2604.6299 0 290600 -2604.6299 -2604.6299 -0.02014122 -0.019207678 -0.019323392 -0.02189259 -2604.6299 0 290700 -2604.6299 -2604.6299 -1.4264104e-05 0.00030615652 -0.00040554269 5.6593859e-05 -2604.6299 0 290794 -2604.6299 -2604.6299 -1.0214042e-06 -1.1815032e-06 -1.0765335e-06 -8.0617589e-07 -2604.6299 0 Loop time of 1.97376 on 1 procs for 606 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 = -2604.62519334 -2604.62991044 -2604.62991044 Force two-norm initial, final = 7.12543 1.36036e-09 Force max component initial, final = 4.29882 7.89188e-10 Final line search alpha, max atom move = 1 7.89188e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4504 | 1.4504 | 1.4504 | 0.0 | 73.48 Neigh | 0.2175 | 0.2175 | 0.2175 | 0.0 | 11.02 Comm | 0.11816 | 0.11816 | 0.11816 | 0.0 | 5.99 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.04 Other | | 0.1868 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290794 -2603.8287 -2603.8287 5672.4161 -6819.3451 7023.5255 16813.068 -2603.8287 0 290800 -2603.8541 -2603.8541 1513.6237 -1770.2183 5688.1304 622.95913 -2603.8541 0 290900 -2603.8648 -2603.8648 434.52817 -35.427528 759.2677 579.74433 -2603.8648 0 291000 -2603.8653 -2603.8653 -2.473723 7.3282862 -9.8359883 -4.9134669 -2603.8653 0 291100 -2603.8653 -2603.8653 9.2432874 6.3123005 14.022646 7.3949161 -2603.8653 0 291200 -2603.8653 -2603.8653 8.66048 6.2986495 1.1656885 18.517102 -2603.8653 0 291219 -2603.8653 -2603.8653 -1.561908 -3.8356941 0.25924902 -1.1092788 -2603.8653 0 Loop time of 2.10672 on 1 procs for 425 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 = -2603.82874618 -2603.86525849 -2603.86525849 Force two-norm initial, final = 13.6095 0.00275565 Force max component initial, final = 11.2284 0.00256262 Final line search alpha, max atom move = 1 0.00256262 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 60.45 Neigh | 0.47125 | 0.47125 | 0.47125 | 0.0 | 22.37 Comm | 0.074541 | 0.074541 | 0.074541 | 0.0 | 3.54 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.03 Other | | 0.2865 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 195 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 : 291219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291219 -2602.8697 -2602.8697 7433.0412 1542.6931 -143.30544 20899.736 -2602.8697 0 291300 -2602.9223 -2602.9223 13.089433 356.68249 -1061.2733 743.85914 -2602.9223 0 291400 -2602.923 -2602.923 48.768078 -39.437732 112.09055 73.651413 -2602.923 0 291500 -2602.9231 -2602.9231 -8.9809523 -0.0016600873 -12.653146 -14.28805 -2602.9231 0 291600 -2602.9231 -2602.9231 -5.102488 -4.56072 -7.184923 -3.5618211 -2602.9231 0 291700 -2602.9231 -2602.9231 4.9243758 3.1516136 8.7597661 2.8617478 -2602.9231 0 291800 -2602.9231 -2602.9231 -0.014758414 -0.30776994 0.58468857 -0.32119386 -2602.9231 0 291900 -2602.9231 -2602.9231 -0.019540974 -0.011653764 -0.045343906 -0.0016252526 -2602.9231 0 292000 -2602.9231 -2602.9231 -0.0002972543 -5.9147514e-05 -0.00056981523 -0.00026280014 -2602.9231 0 292100 -2602.9231 -2602.9231 1.6340952e-06 2.0398087e-06 1.2481778e-06 1.614299e-06 -2602.9231 0 292193 -2602.9231 -2602.9231 -2.602982e-07 -1.6850847e-07 -3.4046168e-07 -2.7192446e-07 -2602.9231 0 Loop time of 4.03815 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 = -2602.86969315 -2602.92305875 -2602.92305875 Force two-norm initial, final = 14.8539 3.3234e-10 Force max component initial, final = 13.9602 2.27483e-10 Final line search alpha, max atom move = 1 2.27483e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.98 | 2.98 | 2.98 | 0.0 | 73.80 Neigh | 0.45364 | 0.45364 | 0.45364 | 0.0 | 11.23 Comm | 0.169 | 0.169 | 0.169 | 0.0 | 4.19 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.04 Other | | 0.4338 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292193 -2601.679 -2601.679 9269.9416 -5387.9594 6251.4767 26946.308 -2601.679 0 292200 -2601.7383 -2601.7383 188.51965 1395.9838 -2540.1471 1709.7222 -2601.7383 0 292300 -2601.7642 -2601.7642 -106.22971 -126.3532 113.87729 -306.21321 -2601.7642 0 292400 -2601.7644 -2601.7644 11.880772 80.312004 -60.277588 15.6079 -2601.7644 0 292500 -2601.7644 -2601.7644 -20.622557 -27.206295 -0.99916786 -33.662209 -2601.7644 0 292600 -2601.7644 -2601.7644 8.1334394 -21.219893 15.316242 30.303969 -2601.7644 0 292700 -2601.7644 -2601.7644 1.0784617 -0.35911741 -1.7723828 5.3668854 -2601.7644 0 292800 -2601.7644 -2601.7644 -0.25850672 -0.94001331 0.1983978 -0.033904653 -2601.7644 0 292829 -2601.7644 -2601.7644 -0.20550317 -0.72657833 -0.17264061 0.28270944 -2601.7644 0 Loop time of 2.76102 on 1 procs for 636 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 = -2601.67900759 -2601.76443644 -2601.76443644 Force two-norm initial, final = 19.863 0.000657852 Force max component initial, final = 18.0036 0.00048568 Final line search alpha, max atom move = 1 0.00048568 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 71.06 Neigh | 0.37564 | 0.37564 | 0.37564 | 0.0 | 13.61 Comm | 0.099534 | 0.099534 | 0.099534 | 0.0 | 3.60 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.04 Other | | 0.3227 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292829 -2600.4796 -2600.4796 9647.5545 -4946.7803 5708.7177 28180.726 -2600.4796 0 292900 -2600.5694 -2600.5694 173.55994 -167.57405 458.28375 229.97012 -2600.5694 0 293000 -2600.5711 -2600.5711 -16.939924 -92.477203 7.8329182 33.824514 -2600.5711 0 293100 -2600.5711 -2600.5711 -15.241919 -21.201533 -30.122209 5.597986 -2600.5711 0 293200 -2600.5711 -2600.5711 2.6267042 9.8157244 -10.671884 8.7362724 -2600.5711 0 293300 -2600.5711 -2600.5711 -0.023642497 -0.026141358 -0.10607237 0.061286232 -2600.5711 0 293400 -2600.5711 -2600.5711 -0.0035810498 0.0075125094 -0.0092328067 -0.0090228521 -2600.5711 0 293500 -2600.5711 -2600.5711 -0.00020493618 0.00028526544 -0.0001328434 -0.00076723057 -2600.5711 0 293600 -2600.5711 -2600.5711 3.4019583e-07 1.3147127e-06 -1.3731972e-06 1.0790719e-06 -2600.5711 0 293662 -2600.5711 -2600.5711 5.417685e-07 3.918885e-07 5.6715659e-07 6.662604e-07 -2600.5711 0 Loop time of 3.412 on 1 procs for 833 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 = -2600.4795881 -2600.57107857 -2600.57107857 Force two-norm initial, final = 20.5712 7.28968e-10 Force max component initial, final = 18.8343 4.45264e-10 Final line search alpha, max atom move = 1 4.45264e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5032 | 2.5032 | 2.5032 | 0.0 | 73.36 Neigh | 0.36541 | 0.36541 | 0.36541 | 0.0 | 10.71 Comm | 0.15845 | 0.15845 | 0.15845 | 0.0 | 4.64 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.017286 | 0.017286 | 0.017286 | 0.0 | 0.51 Other | | 0.3674 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 154 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 : 293662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293662 -2599.3857 -2599.3857 8949.8686 -4381.6939 4948.3438 26282.956 -2599.3857 0 293700 -2599.4614 -2599.4614 44.447233 -366.50715 583.39124 -83.54239 -2599.4614 0 293800 -2599.4649 -2599.4649 68.823343 -31.772777 155.30815 82.934655 -2599.4649 0 293900 -2599.4649 -2599.4649 8.1338292 -15.270717 2.4261577 37.246047 -2599.4649 0 294000 -2599.4649 -2599.4649 -2.8621033 -3.4049721 -3.5226476 -1.6586901 -2599.4649 0 294100 -2599.4649 -2599.4649 11.013138 10.464287 3.3909186 19.184209 -2599.4649 0 294200 -2599.4649 -2599.4649 -0.0074684234 -0.3036512 -0.020612257 0.30185819 -2599.4649 0 294272 -2599.4649 -2599.4649 -0.068919324 -0.032953749 -0.080262971 -0.093541251 -2599.4649 0 Loop time of 2.75804 on 1 procs for 610 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 = -2599.38565246 -2599.46493929 -2599.46493929 Force two-norm initial, final = 19.1127 8.92948e-05 Force max component initial, final = 17.5719 6.25361e-05 Final line search alpha, max atom move = 1 6.25361e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0094 | 2.0094 | 2.0094 | 0.0 | 72.85 Neigh | 0.41092 | 0.41092 | 0.41092 | 0.0 | 14.90 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 4.14 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.03 Other | | 0.2226 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 214 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 : 294272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294272 -2598.4536 -2598.4536 7746.3354 -3556.7308 4053.6314 22742.106 -2598.4536 0 294300 -2598.5086 -2598.5086 59.429031 -840.93921 1739.5621 -720.33575 -2598.5086 0 294400 -2598.5129 -2598.5129 -23.007259 -23.572924 -25.97122 -19.477631 -2598.5129 0 294500 -2598.5129 -2598.5129 5.1491207 37.145344 13.856786 -35.554767 -2598.5129 0 294600 -2598.5129 -2598.5129 -3.4610999 1.0217343 -6.4344948 -4.9705391 -2598.5129 0 294700 -2598.5129 -2598.5129 0.10382374 1.1046016 -5.8313776 5.0382473 -2598.5129 0 294800 -2598.5129 -2598.5129 -0.077641727 -0.069012628 -0.19235267 0.028440113 -2598.5129 0 294900 -2598.5129 -2598.5129 -0.13799936 -0.16549045 -0.041138455 -0.20736918 -2598.5129 0 295000 -2598.5129 -2598.5129 -0.0022959883 0.00049347484 -0.0002084903 -0.0071729493 -2598.5129 0 295100 -2598.5129 -2598.5129 0.00047570247 0.00049587015 0.00044979604 0.00048144122 -2598.5129 0 295200 -2598.5129 -2598.5129 2.8877229e-06 6.6782398e-06 3.9493048e-06 -1.9643757e-06 -2598.5129 0 295259 -2598.5129 -2598.5129 -2.4755281e-07 -1.2832329e-07 3.6233335e-07 -9.7666849e-07 -2598.5129 0 Loop time of 4.0561 on 1 procs for 987 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 = -2598.45362562 -2598.51290721 -2598.51290721 Force two-norm initial, final = 16.4787 7.23556e-10 Force max component initial, final = 15.2095 6.5316e-10 Final line search alpha, max atom move = 1 6.5316e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9231 | 2.9231 | 2.9231 | 0.0 | 72.07 Neigh | 0.52179 | 0.52179 | 0.52179 | 0.0 | 12.86 Comm | 0.17501 | 0.17501 | 0.17501 | 0.0 | 4.31 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.04 Other | | 0.4344 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 202 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 : 295259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295259 -2597.7135 -2597.7135 6095.0655 -2761.0199 3041.3759 18004.84 -2597.7135 0 295300 -2597.7497 -2597.7497 -650.09236 -160.90905 -872.26458 -917.10345 -2597.7497 0 295400 -2597.7517 -2597.7517 511.84288 163.06068 648.76795 723.7 -2597.7517 0 295500 -2597.7517 -2597.7517 -5.3775287 -1.1154034 -10.293586 -4.7235967 -2597.7517 0 295600 -2597.7517 -2597.7517 -2.2001782 5.7164149 -7.176192 -5.1407576 -2597.7517 0 295700 -2597.7517 -2597.7517 0.64124229 -0.0055582519 -1.8463934 3.7756785 -2597.7517 0 295800 -2597.7517 -2597.7517 0.0012538919 -0.020024415 0.017437051 0.0063490399 -2597.7517 0 295900 -2597.7517 -2597.7517 -0.00021725132 -0.001172989 -0.00047778738 0.0009990224 -2597.7517 0 296000 -2597.7517 -2597.7517 -7.8550184e-07 -7.1589501e-06 -6.0984394e-06 1.0900884e-05 -2597.7517 0 296023 -2597.7517 -2597.7517 1.1116279e-06 1.3586557e-06 -1.3504207e-08 1.9897322e-06 -2597.7517 0 Loop time of 3.09223 on 1 procs for 764 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 = -2597.71346459 -2597.75173873 -2597.75173873 Force two-norm initial, final = 13.0293 2.49525e-09 Force max component initial, final = 12.0447 1.33105e-09 Final line search alpha, max atom move = 1 1.33105e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2675 | 2.2675 | 2.2675 | 0.0 | 73.33 Neigh | 0.31497 | 0.31497 | 0.31497 | 0.0 | 10.19 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 5.88 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.04 Other | | 0.3267 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 148 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 : 296023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296023 -2597.178 -2597.178 4300.3954 -2115.8019 2123.5337 12893.454 -2597.178 0 296100 -2597.1976 -2597.1976 26.73708 29.67534 -11.152308 61.688207 -2597.1976 0 296200 -2597.198 -2597.198 -10.057562 -17.834192 -1.5521848 -10.786308 -2597.198 0 296300 -2597.198 -2597.198 -3.8203105 2.5268971 -8.6842089 -5.3036195 -2597.198 0 296400 -2597.198 -2597.198 -1.8648864 -1.2283019 -4.8882679 0.52191054 -2597.198 0 296500 -2597.198 -2597.198 -0.013648624 -0.062108593 0.089412937 -0.068250216 -2597.198 0 296600 -2597.198 -2597.198 -0.015768821 -0.033926919 -0.013949015 0.00056947085 -2597.198 0 296700 -2597.198 -2597.198 -0.00042433446 -0.0017175004 -0.00064645803 0.0010909551 -2597.198 0 296718 -2597.198 -2597.198 -0.0069690302 -0.00098055762 -0.0038350237 -0.016091509 -2597.198 0 Loop time of 2.89552 on 1 procs for 695 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 = -2597.17797164 -2597.1980436 -2597.1980436 Force two-norm initial, final = 9.34713 1.12942e-05 Force max component initial, final = 8.62737 1.07672e-05 Final line search alpha, max atom move = 1 1.07672e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1225 | 2.1225 | 2.1225 | 0.0 | 73.30 Neigh | 0.35272 | 0.35272 | 0.35272 | 0.0 | 12.18 Comm | 0.13641 | 0.13641 | 0.13641 | 0.0 | 4.71 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.04 Other | | 0.2825 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 136 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 : 296718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296718 -2596.8524 -2596.8524 2711.3601 -1155.3474 1350.8452 7938.5824 -2596.8524 0 296800 -2596.8599 -2596.8599 248.12507 -63.294816 119.90135 687.76868 -2596.8599 0 296900 -2596.86 -2596.86 2.4866006 11.1719 -8.5750782 4.8629797 -2596.86 0 297000 -2596.86 -2596.86 -6.7111257 0.68121047 -5.2955025 -15.519085 -2596.86 0 297100 -2596.86 -2596.86 0.026489007 -0.011838901 0.071348111 0.019957812 -2596.86 0 297200 -2596.86 -2596.86 0.0010366715 0.0013012859 0.00077062273 0.0010381059 -2596.86 0 297300 -2596.86 -2596.86 0.00019203761 0.00022046276 0.00021700888 0.00013864119 -2596.86 0 297400 -2596.86 -2596.86 -2.6301035e-07 -2.2560354e-07 4.7894658e-07 -1.0423741e-06 -2596.86 0 297490 -2596.86 -2596.86 -1.3979373e-06 -1.7076663e-06 -2.0331654e-06 -4.5298024e-07 -2596.86 0 Loop time of 3.09036 on 1 procs for 772 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 = -2596.85241267 -2596.8600322 -2596.8600322 Force two-norm initial, final = 5.74066 1.80526e-09 Force max component initial, final = 5.31283 1.36081e-09 Final line search alpha, max atom move = 1 1.36081e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3144 | 2.3144 | 2.3144 | 0.0 | 74.89 Neigh | 0.3158 | 0.3158 | 0.3158 | 0.0 | 10.22 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 3.51 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.04 Other | | 0.3505 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 136 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 : 297490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297490 -2596.7378 -2596.7378 941.98419 -529.52957 463.13205 2892.3501 -2596.7378 0 297500 -2596.7386 -2596.7386 439.05102 690.19653 288.68687 338.26967 -2596.7386 0 297600 -2596.7388 -2596.7388 -14.902852 -17.178157 -21.922339 -5.60806 -2596.7388 0 297700 -2596.7388 -2596.7388 2.3191203 1.4697952 2.3583692 3.1291966 -2596.7388 0 297800 -2596.7388 -2596.7388 1.0810705 2.06048 0.49102841 0.69170294 -2596.7388 0 297900 -2596.7388 -2596.7388 0.042717996 0.04582098 0.025202393 0.057130616 -2596.7388 0 298000 -2596.7388 -2596.7388 0.00016586172 1.1125286e-05 0.00032745432 0.00015900555 -2596.7388 0 298085 -2596.7388 -2596.7388 1.9835662e-07 1.8536396e-07 -3.3055072e-06 3.7152131e-06 -2596.7388 0 Loop time of 2.3831 on 1 procs for 595 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 = -2596.73782084 -2596.73882889 -2596.73882889 Force two-norm initial, final = 2.09679 3.51083e-09 Force max component initial, final = 1.93589 2.48663e-09 Final line search alpha, max atom move = 1 2.48663e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7557 | 1.7557 | 1.7557 | 0.0 | 73.67 Neigh | 0.18303 | 0.18303 | 0.18303 | 0.0 | 7.68 Comm | 0.11604 | 0.11604 | 0.11604 | 0.0 | 4.87 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.03 Other | | 0.3274 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298085 -2596.8332 -2596.8332 -791.1447 303.02219 -379.84863 -2296.6077 -2596.8332 0 298100 -2596.8337 -2596.8337 118.71731 518.75358 347.42701 -510.02866 -2596.8337 0 298200 -2596.8338 -2596.8338 -33.660525 -7.4646114 146.55025 -240.06721 -2596.8338 0 298300 -2596.8338 -2596.8338 0.23855731 2.6405512 -1.6090282 -0.31585103 -2596.8338 0 298400 -2596.8338 -2596.8338 0.43807563 0.18404885 0.47008214 0.66009591 -2596.8338 0 298427 -2596.8338 -2596.8338 -0.25355875 -0.10000276 -0.21273124 -0.44794224 -2596.8338 0 Loop time of 1.47159 on 1 procs for 342 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 = -2596.83320499 -2596.83379321 -2596.83379321 Force two-norm initial, final = 1.64432 0.000365447 Force max component initial, final = 1.53721 0.000299825 Final line search alpha, max atom move = 1 0.000299825 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 73.33 Neigh | 0.22077 | 0.22077 | 0.22077 | 0.0 | 15.00 Comm | 0.058784 | 0.058784 | 0.058784 | 0.0 | 3.99 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.012753 | 0.012753 | 0.012753 | 0.0 | 0.87 Other | | 0.1 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298427 -2597.1395 -2597.1395 -2194.069 1240.809 -1099.2779 -6723.738 -2597.1395 0 298500 -2597.1454 -2597.1454 -74.952574 -328.90729 -79.145487 183.19505 -2597.1454 0 298600 -2597.1455 -2597.1455 -43.699528 -3.158808 -17.751054 -110.18872 -2597.1455 0 298700 -2597.1455 -2597.1455 11.465618 2.6826882 13.854048 17.860116 -2597.1455 0 298800 -2597.1455 -2597.1455 1.362841 -2.7612766 1.2718327 5.577967 -2597.1455 0 298900 -2597.1455 -2597.1455 -0.096739663 -0.024012711 -0.28141221 0.015205932 -2597.1455 0 299000 -2597.1455 -2597.1455 -0.00065221044 0.00099735964 0.0013388185 -0.0042928095 -2597.1455 0 299092 -2597.1455 -2597.1455 -0.0004585955 -0.00037587805 -0.00056531619 -0.00043459224 -2597.1455 0 Loop time of 2.91559 on 1 procs for 665 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 = -2597.13945407 -2597.14551073 -2597.14551073 Force two-norm initial, final = 4.89647 5.42106e-07 Force max component initial, final = 4.50031 3.78343e-07 Final line search alpha, max atom move = 1 3.78343e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0856 | 2.0856 | 2.0856 | 0.0 | 71.53 Neigh | 0.50973 | 0.50973 | 0.50973 | 0.0 | 17.48 Comm | 0.074163 | 0.074163 | 0.074163 | 0.0 | 2.54 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.04 Other | | 0.2448 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 176 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 : 299092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299092 -2597.6552 -2597.6552 -3715.3735 1926.1363 -1762.7738 -11309.483 -2597.6552 0 299100 -2597.667 -2597.667 -573.67411 -739.70329 -87.32393 -893.99512 -2597.667 0 299200 -2597.6723 -2597.6723 -45.523479 -115.73373 5.2878311 -26.124536 -2597.6723 0 299300 -2597.6723 -2597.6723 -6.7553189 14.382151 -14.950524 -19.697584 -2597.6723 0 299400 -2597.6723 -2597.6723 -0.48702005 -0.91775401 -1.8211209 1.2778148 -2597.6723 0 299500 -2597.6723 -2597.6723 0.33687193 0.066055509 0.43594184 0.50861844 -2597.6723 0 299513 -2597.6723 -2597.6723 0.055919297 -0.067495436 0.1846685 0.050584823 -2597.6723 0 Loop time of 1.91729 on 1 procs for 421 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 = -2597.65518841 -2597.67231012 -2597.67231012 Force two-norm initial, final = 8.20243 0.000173525 Force max component initial, final = 7.56891 0.000123572 Final line search alpha, max atom move = 1 0.000123572 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 67.61 Neigh | 0.32597 | 0.32597 | 0.32597 | 0.0 | 17.00 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 5.94 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.03 Other | | 0.1804 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62699 ave 62699 max 62699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62699 Ave neighs/atom = 540.509 Neighbor list builds = 138 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 : 299513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299513 -2598.3752 -2598.3752 -5288.3256 2530.6814 -2464.2251 -15931.433 -2598.3752 0 299600 -2598.4077 -2598.4077 -259.51743 -1006.8957 -226.03324 454.37665 -2598.4077 0 299700 -2598.4083 -2598.4083 14.899887 34.795649 -1.3813557 11.285368 -2598.4083 0 299800 -2598.4083 -2598.4083 -2.2001334 -0.2246771 -4.7022882 -1.6734348 -2598.4083 0 299900 -2598.4083 -2598.4083 0.84212329 0.42076715 1.9096691 0.19593358 -2598.4083 0 300000 -2598.4083 -2598.4083 0.026064694 0.0859299 -0.047082996 0.039347179 -2598.4083 0 300100 -2598.4083 -2598.4083 0.0047685927 0.013063263 -0.0081065328 0.0093490484 -2598.4083 0 300200 -2598.4083 -2598.4083 0.0027116731 0.0034140337 0.00026961821 0.0044513673 -2598.4083 0 300286 -2598.4083 -2598.4083 -8.4508692e-06 -1.1883197e-05 -5.3139781e-06 -8.1554328e-06 -2598.4083 0 Loop time of 3.33201 on 1 procs for 773 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 = -2598.37519564 -2598.40828225 -2598.40828225 Force two-norm initial, final = 11.5069 1.03103e-08 Force max component initial, final = 10.6605 7.94952e-09 Final line search alpha, max atom move = 1 7.94952e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4256 | 2.4256 | 2.4256 | 0.0 | 72.80 Neigh | 0.39599 | 0.39599 | 0.39599 | 0.0 | 11.88 Comm | 0.1309 | 0.1309 | 0.1309 | 0.0 | 3.93 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.03 Other | | 0.3781 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 174 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 : 300286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300286 -2599.2854 -2599.2854 -6784.8801 3034.9556 -3467.2282 -19922.368 -2599.2854 0 300300 -2599.3282 -2599.3282 1122.3312 -1367.9612 3784.6223 950.33244 -2599.3282 0 300400 -2599.3374 -2599.3374 -454.20981 -594.27242 -271.80322 -496.55379 -2599.3374 0 300500 -2599.3376 -2599.3376 15.00216 41.914075 1.7206122 1.3717945 -2599.3376 0 300600 -2599.3377 -2599.3377 -7.394005 -23.232512 10.610621 -9.560124 -2599.3377 0 300700 -2599.3377 -2599.3377 -6.3003305 -12.211216 5.1351504 -11.824926 -2599.3377 0 300800 -2599.3377 -2599.3377 -1.1651155 -2.0251001 -0.4405291 -1.0297173 -2599.3377 0 300900 -2599.3377 -2599.3377 -0.03289191 -0.11625459 0.11234022 -0.09476136 -2599.3377 0 300966 -2599.3377 -2599.3377 -0.055828572 -0.085671296 -0.010098374 -0.071716047 -2599.3377 0 Loop time of 3.10031 on 1 procs for 680 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 = -2599.28544754 -2599.33765795 -2599.33765795 Force two-norm initial, final = 14.4091 8.292e-05 Force max component initial, final = 13.328 5.72945e-05 Final line search alpha, max atom move = 1 5.72945e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1351 | 2.1351 | 2.1351 | 0.0 | 68.87 Neigh | 0.5359 | 0.5359 | 0.5359 | 0.0 | 17.29 Comm | 0.094207 | 0.094207 | 0.094207 | 0.0 | 3.04 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.03 Other | | 0.3339 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62739 ave 62739 max 62739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62739 Ave neighs/atom = 540.853 Neighbor list builds = 198 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 : 300966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300966 -2600.3576 -2600.3576 -7785.2588 3716.7424 -4185.8897 -22886.629 -2600.3576 0 301000 -2600.4242 -2600.4242 -831.35515 -1292.6964 -2207.9321 1006.5631 -2600.4242 0 301100 -2600.428 -2600.428 -162.7614 -283.1951 -170.85823 -34.230875 -2600.428 0 301200 -2600.4281 -2600.4281 20.64316 -23.669958 18.824088 66.77535 -2600.4281 0 301300 -2600.4281 -2600.4281 -5.0573277 0.91797393 2.069573 -18.15953 -2600.4281 0 301400 -2600.4281 -2600.4281 -0.62286382 -3.6950493 0.08735219 1.7391056 -2600.4281 0 301500 -2600.4281 -2600.4281 0.077521696 0.30039949 0.31078398 -0.37861839 -2600.4281 0 301600 -2600.4281 -2600.4281 0.0039601212 0.71769992 -0.29914286 -0.4066767 -2600.4281 0 301700 -2600.4281 -2600.4281 -0.25960533 -0.4882733 -0.12635084 -0.16419186 -2600.4281 0 301800 -2600.4281 -2600.4281 -0.0053664155 -0.0043052727 -0.0086313955 -0.0031625781 -2600.4281 0 301900 -2600.4281 -2600.4281 -0.00012501473 -0.00013287128 7.6954081e-05 -0.000319127 -2600.4281 0 301993 -2600.4281 -2600.4281 2.6681321e-05 2.6153338e-05 2.2221229e-05 3.1669397e-05 -2600.4281 0 Loop time of 3.92524 on 1 procs for 1027 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 = -2600.35764536 -2600.42807519 -2600.42807519 Force two-norm initial, final = 16.6064 3.58879e-08 Force max component initial, final = 15.3069 2.11817e-08 Final line search alpha, max atom move = 1 2.11817e-08 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8432 | 2.8432 | 2.8432 | 0.0 | 72.43 Neigh | 0.49062 | 0.49062 | 0.49062 | 0.0 | 12.50 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 3.35 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.04 Other | | 0.4584 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62739 ave 62739 max 62739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62739 Ave neighs/atom = 540.853 Neighbor list builds = 200 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 : 301993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301993 -2601.5353 -2601.5353 -8545.9293 4169.8317 -4874.9545 -24932.665 -2601.5353 0 302000 -2601.5921 -2601.5921 312.66705 -603.18066 1188.7652 352.41658 -2601.5921 0 302100 -2601.6181 -2601.6181 59.992213 73.552679 45.251372 61.172587 -2601.6181 0 302200 -2601.6184 -2601.6184 17.856121 17.808484 18.138986 17.620893 -2601.6184 0 302300 -2601.6184 -2601.6184 -2.9012881 -10.90176 3.8694133 -1.6715181 -2601.6184 0 302400 -2601.6184 -2601.6184 -2.4960039 -2.3458754 -4.1568501 -0.98528616 -2601.6184 0 302450 -2601.6184 -2601.6184 0.97441954 0.48870157 1.1133435 1.3212136 -2601.6184 0 Loop time of 3.15717 on 1 procs for 457 steps with 116 atoms 30.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.53530945 -2601.61842138 -2601.61842138 Force two-norm initial, final = 18.1206 0.00121674 Force max component initial, final = 16.67 0.000883413 Final line search alpha, max atom move = 1 0.000883413 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7491 | 1.7491 | 1.7491 | 0.0 | 55.40 Neigh | 0.41861 | 0.41861 | 0.41861 | 0.0 | 13.26 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 8.37 Output | 0.0063732 | 0.0063732 | 0.0063732 | 0.0 | 0.20 Modify | 0.050017 | 0.050017 | 0.050017 | 0.0 | 1.58 Other | | 0.6687 | | | 21.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62747 ave 62747 max 62747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62747 Ave neighs/atom = 540.922 Neighbor list builds = 156 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 : 302450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302450 -2602.7151 -2602.7151 -8270.8632 4751.3217 -5500.9832 -24062.928 -2602.7151 0 302500 -2602.7911 -2602.7911 -505.81323 -945.91539 -32.62855 -538.89577 -2602.7911 0 302600 -2602.795 -2602.795 128.85324 123.09965 181.70073 81.759342 -2602.795 0 302700 -2602.7952 -2602.7952 -50.060705 -60.288834 -78.795241 -11.098039 -2602.7952 0 302800 -2602.7952 -2602.7952 -9.4721939 -17.226598 1.4169551 -12.606939 -2602.7952 0 302900 -2602.7952 -2602.7952 0.35181983 1.3025494 2.1290015 -2.3760915 -2602.7952 0 303000 -2602.7952 -2602.7952 -0.18858249 -0.40745166 0.42550773 -0.58380353 -2602.7952 0 303082 -2602.7952 -2602.7952 -0.066965949 0.24505502 -0.4942016 0.048248733 -2602.7952 0 Loop time of 2.25802 on 1 procs for 632 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 = -2602.71508263 -2602.79519318 -2602.79519318 Force two-norm initial, final = 17.7044 0.000378801 Force max component initial, final = 16.0831 0.000330238 Final line search alpha, max atom move = 1 0.000330238 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 66.24 Neigh | 0.51345 | 0.51345 | 0.51345 | 0.0 | 22.74 Comm | 0.064627 | 0.064627 | 0.064627 | 0.0 | 2.86 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.05 Other | | 0.1829 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 186 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 : 303082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303082 -2603.7268 -2603.7268 -7011.037 4986.0985 -5592.1464 -20427.063 -2603.7268 0 303100 -2603.7765 -2603.7765 475.57344 -253.012 -168.23042 1847.9627 -2603.7765 0 303200 -2603.784 -2603.784 -77.608576 -272.04175 18.731755 20.484266 -2603.784 0 303300 -2603.7841 -2603.7841 3.9807621 5.2716285 10.108959 -3.4383011 -2603.7841 0 303400 -2603.7841 -2603.7841 2.3630385 2.8896501 2.7983181 1.4011475 -2603.7841 0 303500 -2603.7841 -2603.7841 -4.6195381 1.4765615 -4.1286665 -11.206509 -2603.7841 0 303600 -2603.7841 -2603.7841 0.52640283 0.81043156 1.1585891 -0.38981216 -2603.7841 0 303700 -2603.7841 -2603.7841 0.069100032 0.12794977 0.30629221 -0.22694189 -2603.7841 0 303800 -2603.7841 -2603.7841 0.0011905895 -0.015393434 -0.0097478159 0.028713018 -2603.7841 0 303900 -2603.7841 -2603.7841 -2.9661237e-06 -3.363949e-06 -2.7222899e-06 -2.8121323e-06 -2603.7841 0 303913 -2603.7841 -2603.7841 -5.2078914e-07 -1.6880267e-06 -1.1100473e-07 2.3666403e-07 -2603.7841 0 Loop time of 2.76119 on 1 procs for 831 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 = -2603.72678226 -2603.78411669 -2603.78411669 Force two-norm initial, final = 15.291 1.14532e-09 Force max component initial, final = 13.6486 1.12737e-09 Final line search alpha, max atom move = 1 1.12737e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0911 | 2.0911 | 2.0911 | 0.0 | 75.73 Neigh | 0.31756 | 0.31756 | 0.31756 | 0.0 | 11.50 Comm | 0.088736 | 0.088736 | 0.088736 | 0.0 | 3.21 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.03 Other | | 0.2626 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 172 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 : 303913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303913 -2604.3412 -2604.3412 -4019.5792 5264.3115 -5303.2615 -12019.788 -2604.3412 0 304000 -2604.3614 -2604.3614 -114.81038 -392.30012 -99.023127 146.89211 -2604.3614 0 304100 -2604.3617 -2604.3617 39.339836 102.52469 5.1805546 10.314265 -2604.3617 0 304200 -2604.3617 -2604.3617 1.9724195 0.673166 0.66217077 4.5819217 -2604.3617 0 304300 -2604.3617 -2604.3617 0.52575754 -3.0626747 4.3022516 0.33769572 -2604.3617 0 304385 -2604.3617 -2604.3617 -0.00063937383 0.0026095768 -0.0029678862 -0.0015598121 -2604.3617 0 Loop time of 1.95787 on 1 procs for 472 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 = -2604.34120967 -2604.36166347 -2604.36166347 Force two-norm initial, final = 9.8753 5.38732e-06 Force max component initial, final = 8.02904 1.98247e-06 Final line search alpha, max atom move = 1 1.98247e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 67.75 Neigh | 0.39187 | 0.39187 | 0.39187 | 0.0 | 20.02 Comm | 0.053513 | 0.053513 | 0.053513 | 0.0 | 2.73 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.03 Other | | 0.1853 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 146 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 : 304385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304385 -2604.3245 -2604.3245 364.23465 5054.2207 -4457.8728 496.35606 -2604.3245 0 304400 -2604.3249 -2604.3249 -47.609269 -28.798795 -22.647636 -91.381374 -2604.3249 0 304500 -2604.3249 -2604.3249 0.63936053 1.0639591 -0.36944313 1.2235656 -2604.3249 0 304599 -2604.3249 -2604.3249 -0.04125308 0.013021405 -0.11571695 -0.02106369 -2604.3249 0 Loop time of 0.750079 on 1 procs for 214 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 = -2604.32447404 -2604.32487262 -2604.32487262 Force two-norm initial, final = 4.51475 0.000103918 Force max component initial, final = 3.37566 7.72957e-05 Final line search alpha, max atom move = 1 7.72957e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51965 | 0.51965 | 0.51965 | 0.0 | 69.28 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 15.74 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 5.97 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Other | | 0.06728 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304599 -2603.5712 -2603.5712 5633.8179 4412.5378 -3203.0685 15691.985 -2603.5712 0 304600 -2603.573 -2603.573 -4015.6833 -3440.3758 -5334.8445 -3271.8296 -2603.573 0 304700 -2603.6017 -2603.6017 -529.07836 -200.7606 -680.42203 -706.05245 -2603.6017 0 304800 -2603.6019 -2603.6019 4.624005 -11.656084 13.311139 12.21696 -2603.6019 0 304900 -2603.6019 -2603.6019 6.9394925 2.1394947 9.4821667 9.1968162 -2603.6019 0 305000 -2603.6019 -2603.6019 -3.5861729 0.14892163 -2.3283955 -8.5790449 -2603.6019 0 305100 -2603.6019 -2603.6019 0.15090282 2.1924676 -2.5552048 0.81544568 -2603.6019 0 305171 -2603.6019 -2603.6019 -0.14802865 0.72278459 -0.78427178 -0.38259876 -2603.6019 0 Loop time of 1.68773 on 1 procs for 572 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 = -2603.5712318 -2603.6019459 -2603.6019459 Force two-norm initial, final = 11.7012 0.000815492 Force max component initial, final = 10.4806 0.000523949 Final line search alpha, max atom move = 1 0.000523949 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 64.55 Neigh | 0.3645 | 0.3645 | 0.3645 | 0.0 | 21.60 Comm | 0.08951 | 0.08951 | 0.08951 | 0.0 | 5.30 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.04 Other | | 0.1434 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 173 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 : 305171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305171 -2602.1982 -2602.1982 10345.336 3026.4823 -1680.9138 29690.44 -2602.1982 0 305200 -2602.2937 -2602.2937 -2835.6557 255.74687 -2591.9217 -6170.7923 -2602.2937 0 305300 -2602.3026 -2602.3026 -109.6979 -395.69409 61.587067 5.0133129 -2602.3026 0 305400 -2602.3027 -2602.3027 35.32537 -24.956916 96.432295 34.50073 -2602.3027 0 305500 -2602.3027 -2602.3027 -6.0963965 -10.989486 -2.6904636 -4.6092401 -2602.3027 0 305600 -2602.3027 -2602.3027 0.41071791 0.78616501 -0.86796863 1.3139573 -2602.3027 0 305700 -2602.3027 -2602.3027 -0.26596102 -0.043818393 -0.22470526 -0.52935941 -2602.3027 0 305705 -2602.3027 -2602.3027 0.0090268478 0.02528073 0.027014253 -0.02521444 -2602.3027 0 Loop time of 1.6422 on 1 procs for 534 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 = -2602.19818238 -2602.30267307 -2602.30267307 Force two-norm initial, final = 21.1707 6.19169e-05 Force max component initial, final = 19.8339 1.80526e-05 Final line search alpha, max atom move = 1 1.80526e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 68.35 Neigh | 0.28858 | 0.28858 | 0.28858 | 0.0 | 17.57 Comm | 0.081234 | 0.081234 | 0.081234 | 0.0 | 4.95 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.04 Other | | 0.1491 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 174 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 : 305705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305705 -2600.4732 -2600.4732 13670.314 1546.4528 -417.81559 39882.305 -2600.4732 0 305800 -2600.6496 -2600.6496 -186.36603 -138.61492 -113.37073 -307.11245 -2600.6496 0 305900 -2600.6506 -2600.6506 33.535977 48.151617 11.063816 41.392499 -2600.6506 0 306000 -2600.6507 -2600.6507 6.1955184 8.1883865 5.0807305 5.3174382 -2600.6507 0 306100 -2600.6507 -2600.6507 -14.109245 -0.99320736 54.283681 -95.618209 -2600.6507 0 306200 -2600.6507 -2600.6507 -2.4683075 -5.2375048 -1.385516 -0.78190168 -2600.6507 0 306300 -2600.6507 -2600.6507 -0.95967801 -0.26862555 -1.7972489 -0.81315955 -2600.6507 0 306400 -2600.6507 -2600.6507 -0.041029735 -0.10076326 -0.041147559 0.018821613 -2600.6507 0 306500 -2600.6507 -2600.6507 6.9790167e-06 9.9239762e-06 4.5751184e-06 6.4379557e-06 -2600.6507 0 306530 -2600.6507 -2600.6507 -3.0621269e-07 -3.5234377e-07 -4.4791254e-07 -1.1838177e-07 -2600.6507 0 Loop time of 2.54447 on 1 procs for 825 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 = -2600.47324761 -2600.65067156 -2600.65067156 Force two-norm initial, final = 28.2423 4.38407e-10 Force max component initial, final = 26.6514 2.99449e-10 Final line search alpha, max atom move = 1 2.99449e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8805 | 1.8805 | 1.8805 | 0.0 | 73.91 Neigh | 0.33415 | 0.33415 | 0.33415 | 0.0 | 13.13 Comm | 0.093806 | 0.093806 | 0.093806 | 0.0 | 3.69 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.04 Other | | 0.2348 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 230 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 : 306530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306530 -2598.6604 -2598.6604 14840.287 -145.96099 501.53626 44165.286 -2598.6604 0 306600 -2598.8691 -2598.8691 148.40071 310.85315 226.70845 -92.359462 -2598.8691 0 306700 -2598.8728 -2598.8728 -698.60313 -287.60756 -1478.745 -329.4568 -2598.8728 0 306800 -2598.8728 -2598.8728 38.380604 2.8863479 73.876825 38.378639 -2598.8728 0 306900 -2598.8728 -2598.8728 1.300256 2.9375729 1.7740797 -0.81088456 -2598.8728 0 307000 -2598.8729 -2598.8729 0.012646651 0.08010008 -0.20855828 0.16639815 -2598.8729 0 307100 -2598.8729 -2598.8729 -5.8727207e-05 -0.00012303656 -0.00081835784 0.00076521278 -2598.8729 0 307200 -2598.8729 -2598.8729 -9.2128595e-05 0.00039704493 -0.00069939332 2.5962606e-05 -2598.8729 0 307300 -2598.8729 -2598.8729 -1.0942712e-06 -1.060305e-06 -1.4508888e-06 -7.7161979e-07 -2598.8729 0 307306 -2598.8729 -2598.8729 -1.7406911e-07 -2.5886256e-07 -1.427249e-07 -1.2061985e-07 -2598.8729 0 Loop time of 3.04196 on 1 procs for 776 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 = -2598.66044658 -2598.87285059 -2598.87285059 Force two-norm initial, final = 31.2503 2.46575e-10 Force max component initial, final = 29.5271 1.73175e-10 Final line search alpha, max atom move = 1 1.73175e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1709 | 2.1709 | 2.1709 | 0.0 | 71.37 Neigh | 0.47511 | 0.47511 | 0.47511 | 0.0 | 15.62 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 4.17 Output | 0.010931 | 0.010931 | 0.010931 | 0.0 | 0.36 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.03 Other | | 0.2573 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 208 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 : 307306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307306 -2596.9232 -2596.9232 14763.594 -1141.8839 943.85006 44488.816 -2596.9232 0 307400 -2597.1329 -2597.1329 -1749.9057 -2176.9547 -2608.644 -464.11837 -2597.1329 0 307500 -2597.1342 -2597.1342 -18.640625 -33.20641 -22.231007 -0.48445937 -2597.1342 0 307600 -2597.1342 -2597.1342 1.9979456 2.8530086 -0.15930839 3.3001366 -2597.1342 0 307700 -2597.1342 -2597.1342 24.845207 22.681968 2.7611636 49.092489 -2597.1342 0 307800 -2597.1342 -2597.1342 -2.2765102 -7.8839042 -9.7719853 10.826359 -2597.1342 0 307900 -2597.1343 -2597.1343 -0.30576487 -1.9522451 0.051340363 0.98361014 -2597.1343 0 308000 -2597.1343 -2597.1343 0.10696428 0.3063385 1.0128049 -0.99825057 -2597.1343 0 308100 -2597.1343 -2597.1343 -0.0038861641 -0.061240425 -0.017051179 0.066633112 -2597.1343 0 308200 -2597.1343 -2597.1343 -0.00072616638 -0.0014975884 -0.00024702517 -0.00043388554 -2597.1343 0 308300 -2597.1343 -2597.1343 -1.6878426e-05 -1.0161383e-06 -4.0038406e-05 -9.5807331e-06 -2597.1343 0 308349 -2597.1343 -2597.1343 -6.4726059e-07 -6.3352241e-07 2.2394537e-07 -1.5322047e-06 -2597.1343 0 Loop time of 4.04049 on 1 procs for 1043 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 = -2596.92319154 -2597.13425021 -2597.13425021 Force two-norm initial, final = 31.4578 2.13746e-09 Force max component initial, final = 29.7586 1.02484e-09 Final line search alpha, max atom move = 1 1.02484e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9756 | 2.9756 | 2.9756 | 0.0 | 73.65 Neigh | 0.50624 | 0.50624 | 0.50624 | 0.0 | 12.53 Comm | 0.18253 | 0.18253 | 0.18253 | 0.0 | 4.52 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.03 Other | | 0.3745 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 213 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 : 308349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308349 -2595.3479 -2595.3479 13689.013 -1885.7452 1117.1397 41835.644 -2595.3479 0 308400 -2595.5258 -2595.5258 -2594.952 -2633.332 -534.21282 -4617.3113 -2595.5258 0 308500 -2595.5325 -2595.5325 351.50768 595.76233 136.89559 321.86512 -2595.5325 0 308600 -2595.5325 -2595.5325 -32.92335 -200.75007 124.65935 -22.679328 -2595.5325 0 308700 -2595.5326 -2595.5326 -3.1457456 -1.2214058 -6.0996543 -2.1161766 -2595.5326 0 308800 -2595.5326 -2595.5326 3.5202145 7.8504002 2.9971181 -0.2868747 -2595.5326 0 308855 -2595.5326 -2595.5326 -0.0088611059 -0.57925537 0.52759728 0.025074768 -2595.5326 0 Loop time of 2.1731 on 1 procs for 506 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 = -2595.34788503 -2595.53256425 -2595.53256425 Force two-norm initial, final = 29.5744 0.000530859 Force max component initial, final = 27.9988 0.000387906 Final line search alpha, max atom move = 1 0.000387906 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 62.61 Neigh | 0.49514 | 0.49514 | 0.49514 | 0.0 | 22.78 Comm | 0.10636 | 0.10636 | 0.10636 | 0.0 | 4.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.2103 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 209 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 : 308855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308855 -2593.9731 -2593.9731 12234.137 -2200.2521 1179.7005 37722.962 -2593.9731 0 308900 -2594.116 -2594.116 990.52309 195.47597 2049.7868 726.3065 -2594.116 0 309000 -2594.1216 -2594.1216 -114.54183 -149.02626 -302.61579 108.01656 -2594.1216 0 309100 -2594.1217 -2594.1217 8.9576052 -1.7018264 -6.4276052 35.002247 -2594.1217 0 309200 -2594.1217 -2594.1217 12.447508 0.80115077 24.464063 12.077311 -2594.1217 0 309300 -2594.1217 -2594.1217 0.34390078 0.24716743 -1.058937 1.8434719 -2594.1217 0 309400 -2594.1217 -2594.1217 0.010826725 -0.50851676 -0.050719029 0.59171596 -2594.1217 0 309500 -2594.1217 -2594.1217 -0.0098950331 -0.0071543657 -0.093320411 0.070789677 -2594.1217 0 309600 -2594.1217 -2594.1217 -0.037758636 -0.06051128 -0.021282076 -0.031482551 -2594.1217 0 309700 -2594.1217 -2594.1217 0.00017377093 0.00015382443 0.0001684614 0.00019902695 -2594.1217 0 309760 -2594.1217 -2594.1217 2.9151088e-07 2.8447019e-07 -6.0247849e-08 6.5031029e-07 -2594.1217 0 Loop time of 3.45019 on 1 procs for 905 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 = -2593.97307554 -2594.12171921 -2594.12171921 Force two-norm initial, final = 26.6491 7.3142e-10 Force max component initial, final = 25.2593 4.35442e-10 Final line search alpha, max atom move = 1 4.35442e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4431 | 2.4431 | 2.4431 | 0.0 | 70.81 Neigh | 0.47799 | 0.47799 | 0.47799 | 0.0 | 13.85 Comm | 0.097145 | 0.097145 | 0.097145 | 0.0 | 2.82 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.03 Other | | 0.4307 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 191 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 : 309760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309760 -2592.8101 -2592.8101 10191.898 -2536.0209 924.20464 32187.51 -2592.8101 0 309800 -2592.9141 -2592.9141 492.24156 -1546.3049 2583.0999 439.92973 -2592.9141 0 309900 -2592.9201 -2592.9201 -16.590985 -19.694158 -10.590289 -19.488507 -2592.9201 0 310000 -2592.9201 -2592.9201 -73.135643 0.059001274 -272.18227 52.716339 -2592.9201 0 310100 -2592.9201 -2592.9201 8.2165801 41.745749 33.873305 -50.969313 -2592.9201 0 310200 -2592.9201 -2592.9201 -3.7790961 -5.4367555 -0.77156122 -5.1289717 -2592.9201 0 310300 -2592.9201 -2592.9201 0.29541798 -0.32622857 0.46344962 0.7490329 -2592.9201 0 310383 -2592.9201 -2592.9201 0.0015881822 -0.10733816 0.20703926 -0.094936551 -2592.9201 0 Loop time of 2.54981 on 1 procs for 623 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 = -2592.81014034 -2592.92012759 -2592.92012759 Force two-norm initial, final = 22.7675 0.000219377 Force max component initial, final = 21.563 0.00013875 Final line search alpha, max atom move = 1 0.00013875 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7755 | 1.7755 | 1.7755 | 0.0 | 69.63 Neigh | 0.42927 | 0.42927 | 0.42927 | 0.0 | 16.84 Comm | 0.09591 | 0.09591 | 0.09591 | 0.0 | 3.76 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.03 Other | | 0.2482 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 180 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 : 310383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310383 -2591.8531 -2591.8531 8396.0997 -2308.24 847.97914 26648.56 -2591.8531 0 310400 -2591.9186 -2591.9186 -892.39785 -1490.6862 -1015.4472 -171.06008 -2591.9186 0 310500 -2591.9292 -2591.9292 208.23927 222.12103 403.8337 -1.2369235 -2591.9292 0 310600 -2591.9294 -2591.9294 -676.07147 -622.4695 -940.42733 -465.3176 -2591.9294 0 310700 -2591.9294 -2591.9294 7.0944205 2.6665277 9.1847097 9.432024 -2591.9294 0 310800 -2591.9294 -2591.9294 -0.27485912 -0.232571 -0.011469468 -0.58053689 -2591.9294 0 310887 -2591.9294 -2591.9294 -0.022892683 -0.026172039 -0.071521471 0.029015462 -2591.9294 0 Loop time of 2.23229 on 1 procs for 504 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 = -2591.85306586 -2591.92941753 -2591.92941753 Force two-norm initial, final = 18.8558 8.96171e-05 Force max component initial, final = 17.8597 4.79481e-05 Final line search alpha, max atom move = 1 4.79481e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4363 | 1.4363 | 1.4363 | 0.0 | 64.34 Neigh | 0.4945 | 0.4945 | 0.4945 | 0.0 | 22.15 Comm | 0.11637 | 0.11637 | 0.11637 | 0.0 | 5.21 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.03 Other | | 0.1844 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 204 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 : 310887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310887 -2591.0971 -2591.0971 6721.0661 -1856.1844 765.62067 21253.762 -2591.0971 0 310900 -2591.137 -2591.137 663.74908 3958.3812 -5519.2009 3552.0669 -2591.137 0 311000 -2591.1458 -2591.1458 118.78799 76.245092 5.7590717 274.35981 -2591.1458 0 311100 -2591.1459 -2591.1459 -146.35296 -126.04669 -243.01347 -69.998724 -2591.1459 0 311200 -2591.1459 -2591.1459 -0.90600911 -2.701306 -5.7009085 5.6841872 -2591.1459 0 311300 -2591.1459 -2591.1459 -0.92393889 -3.8965801 4.4419908 -3.3172273 -2591.1459 0 311400 -2591.1459 -2591.1459 0.45657939 0.38871455 -0.32765267 1.3086763 -2591.1459 0 311500 -2591.1459 -2591.1459 -0.78915836 -0.72234929 -0.69294774 -0.95217805 -2591.1459 0 311600 -2591.1459 -2591.1459 0.026488602 -0.019497753 0.057351516 0.041612042 -2591.1459 0 311700 -2591.1459 -2591.1459 -0.0011996638 0.05328944 -0.060728647 0.0038402164 -2591.1459 0 311751 -2591.1459 -2591.1459 0.0018885034 0.006145929 -0.0034055878 0.0029251689 -2591.1459 0 Loop time of 3.20039 on 1 procs for 864 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 = -2591.09709173 -2591.14590595 -2591.14590595 Force two-norm initial, final = 15.0279 5.82047e-06 Force max component initial, final = 14.2491 4.12169e-06 Final line search alpha, max atom move = 1 4.12169e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4556 | 2.4556 | 2.4556 | 0.0 | 76.73 Neigh | 0.38876 | 0.38876 | 0.38876 | 0.0 | 12.15 Comm | 0.088205 | 0.088205 | 0.088205 | 0.0 | 2.76 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.03 Other | | 0.2665 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 148 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 : 311751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311751 -2590.5359 -2590.5359 4914.4935 -1520.5945 510.58981 15753.485 -2590.5359 0 311800 -2590.562 -2590.562 914.72956 374.46612 836.82392 1532.8986 -2590.562 0 311900 -2590.5631 -2590.5631 -114.95264 -133.70209 -46.740881 -164.41494 -2590.5631 0 312000 -2590.5631 -2590.5631 -4.9441205 33.780935 -25.968817 -22.64448 -2590.5631 0 312100 -2590.5631 -2590.5631 12.717712 21.987364 10.288096 5.8776753 -2590.5631 0 312200 -2590.5631 -2590.5631 -0.091407622 -0.33493373 0.7140985 -0.65338763 -2590.5631 0 312300 -2590.5631 -2590.5631 0.35596454 0.77848162 0.051623772 0.23778824 -2590.5631 0 312400 -2590.5631 -2590.5631 -0.0015754481 -0.0407786 -0.036810731 0.072862987 -2590.5631 0 312500 -2590.5631 -2590.5631 -7.0982498e-05 0.00023542163 -0.00017551987 -0.00027284926 -2590.5631 0 312600 -2590.5631 -2590.5631 -5.4068336e-07 -9.2402266e-07 -3.7867615e-07 -3.1935126e-07 -2590.5631 0 312678 -2590.5631 -2590.5631 -2.6052484e-07 1.2581501e-07 -1.8791299e-07 -7.1947654e-07 -2590.5631 0 Loop time of 3.45898 on 1 procs for 927 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 = -2590.53586542 -2590.56312203 -2590.56312203 Force two-norm initial, final = 11.1441 5.2125e-10 Force max component initial, final = 10.5646 4.82495e-10 Final line search alpha, max atom move = 1 4.82495e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.595 | 2.595 | 2.595 | 0.0 | 75.02 Neigh | 0.37468 | 0.37468 | 0.37468 | 0.0 | 10.83 Comm | 0.13003 | 0.13003 | 0.13003 | 0.0 | 3.76 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.03 Other | | 0.3579 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 170 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 : 312678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312678 -2590.1621 -2590.1621 3209.547 -1150.9988 309.47176 10470.168 -2590.1621 0 312700 -2590.1729 -2590.1729 29.088243 -92.388894 -89.545147 269.19877 -2590.1729 0 312800 -2590.1743 -2590.1743 -10.955659 -80.989923 91.920028 -43.797083 -2590.1743 0 312900 -2590.1743 -2590.1743 -2.9427251 -2.9232634 -6.0745494 0.16963762 -2590.1743 0 313000 -2590.1743 -2590.1743 -0.013563949 -0.66796741 0.68660913 -0.059333568 -2590.1743 0 313100 -2590.1743 -2590.1743 -6.2194129 -0.76261343 -8.5103489 -9.3852762 -2590.1743 0 313200 -2590.1743 -2590.1743 0.06578425 -0.068092973 0.038559979 0.22688574 -2590.1743 0 313300 -2590.1743 -2590.1743 -0.00022396706 0.00039457257 -0.0020823062 0.0010158325 -2590.1743 0 313400 -2590.1743 -2590.1743 -3.7970209e-06 0.00027878073 -0.00042340902 0.00013323724 -2590.1743 0 313500 -2590.1743 -2590.1743 -3.5613061e-07 -4.0178186e-07 1.2995832e-07 -7.9656829e-07 -2590.1743 0 313571 -2590.1743 -2590.1743 -2.6285364e-08 -3.2695024e-08 3.0091424e-09 -4.917021e-08 -2590.1743 0 Loop time of 3.33422 on 1 procs for 893 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 = -2590.16211672 -2590.17430921 -2590.17430921 Force two-norm initial, final = 7.41195 8.26283e-11 Force max component initial, final = 7.02299 3.29815e-11 Final line search alpha, max atom move = 1 3.29815e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5417 | 2.5417 | 2.5417 | 0.0 | 76.23 Neigh | 0.36154 | 0.36154 | 0.36154 | 0.0 | 10.84 Comm | 0.1388 | 0.1388 | 0.1388 | 0.0 | 4.16 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.04 Other | | 0.2908 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 162 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 : 313571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313571 -2589.9717 -2589.9717 1913.3724 -216.49567 388.06354 5568.5493 -2589.9717 0 313600 -2589.9747 -2589.9747 -102.10677 -194.35903 -116.82154 4.8602662 -2589.9747 0 313700 -2589.975 -2589.975 126.10988 221.66015 86.27233 70.397157 -2589.975 0 313800 -2589.975 -2589.975 -19.030732 -17.385153 -24.387798 -15.319244 -2589.975 0 313900 -2589.975 -2589.975 0.49197922 -0.41019239 0.84674807 1.039382 -2589.975 0 314000 -2589.975 -2589.975 0.40998023 0.5232055 1.2522308 -0.54549557 -2589.975 0 314092 -2589.975 -2589.975 0.013577968 -0.00025569727 0.02325156 0.017738041 -2589.975 0 Loop time of 1.89524 on 1 procs for 521 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 = -2589.97165503 -2589.97500255 -2589.97500255 Force two-norm initial, final = 3.91784 2.19769e-05 Force max component initial, final = 3.73571 1.55997e-05 Final line search alpha, max atom move = 1 1.55997e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.328 | 1.328 | 1.328 | 0.0 | 70.07 Neigh | 0.26544 | 0.26544 | 0.26544 | 0.0 | 14.01 Comm | 0.078791 | 0.078791 | 0.078791 | 0.0 | 4.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.03 Other | | 0.2223 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314092 -2589.9637 -2589.9637 6.29754 -149.98386 -16.98809 185.86457 -2589.9637 0 314100 -2589.9637 -2589.9637 -65.896278 -168.53929 -98.990348 69.840804 -2589.9637 0 314200 -2589.9637 -2589.9637 -0.99883507 -2.8783463 -4.9835952 4.8654363 -2589.9637 0 314300 -2589.9637 -2589.9637 0.088223213 0.081181485 0.25266083 -0.069172679 -2589.9637 0 314400 -2589.9637 -2589.9637 -0.00018456189 0.065831221 -0.053071333 -0.013313573 -2589.9637 0 314439 -2589.9637 -2589.9637 0.0052447393 0.014831623 -0.0024788668 0.0033814618 -2589.9637 0 Loop time of 1.22432 on 1 procs for 347 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 = -2589.96366771 -2589.9636771 -2589.9636771 Force two-norm initial, final = 0.174198 1.12302e-05 Force max component initial, final = 0.124699 9.9508e-06 Final line search alpha, max atom move = 1 9.9508e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 83.08 Neigh | 0.046546 | 0.046546 | 0.046546 | 0.0 | 3.80 Comm | 0.030789 | 0.030789 | 0.030789 | 0.0 | 2.51 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.04 Other | | 0.1293 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 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 : 314439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314439 -2590.1367 -2590.1367 -1384.1023 495.40868 -150.03909 -4497.6766 -2590.1367 0 314500 -2590.139 -2590.139 -70.359605 -122.97417 -81.003192 -7.1014527 -2590.139 0 314600 -2590.139 -2590.139 -9.2848163 -6.1754346 -6.3609264 -15.318088 -2590.139 0 314700 -2590.139 -2590.139 -8.5573101 -33.381884 8.4702629 -0.76030897 -2590.139 0 314800 -2590.139 -2590.139 0.64312239 1.4804647 -0.95992101 1.4088235 -2590.139 0 314900 -2590.139 -2590.139 -0.6677784 0.38757924 -2.2107683 -0.18014617 -2590.139 0 314985 -2590.139 -2590.139 -0.0085639238 -0.01433031 0.087059278 -0.09842074 -2590.139 0 Loop time of 2.12167 on 1 procs for 546 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 = -2590.13665973 -2590.13904652 -2590.13904652 Force two-norm initial, final = 3.18507 0.000161869 Force max component initial, final = 3.01756 6.6032e-05 Final line search alpha, max atom move = 1 6.6032e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5313 | 1.5313 | 1.5313 | 0.0 | 72.18 Neigh | 0.27979 | 0.27979 | 0.27979 | 0.0 | 13.19 Comm | 0.093392 | 0.093392 | 0.093392 | 0.0 | 4.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.006928 | 0.006928 | 0.006928 | 0.0 | 0.33 Other | | 0.2101 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62636 ave 62636 max 62636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62636 Ave neighs/atom = 539.966 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314985 -2590.4927 -2590.4927 -2775.248 1094.2728 -199.28003 -9220.7367 -2590.4927 0 315000 -2590.5014 -2590.5014 -1797.5194 -241.51059 -3402.744 -1748.3035 -2590.5014 0 315100 -2590.5029 -2590.5029 -189.67492 -251.30913 -81.941474 -235.77414 -2590.5029 0 315200 -2590.5029 -2590.5029 -6.4764759 -18.793245 3.3611106 -3.9972928 -2590.5029 0 315300 -2590.5029 -2590.5029 0.62730433 -2.4657588 4.482383 -0.1347112 -2590.5029 0 315400 -2590.5029 -2590.5029 -0.040293001 -0.26181565 0.36710616 -0.22616951 -2590.5029 0 315500 -2590.5029 -2590.5029 0.05057619 -0.047027181 0.35102274 -0.15226699 -2590.5029 0 315600 -2590.5029 -2590.5029 -0.00037878183 -0.00049201768 0.0001112768 -0.00075560462 -2590.5029 0 315604 -2590.5029 -2590.5029 0.00039809234 0.0009278521 0.00012210925 0.00014431567 -2590.5029 0 Loop time of 2.3471 on 1 procs for 619 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 = -2590.49269841 -2590.50289383 -2590.50289383 Force two-norm initial, final = 6.53259 7.75516e-07 Force max component initial, final = 6.18594 6.22379e-07 Final line search alpha, max atom move = 1 6.22379e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 74.49 Neigh | 0.28781 | 0.28781 | 0.28781 | 0.0 | 12.26 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 5.13 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.03 Other | | 0.1896 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 120 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315604 -2591.0359 -2591.0359 -4396.8292 1189.7495 -463.06801 -13917.169 -2591.0359 0 315700 -2591.0594 -2591.0594 -111.01624 59.876106 8.3721599 -401.29698 -2591.0594 0 315800 -2591.0595 -2591.0595 -20.538274 -4.6745848 -25.916289 -31.02395 -2591.0595 0 315900 -2591.0596 -2591.0596 -1.331959 -3.4183631 -1.0123134 0.43479938 -2591.0596 0 316000 -2591.0596 -2591.0596 -3.6755731 -3.9103523 -2.1706976 -4.9456693 -2591.0596 0 316100 -2591.0596 -2591.0596 -0.10128123 -0.37528157 -0.18182625 0.25326412 -2591.0596 0 316200 -2591.0596 -2591.0596 -1.567375 -1.4081604 -1.2265928 -2.0673718 -2591.0596 0 316230 -2591.0596 -2591.0596 -0.187329 0.11775137 0.31127215 -0.99101051 -2591.0596 0 Loop time of 2.49541 on 1 procs for 626 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 = -2591.03594897 -2591.05955422 -2591.05955422 Force two-norm initial, final = 9.83158 0.000790221 Force max component initial, final = 9.33541 0.000664752 Final line search alpha, max atom move = 1 0.000664752 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 68.66 Neigh | 0.41325 | 0.41325 | 0.41325 | 0.0 | 16.56 Comm | 0.094609 | 0.094609 | 0.094609 | 0.0 | 3.79 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.03 Other | | 0.2732 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 152 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 : 316230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316230 -2591.773 -2591.773 -5847.8951 1568.3504 -667.04851 -18444.987 -2591.773 0 316300 -2591.8145 -2591.8145 -112.44404 -77.262253 -138.82365 -121.2462 -2591.8145 0 316400 -2591.8154 -2591.8154 8.1191736 13.419479 4.0347106 6.9033309 -2591.8154 0 316500 -2591.8154 -2591.8154 12.497573 17.180609 14.76148 5.5506318 -2591.8154 0 316600 -2591.8154 -2591.8154 -1.9914263 -3.7408141 4.4569162 -6.6903811 -2591.8154 0 316700 -2591.8154 -2591.8154 -2.0944711 -2.4055573 -0.36669057 -3.5111654 -2591.8154 0 316800 -2591.8154 -2591.8154 -0.20758819 -0.80809695 -0.4092915 0.59462387 -2591.8154 0 316900 -2591.8154 -2591.8154 0.9013022 0.90258493 1.4134285 0.38789319 -2591.8154 0 317000 -2591.8154 -2591.8154 -0.14346566 -0.42654815 -0.59956656 0.59571774 -2591.8154 0 317100 -2591.8154 -2591.8154 -0.017253239 -0.072819881 0.042821584 -0.02176142 -2591.8154 0 317200 -2591.8154 -2591.8154 -0.0058982788 -0.0034691406 0.005767932 -0.019993628 -2591.8154 0 317300 -2591.8154 -2591.8154 -0.00014963119 -0.00072522169 -0.00060878428 0.0008851124 -2591.8154 0 317400 -2591.8154 -2591.8154 -4.8840042e-05 -0.00020992515 -0.00014288509 0.00020629011 -2591.8154 0 317481 -2591.8154 -2591.8154 3.7451111e-07 -2.0280215e-06 1.3225251e-06 1.8290297e-06 -2591.8154 0 Loop time of 3.89291 on 1 procs for 1251 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 = -2591.7730226 -2591.81536609 -2591.81536609 Force two-norm initial, final = 13.0344 2.12046e-09 Force max component initial, final = 12.37 1.35967e-09 Final line search alpha, max atom move = 1 1.35967e-09 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.14 | 3.14 | 3.14 | 0.0 | 80.66 Neigh | 0.19921 | 0.19921 | 0.19921 | 0.0 | 5.12 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 3.71 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.012525 | 0.012525 | 0.012525 | 0.0 | 0.32 Other | | 0.3965 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 138 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 : 317481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317481 -2592.7103 -2592.7103 -7247.7595 1809.5967 -728.25421 -22824.621 -2592.7103 0 317500 -2592.7671 -2592.7671 -1439.878 -4737.572 -257.89604 675.83414 -2592.7671 0 317600 -2592.7763 -2592.7763 130.45975 -400.39674 -23.523157 815.29915 -2592.7763 0 317700 -2592.7766 -2592.7766 -182.88425 -237.3927 -147.41031 -163.84975 -2592.7766 0 317800 -2592.7766 -2592.7766 2.6792425 -8.723749 15.956606 0.80487062 -2592.7766 0 317900 -2592.7766 -2592.7766 -6.1990406 -6.4360709 -1.3639864 -10.797064 -2592.7766 0 318000 -2592.7766 -2592.7766 -0.089003162 -1.3979756 1.1355225 -0.0045563754 -2592.7766 0 318013 -2592.7766 -2592.7766 0.73058614 0.69600708 1.5136789 -0.017927558 -2592.7766 0 Loop time of 2.30439 on 1 procs for 532 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 = -2592.71028908 -2592.77655747 -2592.77655747 Force two-norm initial, final = 16.1263 0.00119567 Force max component initial, final = 15.303 0.00101455 Final line search alpha, max atom move = 1 0.00101455 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5757 | 1.5757 | 1.5757 | 0.0 | 68.38 Neigh | 0.41655 | 0.41655 | 0.41655 | 0.0 | 18.08 Comm | 0.099001 | 0.099001 | 0.099001 | 0.0 | 4.30 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.03 Other | | 0.2123 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 200 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 : 318013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318013 -2593.8531 -2593.8531 -8704.743 1859.2457 -936.98014 -27036.495 -2593.8531 0 318100 -2593.9471 -2593.9471 -223.19489 312.09815 -441.37556 -540.30727 -2593.9471 0 318200 -2593.9481 -2593.9481 -55.982493 67.474858 -141.58989 -93.832444 -2593.9481 0 318300 -2593.9481 -2593.9481 3.8143482 7.9958827 0.64834838 2.7988134 -2593.9481 0 318400 -2593.9481 -2593.9481 0.60083636 0.77516238 -0.24541562 1.2727623 -2593.9481 0 318500 -2593.9481 -2593.9481 1.6531166 1.5571997 1.4389118 1.9632383 -2593.9481 0 318561 -2593.9481 -2593.9481 -0.019430186 -0.0054266439 0.052149213 -0.10501313 -2593.9481 0 Loop time of 2.3014 on 1 procs for 548 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 = -2593.85314709 -2593.94809985 -2593.94809985 Force two-norm initial, final = 19.097 0.000258163 Force max component initial, final = 18.1207 7.03834e-05 Final line search alpha, max atom move = 1 7.03834e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5979 | 1.5979 | 1.5979 | 0.0 | 69.43 Neigh | 0.34514 | 0.34514 | 0.34514 | 0.0 | 15.00 Comm | 0.096085 | 0.096085 | 0.096085 | 0.0 | 4.18 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.2614 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 171 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 : 318561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318561 -2595.2032 -2595.2032 -10056.053 1770.8953 -1089.3376 -30849.718 -2595.2032 0 318600 -2595.3229 -2595.3229 -1543.1264 -2262.0646 -198.62006 -2168.6946 -2595.3229 0 318700 -2595.3293 -2595.3293 -381.46133 53.25143 -796.90354 -400.73188 -2595.3293 0 318800 -2595.3297 -2595.3297 20.849313 13.076621 19.193815 30.277502 -2595.3297 0 318900 -2595.3297 -2595.3297 4.9648456 7.840737 -10.175085 17.228885 -2595.3297 0 319000 -2595.3297 -2595.3297 9.4551969 39.333261 -19.901505 8.9338349 -2595.3297 0 319100 -2595.3297 -2595.3297 0.79839801 2.336358 -0.26355583 0.32239181 -2595.3297 0 319183 -2595.3297 -2595.3297 -0.38194891 -1.3560293 -0.16539686 0.37557941 -2595.3297 0 Loop time of 2.60189 on 1 procs for 622 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 = -2595.20320899 -2595.32967802 -2595.32967802 Force two-norm initial, final = 21.7892 0.000967882 Force max component initial, final = 20.668 0.000907997 Final line search alpha, max atom move = 1 0.000907997 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 65.53 Neigh | 0.53544 | 0.53544 | 0.53544 | 0.0 | 20.58 Comm | 0.13753 | 0.13753 | 0.13753 | 0.0 | 5.29 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.03 Other | | 0.2229 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 230 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 : 319183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319183 -2596.7467 -2596.7467 -11362.201 1477.9342 -966.95504 -34597.581 -2596.7467 0 319200 -2596.8813 -2596.8813 -852.75491 -1204.3752 -77.907697 -1275.9818 -2596.8813 0 319300 -2596.9048 -2596.9048 316.71534 837.46506 59.002377 53.678579 -2596.9048 0 319400 -2596.9053 -2596.9053 -23.153594 -18.422887 -28.259433 -22.778461 -2596.9053 0 319500 -2596.9053 -2596.9053 -5.1577145 -7.9513582 -2.7635887 -4.7581965 -2596.9053 0 319600 -2596.9053 -2596.9053 -2.6266863 -1.5610861 -2.0355719 -4.2834009 -2596.9053 0 319700 -2596.9053 -2596.9053 -0.07627459 0.056260232 -0.33440713 0.049323126 -2596.9053 0 319800 -2596.9053 -2596.9053 -0.026187549 -0.026470506 -0.063004767 0.010912627 -2596.9053 0 319900 -2596.9053 -2596.9053 -0.00030039102 -0.00024787694 -0.00021590199 -0.00043739413 -2596.9053 0 319950 -2596.9053 -2596.9053 -7.5049697e-08 7.7919242e-08 -6.287933e-08 -2.40189e-07 -2596.9053 0 Loop time of 3.1883 on 1 procs for 767 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 = -2596.74673881 -2596.90530129 -2596.90530129 Force two-norm initial, final = 24.3932 1.37847e-09 Force max component initial, final = 23.1682 2.8403e-10 Final line search alpha, max atom move = 1 2.8403e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2207 | 2.2207 | 2.2207 | 0.0 | 69.65 Neigh | 0.51214 | 0.51214 | 0.51214 | 0.0 | 16.06 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 5.30 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0099123 | 0.0099123 | 0.0099123 | 0.0 | 0.31 Other | | 0.2762 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 223 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 : 319950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319950 -2598.4468 -2598.4468 -11936.331 1005.5935 -788.82839 -36025.758 -2598.4468 0 320000 -2598.6218 -2598.6218 -749.53225 -898.14819 -748.899 -601.54957 -2598.6218 0 320100 -2598.6269 -2598.6269 -158.31352 -22.943583 -326.50966 -125.48732 -2598.6269 0 320200 -2598.6271 -2598.6271 -12.313335 -34.361596 -60.096538 57.518129 -2598.6271 0 320300 -2598.6271 -2598.6271 -4.5799444 32.527992 -35.090488 -11.177337 -2598.6271 0 320400 -2598.6271 -2598.6271 6.5171486 -8.1275332 3.3669602 24.312019 -2598.6271 0 320500 -2598.6271 -2598.6271 0.44149347 1.5933849 1.1548912 -1.4237958 -2598.6271 0 320600 -2598.6271 -2598.6271 0.68828537 1.046806 1.3438309 -0.32578079 -2598.6271 0 320700 -2598.6271 -2598.6271 0.011492372 0.028096934 -0.0018620153 0.0082421982 -2598.6271 0 320774 -2598.6271 -2598.6271 0.0021255531 -0.00034264428 -0.0096683102 0.016387614 -2598.6271 0 Loop time of 3.36625 on 1 procs for 824 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 = -2598.44676466 -2598.62710813 -2598.62710813 Force two-norm initial, final = 25.4486 1.28632e-05 Force max component initial, final = 24.1122 1.09688e-05 Final line search alpha, max atom move = 1 1.09688e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.359 | 2.359 | 2.359 | 0.0 | 70.08 Neigh | 0.55795 | 0.55795 | 0.55795 | 0.0 | 16.57 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 4.09 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.03 Other | | 0.3103 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 263 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 : 320774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320774 -2600.2173 -2600.2173 -12104.158 257.64728 -409.14819 -36160.973 -2600.2173 0 320800 -2600.3828 -2600.3828 -3540.9951 3564.4174 -3052.0446 -11135.358 -2600.3828 0 320900 -2600.4025 -2600.4025 63.907688 66.340777 206.94004 -81.557755 -2600.4025 0 321000 -2600.4029 -2600.4029 -120.77224 3.8557923 -297.5895 -68.583012 -2600.4029 0 321100 -2600.4029 -2600.4029 25.737751 54.798979 23.137096 -0.72282052 -2600.4029 0 321200 -2600.4029 -2600.4029 -1.1439024 -3.4329616 -1.8129214 1.8141757 -2600.4029 0 321300 -2600.4029 -2600.4029 -0.13220483 -0.32449805 0.10721621 -0.17933265 -2600.4029 0 321400 -2600.4029 -2600.4029 0.044702368 0.10120608 -0.058064767 0.090965788 -2600.4029 0 321485 -2600.4029 -2600.4029 0.033317825 0.035583274 0.030416987 0.033953213 -2600.4029 0 Loop time of 2.84223 on 1 procs for 711 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 = -2600.21729747 -2600.40289031 -2600.40289031 Force two-norm initial, final = 25.559 4.01496e-05 Force max component initial, final = 24.1899 2.37882e-05 Final line search alpha, max atom move = 1 2.37882e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9706 | 1.9706 | 1.9706 | 0.0 | 69.33 Neigh | 0.47177 | 0.47177 | 0.47177 | 0.0 | 16.60 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 4.46 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.03 Other | | 0.2721 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 217 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 : 321485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321485 -2601.9174 -2601.9174 -11424.942 -896.13042 161.75095 -33540.446 -2601.9174 0 321500 -2602.0533 -2602.0533 -3751.6677 -2775.4044 -5882.7293 -2596.8694 -2602.0533 0 321600 -2602.0782 -2602.0782 -511.74103 -589.05063 -258.41098 -687.76149 -2602.0782 0 321700 -2602.0783 -2602.0783 -27.311724 -20.346036 -64.801087 3.2119496 -2602.0783 0 321800 -2602.0784 -2602.0784 -0.70537236 15.062129 -4.2678638 -12.910383 -2602.0784 0 321900 -2602.0784 -2602.0784 0.21714207 0.75653272 -0.76453362 0.6594271 -2602.0784 0 322000 -2602.0784 -2602.0784 0.00076820936 0.0022735521 0.0014414409 -0.0014103649 -2602.0784 0 322100 -2602.0784 -2602.0784 4.0011905e-05 0.00011396553 0.00013990374 -0.00013383356 -2602.0784 0 322200 -2602.0784 -2602.0784 2.1667728e-06 3.0274257e-06 1.8922872e-06 1.5806054e-06 -2602.0784 0 322222 -2602.0784 -2602.0784 -1.3832687e-06 4.2184865e-07 -2.623338e-06 -1.9483168e-06 -2602.0784 0 Loop time of 2.92992 on 1 procs for 737 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 = -2601.91737709 -2602.07835587 -2602.07835587 Force two-norm initial, final = 23.7356 2.2203e-09 Force max component initial, final = 22.4253 1.7532e-09 Final line search alpha, max atom move = 1 1.7532e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0476 | 2.0476 | 2.0476 | 0.0 | 69.89 Neigh | 0.4748 | 0.4748 | 0.4748 | 0.0 | 16.21 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 4.48 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.03 Other | | 0.275 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 194 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 : 322222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322222 -2603.3299 -2603.3299 -9295.5861 -2345.7363 1381.0939 -26922.116 -2603.3299 0 322300 -2603.4316 -2603.4316 -709.07084 -689.7277 -958.78478 -478.70005 -2603.4316 0 322400 -2603.4336 -2603.4336 28.372804 1.8998669 57.565167 25.653377 -2603.4336 0 322500 -2603.4336 -2603.4336 -1.5930601 43.041726 -64.31536 16.494454 -2603.4336 0 322600 -2603.4337 -2603.4337 -5.0589473 -7.2564637 -7.7804613 -0.13991698 -2603.4337 0 322700 -2603.4337 -2603.4337 2.7217512 1.632033 1.8954326 4.637788 -2603.4337 0 322744 -2603.4337 -2603.4337 -0.14968255 0.13616449 -0.48870316 -0.096508991 -2603.4337 0 Loop time of 2.24684 on 1 procs for 522 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 = -2603.32990049 -2603.43365169 -2603.43365169 Force two-norm initial, final = 19.158 0.000477877 Force max component initial, final = 17.9918 0.000326474 Final line search alpha, max atom move = 1 0.000326474 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 64.92 Neigh | 0.47356 | 0.47356 | 0.47356 | 0.0 | 21.08 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 4.87 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.03 Other | | 0.2044 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 212 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 : 322744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322744 -2604.2029 -2604.2029 -5676.2201 -3757.9464 2774.8115 -16045.525 -2604.2029 0 322800 -2604.2374 -2604.2374 1459.1488 2204.8776 1532.7233 639.8456 -2604.2374 0 322900 -2604.2391 -2604.2391 -21.637928 0.16419154 -39.484492 -25.593484 -2604.2391 0 323000 -2604.2392 -2604.2392 1.759827 2.6483587 3.2404742 -0.60935206 -2604.2392 0 323100 -2604.2392 -2604.2392 0.49127449 -0.037288368 1.0525058 0.45860602 -2604.2392 0 323159 -2604.2392 -2604.2392 -1.5515424 -1.6334559 -1.2638596 -1.7573118 -2604.2392 0 Loop time of 1.7866 on 1 procs for 415 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 = -2604.20288616 -2604.23915479 -2604.23915479 Force two-norm initial, final = 11.803 0.00181423 Force max component initial, final = 10.7192 0.00117403 Final line search alpha, max atom move = 1 0.00117403 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 65.82 Neigh | 0.32675 | 0.32675 | 0.32675 | 0.0 | 18.29 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 7.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.012151 | 0.012151 | 0.012151 | 0.0 | 0.68 Other | | 0.1449 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 164 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 : 323159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323159 -2604.3633 -2604.3633 -1180.5866 -5214.8329 4227.9956 -2554.9225 -2604.3633 0 323200 -2604.3644 -2604.3644 277.29549 247.11565 538.75999 46.010834 -2604.3644 0 323300 -2604.3645 -2604.3645 -23.047313 3.4906784 -27.297842 -45.334774 -2604.3645 0 323400 -2604.3645 -2604.3645 3.0199029 -1.2077151 6.0148533 4.2525705 -2604.3645 0 323500 -2604.3645 -2604.3645 0.063088782 1.7913027 -1.430775 -0.17126134 -2604.3645 0 323600 -2604.3645 -2604.3645 -0.020614176 -0.004990436 -0.010235076 -0.046617016 -2604.3645 0 323700 -2604.3645 -2604.3645 -2.6742876e-05 -4.893931e-05 6.0014435e-05 -9.1303753e-05 -2604.3645 0 323745 -2604.3645 -2604.3645 4.2891869e-05 2.3010415e-05 2.0767387e-05 8.4897804e-05 -2604.3645 0 Loop time of 2.20374 on 1 procs for 586 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 = -2604.36332341 -2604.36447239 -2604.36447239 Force two-norm initial, final = 4.83244 6.42525e-08 Force max component initial, final = 3.48304 5.6704e-08 Final line search alpha, max atom move = 1 5.6704e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6946 | 1.6946 | 1.6946 | 0.0 | 76.90 Neigh | 0.24097 | 0.24097 | 0.24097 | 0.0 | 10.93 Comm | 0.052516 | 0.052516 | 0.052516 | 0.0 | 2.38 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.03 Other | | 0.2148 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323745 -2603.8418 -2603.8418 3730.6193 -5582.0564 5553.7152 11220.199 -2603.8418 0 323800 -2603.858 -2603.858 -29.841799 -126.58141 393.89346 -356.83745 -2603.858 0 323900 -2603.8584 -2603.8584 -8.1245385 88.957501 -65.819527 -47.511589 -2603.8584 0 324000 -2603.8584 -2603.8584 18.191813 -6.9395033 6.0989112 55.416031 -2603.8584 0 324100 -2603.8584 -2603.8584 2.8142997 6.6618909 2.1966063 -0.4155981 -2603.8584 0 324200 -2603.8584 -2603.8584 -1.5088785 -8.760926 1.847773 2.3865175 -2603.8584 0 324300 -2603.8584 -2603.8584 1.0076366 1.5292922 1.2504248 0.24319271 -2603.8584 0 324400 -2603.8584 -2603.8584 -0.36847873 0.54918229 -1.3188175 -0.33580098 -2603.8584 0 324443 -2603.8584 -2603.8584 -0.2338319 -0.70739081 -0.56050953 0.56640465 -2603.8584 0 Loop time of 2.62305 on 1 procs for 698 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 = -2603.84181722 -2603.85841089 -2603.85841089 Force two-norm initial, final = 9.53709 0.00078499 Force max component initial, final = 7.49379 0.000472596 Final line search alpha, max atom move = 1 0.000472596 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0402 | 2.0402 | 2.0402 | 0.0 | 77.78 Neigh | 0.2968 | 0.2968 | 0.2968 | 0.0 | 11.32 Comm | 0.064583 | 0.064583 | 0.064583 | 0.0 | 2.46 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.03 Other | | 0.2204 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 130 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 : 324443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324443 -2602.8557 -2602.8557 7175.9903 -5972.9966 6242.6967 21258.271 -2602.8557 0 324500 -2602.9106 -2602.9106 89.995527 -1123.9539 493.51518 900.42529 -2602.9106 0 324600 -2602.9119 -2602.9119 19.172478 -64.534679 137.69103 -15.638922 -2602.9119 0 324700 -2602.9119 -2602.9119 -5.5653131 21.945094 -48.285758 9.6447239 -2602.9119 0 324800 -2602.9119 -2602.9119 16.780788 8.7864745 26.4529 15.102991 -2602.9119 0 324900 -2602.9119 -2602.9119 0.52486727 -0.042899345 0.96945214 0.64804903 -2602.9119 0 325000 -2602.9119 -2602.9119 -0.13137269 0.17565709 0.25694365 -0.82671881 -2602.9119 0 325100 -2602.9119 -2602.9119 -0.053563323 0.012771788 0.022005254 -0.19546701 -2602.9119 0 325200 -2602.9119 -2602.9119 0.1001003 0.12714971 0.24909205 -0.075940862 -2602.9119 0 325300 -2602.9119 -2602.9119 0.0016640693 0.0014119106 0.00082070401 0.0027595933 -2602.9119 0 325400 -2602.9119 -2602.9119 -0.00018131663 -0.00027309688 -0.00021694772 -5.3905298e-05 -2602.9119 0 325454 -2602.9119 -2602.9119 -6.9238427e-07 -2.8384321e-06 4.7515999e-06 -3.9903206e-06 -2602.9119 0 Loop time of 3.88111 on 1 procs for 1011 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 = -2602.85565779 -2602.91189043 -2602.91189043 Force two-norm initial, final = 16.1477 5.81235e-09 Force max component initial, final = 14.1999 3.17431e-09 Final line search alpha, max atom move = 1 3.17431e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9448 | 2.9448 | 2.9448 | 0.0 | 75.88 Neigh | 0.42106 | 0.42106 | 0.42106 | 0.0 | 10.85 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 3.65 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.03 Other | | 0.3719 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 194 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 : 325454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325454 -2601.9166 -2601.9166 7460.9022 1581.688 -409.48514 21210.504 -2601.9166 0 325500 -2601.9686 -2601.9686 -965.48852 1641.7553 -2137.7422 -2400.4786 -2601.9686 0 325600 -2601.9708 -2601.9708 7.6094022 15.83667 -5.2895896 12.281126 -2601.9708 0 325700 -2601.9709 -2601.9709 7.0352163 3.1486274 13.414319 4.5427027 -2601.9709 0 325800 -2601.9709 -2601.9709 -0.29043295 0.1400214 0.43524964 -1.4465699 -2601.9709 0 325900 -2601.9709 -2601.9709 -0.16162932 -0.15063531 -0.14812536 -0.18612727 -2601.9709 0 326000 -2601.9709 -2601.9709 -0.0027645145 -0.016050484 -0.0057199395 0.01347688 -2601.9709 0 326100 -2601.9709 -2601.9709 -2.7848361e-05 0.00010026868 -1.1641096e-05 -0.00017217267 -2601.9709 0 326122 -2601.9709 -2601.9709 -4.9589123e-05 -4.6980131e-05 -5.7065517e-05 -4.4721721e-05 -2601.9709 0 Loop time of 2.49668 on 1 procs for 668 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 = -2601.916622 -2601.9708572 -2601.9708572 Force two-norm initial, final = 15.0683 8.7501e-08 Force max component initial, final = 14.1714 3.81388e-08 Final line search alpha, max atom move = 1 3.81388e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7901 | 1.7901 | 1.7901 | 0.0 | 71.70 Neigh | 0.36131 | 0.36131 | 0.36131 | 0.0 | 14.47 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 4.20 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Other | | 0.2394 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 144 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 : 326122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326122 -2600.6224 -2600.6224 9999.0437 -4863.5847 5392.4839 29468.232 -2600.6224 0 326200 -2600.7214 -2600.7214 -33.225682 23.99077 -24.699078 -98.968738 -2600.7214 0 326300 -2600.7228 -2600.7228 -15.865268 -24.02235 -0.20000399 -23.373451 -2600.7228 0 326400 -2600.7229 -2600.7229 -64.681409 -120.17609 -32.425019 -41.443115 -2600.7229 0 326500 -2600.7229 -2600.7229 1.4929612 1.8796929 2.0303611 0.56882954 -2600.7229 0 326600 -2600.7229 -2600.7229 0.074048295 0.032997962 -0.011352851 0.20049977 -2600.7229 0 326700 -2600.7229 -2600.7229 -0.013153577 0.012940866 0.0092640171 -0.061665614 -2600.7229 0 326800 -2600.7229 -2600.7229 -0.0085129232 -0.013025267 -0.013531294 0.001017791 -2600.7229 0 326900 -2600.7229 -2600.7229 8.5484832e-07 5.4274696e-06 -3.0695975e-06 2.0667278e-07 -2600.7229 0 326945 -2600.7229 -2600.7229 -6.2287021e-07 1.1513708e-06 -2.0628337e-06 -9.571477e-07 -2600.7229 0 Loop time of 3.23548 on 1 procs for 823 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 = -2600.62235712 -2600.72289794 -2600.72289794 Force two-norm initial, final = 21.4225 1.73607e-09 Force max component initial, final = 19.6938 1.37896e-09 Final line search alpha, max atom move = 1 1.37896e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3017 | 2.3017 | 2.3017 | 0.0 | 71.14 Neigh | 0.47251 | 0.47251 | 0.47251 | 0.0 | 14.60 Comm | 0.14125 | 0.14125 | 0.14125 | 0.0 | 4.37 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.03 Other | | 0.3188 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 210 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 : 326945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326945 -2599.3891 -2599.3891 10064.531 -4404.4245 4883.9915 29714.025 -2599.3891 0 327000 -2599.4869 -2599.4869 -226.47475 -608.99979 77.081849 -147.5063 -2599.4869 0 327100 -2599.4894 -2599.4894 40.728109 123.34304 -36.252575 35.093864 -2599.4894 0 327200 -2599.4894 -2599.4894 4.8131438 3.2461823 4.2784238 6.9148254 -2599.4894 0 327300 -2599.4894 -2599.4894 -1.1651216 -0.36696915 -2.1052163 -1.0231795 -2599.4894 0 327400 -2599.4894 -2599.4894 0.04412466 0.54465189 -1.0862017 0.67392384 -2599.4894 0 327500 -2599.4894 -2599.4894 0.0079612875 0.021653461 0.0020259497 0.00020445231 -2599.4894 0 327600 -2599.4894 -2599.4894 0.018033715 0.0019765242 0.057315923 -0.005191302 -2599.4894 0 327700 -2599.4894 -2599.4894 -0.0002733335 -0.0012562004 -0.00064069499 0.0010768949 -2599.4894 0 327723 -2599.4894 -2599.4894 2.2404483e-07 1.4776276e-07 3.4190599e-07 1.8246573e-07 -2599.4894 0 Loop time of 2.96932 on 1 procs for 778 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 = -2599.38909493 -2599.4894136 -2599.4894136 Force two-norm initial, final = 21.4694 7.8903e-09 Force max component initial, final = 19.8649 2.09733e-09 Final line search alpha, max atom move = 1 2.09733e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1565 | 2.1565 | 2.1565 | 0.0 | 72.63 Neigh | 0.39666 | 0.39666 | 0.39666 | 0.0 | 13.36 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 4.56 Output | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.04 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.03 Other | | 0.2785 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 327723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327723 -2598.2889 -2598.2889 9079.6929 -4015.4203 4179.4184 27075.08 -2598.2889 0 327800 -2598.3704 -2598.3704 -770.60475 -588.68837 -909.04176 -814.08412 -2598.3704 0 327900 -2598.3717 -2598.3717 30.134433 -13.106512 -26.812704 130.32252 -2598.3717 0 328000 -2598.3718 -2598.3718 -44.097773 -79.102974 -27.056114 -26.134232 -2598.3718 0 328100 -2598.3718 -2598.3718 -116.28363 -44.904662 -103.53883 -200.40739 -2598.3718 0 328200 -2598.3718 -2598.3718 -1.3548886 2.2883274 0.34318344 -6.6961767 -2598.3718 0 328300 -2598.3718 -2598.3718 -0.42321478 -0.46122736 -0.78959559 -0.0188214 -2598.3718 0 328400 -2598.3718 -2598.3718 -0.12943131 -0.5205313 -0.10144851 0.23368586 -2598.3718 0 328500 -2598.3718 -2598.3718 0.066801045 0.056486685 0.085876088 0.05804036 -2598.3718 0 328512 -2598.3718 -2598.3718 0.054135282 0.046889643 0.023090485 0.092425718 -2598.3718 0 Loop time of 3.21997 on 1 procs for 789 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 = -2598.28888266 -2598.37175937 -2598.37175937 Force two-norm initial, final = 19.5314 9.76942e-05 Force max component initial, final = 18.1072 6.18099e-05 Final line search alpha, max atom move = 1 6.18099e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1211 | 2.1211 | 2.1211 | 0.0 | 65.87 Neigh | 0.5813 | 0.5813 | 0.5813 | 0.0 | 18.05 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 4.47 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.03 Other | | 0.3726 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 232 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 : 328512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328512 -2597.3628 -2597.3628 7832.8303 -3110.285 3460.6564 23148.12 -2597.3628 0 328600 -2597.4229 -2597.4229 -741.82945 -1202.1468 -720.87749 -302.46402 -2597.4229 0 328700 -2597.4233 -2597.4233 -11.113793 -17.36004 -18.797157 2.8158179 -2597.4233 0 328800 -2597.4233 -2597.4233 -16.67486 1.7569016 -18.01498 -33.766502 -2597.4233 0 328900 -2597.4233 -2597.4233 -0.95228644 -1.0991728 -1.1543176 -0.60336894 -2597.4233 0 329000 -2597.4233 -2597.4233 -0.49042645 0.24868754 -0.87866298 -0.84130392 -2597.4233 0 329100 -2597.4233 -2597.4233 -0.44828812 -0.4957563 -0.47116929 -0.37793876 -2597.4233 0 329200 -2597.4233 -2597.4233 -0.74992643 -1.3058591 -0.4709483 -0.47297186 -2597.4233 0 329300 -2597.4233 -2597.4233 -0.36637592 -0.12063059 -1.4170868 0.43858968 -2597.4233 0 329400 -2597.4233 -2597.4233 -0.19965508 0.32494109 -0.14556388 -0.77834244 -2597.4233 0 329500 -2597.4233 -2597.4233 -0.11233226 -0.11125749 -0.15725132 -0.068487973 -2597.4233 0 329600 -2597.4233 -2597.4233 -1.358619e-05 0.00096877191 0.00050498059 -0.0015145111 -2597.4233 0 329666 -2597.4233 -2597.4233 -0.0016588508 -0.0021416493 -0.0011359284 -0.0016989747 -2597.4233 0 Loop time of 4.29091 on 1 procs for 1154 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 = -2597.36278049 -2597.4233058 -2597.4233058 Force two-norm initial, final = 16.6473 1.98607e-06 Force max component initial, final = 15.4861 1.43326e-06 Final line search alpha, max atom move = 1 1.43326e-06 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3367 | 3.3367 | 3.3367 | 0.0 | 77.76 Neigh | 0.44694 | 0.44694 | 0.44694 | 0.0 | 10.42 Comm | 0.17611 | 0.17611 | 0.17611 | 0.0 | 4.10 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.03 Other | | 0.3294 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 193 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 : 329666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329666 -2596.633 -2596.633 6119.2123 -2611.4337 2630.2704 18338.8 -2596.633 0 329700 -2596.6694 -2596.6694 -304.88758 1288.9884 -1012.9607 -1190.6904 -2596.6694 0 329800 -2596.6713 -2596.6713 -327.18208 -665.8509 -204.016 -111.67934 -2596.6713 0 329900 -2596.6713 -2596.6713 -33.077018 -23.934917 -78.984094 3.6879571 -2596.6713 0 330000 -2596.6713 -2596.6713 -8.2975391 -1.7434491 -4.1627486 -18.98642 -2596.6713 0 330100 -2596.6713 -2596.6713 -4.3863677 -4.2761579 -2.3804369 -6.5025083 -2596.6713 0 330200 -2596.6713 -2596.6713 -0.01262393 -0.018026624 0.05950192 -0.079347085 -2596.6713 0 330300 -2596.6713 -2596.6713 -0.0033189163 -0.0041049379 -0.0038130886 -0.0020387223 -2596.6713 0 330400 -2596.6713 -2596.6713 -2.1318795e-05 -3.2757152e-05 -1.4274902e-05 -1.6924331e-05 -2596.6713 0 330500 -2596.6713 -2596.6713 5.2926544e-07 7.1874954e-07 3.9939352e-07 4.6965327e-07 -2596.6713 0 330517 -2596.6713 -2596.6713 4.301061e-07 4.3377968e-07 5.2833554e-08 8.0370507e-07 -2596.6713 0 Loop time of 3.10722 on 1 procs for 851 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 = -2596.6330305 -2596.67133855 -2596.67133855 Force two-norm initial, final = 13.1864 7.00581e-10 Force max component initial, final = 12.2722 5.37828e-10 Final line search alpha, max atom move = 1 5.37828e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3055 | 2.3055 | 2.3055 | 0.0 | 74.20 Neigh | 0.31371 | 0.31371 | 0.31371 | 0.0 | 10.10 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 4.02 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.04 Other | | 0.3617 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 156 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 : 330517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330517 -2596.1066 -2596.1066 4405.2295 -2005.8228 1897.8414 13323.67 -2596.1066 0 330600 -2596.1268 -2596.1268 348.33787 605.19834 419.4242 20.391083 -2596.1268 0 330700 -2596.1269 -2596.1269 -187.79629 -177.18508 -212.07653 -174.12726 -2596.1269 0 330800 -2596.1269 -2596.1269 -1.2362552 3.1428767 4.5145453 -11.366188 -2596.1269 0 330900 -2596.1269 -2596.1269 -0.26544837 -0.4012515 -0.29638328 -0.098710317 -2596.1269 0 331000 -2596.1269 -2596.1269 -0.022035861 -0.029625625 -0.021558977 -0.01492298 -2596.1269 0 331100 -2596.1269 -2596.1269 -0.0036059954 -0.0057914174 0.00043180542 -0.0054583743 -2596.1269 0 331200 -2596.1269 -2596.1269 -1.6689582e-06 2.4306752e-06 -7.7383159e-06 3.0076609e-07 -2596.1269 0 331201 -2596.1269 -2596.1269 9.2648736e-06 -1.4640703e-05 3.6868144e-05 5.5671798e-06 -2596.1269 0 Loop time of 2.59907 on 1 procs for 684 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 = -2596.10664685 -2596.12693412 -2596.12693412 Force two-norm initial, final = 9.57932 2.93001e-08 Force max component initial, final = 8.91824 2.46817e-08 Final line search alpha, max atom move = 1 2.46817e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8476 | 1.8476 | 1.8476 | 0.0 | 71.09 Neigh | 0.38234 | 0.38234 | 0.38234 | 0.0 | 14.71 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 4.00 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.03 Other | | 0.2641 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 164 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 : 331201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331201 -2595.7881 -2595.7881 2633.7678 -1096.1748 1064.6861 7932.7922 -2595.7881 0 331300 -2595.7955 -2595.7955 115.55864 -0.56669628 0.60952239 346.63309 -2595.7955 0 331400 -2595.7956 -2595.7956 -16.549338 -17.214228 -43.330633 10.896846 -2595.7956 0 331500 -2595.7956 -2595.7956 -5.7849702 -5.1707351 3.8691605 -16.053336 -2595.7956 0 331600 -2595.7956 -2595.7956 0.12859048 0.22266973 0.13773839 0.025363328 -2595.7956 0 331700 -2595.7956 -2595.7956 0.040888771 -0.037494103 0.15515749 0.0050029258 -2595.7956 0 331800 -2595.7956 -2595.7956 0.00065219974 0.00075202104 0.00058579418 0.00061878401 -2595.7956 0 331900 -2595.7956 -2595.7956 -9.1383275e-07 6.1500595e-05 -3.8445493e-05 -2.57966e-05 -2595.7956 0 331996 -2595.7956 -2595.7956 1.2401157e-07 -7.0228534e-07 6.4083261e-07 4.3348743e-07 -2595.7956 0 Loop time of 2.94622 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 = -2595.78813107 -2595.79560348 -2595.79560348 Force two-norm initial, final = 5.69772 7.04834e-10 Force max component initial, final = 5.31077 4.70216e-10 Final line search alpha, max atom move = 1 4.70216e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2177 | 2.2177 | 2.2177 | 0.0 | 75.27 Neigh | 0.31295 | 0.31295 | 0.31295 | 0.0 | 10.62 Comm | 0.080509 | 0.080509 | 0.080509 | 0.0 | 2.73 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.03 Other | | 0.3339 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 138 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 : 331996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331996 -2595.6772 -2595.6772 850.85095 -502.68569 364.78295 2690.4556 -2595.6772 0 332000 -2595.6775 -2595.6775 -3350.2363 -4459.5815 -4270.3627 -1320.7648 -2595.6775 0 332100 -2595.6781 -2595.6781 -26.154139 -13.063398 -54.083796 -11.315222 -2595.6781 0 332200 -2595.6781 -2595.6781 -8.5698537 -22.741524 -0.40007181 -2.5679651 -2595.6781 0 332300 -2595.6781 -2595.6781 0.64453036 -3.4469735 2.2722822 3.1082824 -2595.6781 0 332400 -2595.6781 -2595.6781 0.08435333 0.14638856 0.12551406 -0.018842635 -2595.6781 0 332500 -2595.6781 -2595.6781 -0.021279513 -0.047604513 0.048827419 -0.065061443 -2595.6781 0 332600 -2595.6781 -2595.6781 -0.023030258 -0.047499922 0.028534882 -0.050125734 -2595.6781 0 332700 -2595.6781 -2595.6781 -0.0056888479 0.062605657 -0.040507236 -0.039164964 -2595.6781 0 332800 -2595.6781 -2595.6781 5.1658785e-08 3.311726e-06 2.049893e-06 -5.2066426e-06 -2595.6781 0 332855 -2595.6781 -2595.6781 -2.4528221e-06 -2.023048e-06 -3.7963617e-06 -1.5390565e-06 -2595.6781 0 Loop time of 3.03806 on 1 procs for 859 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 = -2595.67715246 -2595.67808973 -2595.67808973 Force two-norm initial, final = 1.95381 3.0817e-09 Force max component initial, final = 1.80137 2.54191e-09 Final line search alpha, max atom move = 1 2.54191e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4802 | 2.4802 | 2.4802 | 0.0 | 81.64 Neigh | 0.16207 | 0.16207 | 0.16207 | 0.0 | 5.33 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 3.69 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.04 Other | | 0.2824 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332855 -2595.7734 -2595.7734 -736.76279 296.93492 -314.50432 -2192.719 -2595.7734 0 332900 -2595.774 -2595.774 -307.62218 -288.48263 -187.33617 -447.04773 -2595.774 0 333000 -2595.774 -2595.774 -13.36609 -5.3500234 -20.468479 -14.279768 -2595.774 0 333100 -2595.774 -2595.774 0.3309378 -0.24429643 1.5516708 -0.31456096 -2595.774 0 333200 -2595.774 -2595.774 0.12019993 0.031916652 0.081840254 0.24684288 -2595.774 0 333214 -2595.774 -2595.774 0.015278921 -0.0044826387 0.048359403 0.0019599978 -2595.774 0 Loop time of 1.41326 on 1 procs for 359 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 = -2595.77340936 -2595.77399644 -2595.77399644 Force two-norm initial, final = 1.57374 0.000128042 Force max component initial, final = 1.46817 3.82071e-05 Final line search alpha, max atom move = 1 3.82071e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99073 | 0.99073 | 0.99073 | 0.0 | 70.10 Neigh | 0.20287 | 0.20287 | 0.20287 | 0.0 | 14.35 Comm | 0.048321 | 0.048321 | 0.048321 | 0.0 | 3.42 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.04 Other | | 0.1707 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333214 -2596.0768 -2596.0768 -2307.5853 1145.2437 -971.21876 -7096.7809 -2596.0768 0 333300 -2596.0829 -2596.0829 11.882914 -3.5800014 -146.94134 186.17008 -2596.0829 0 333400 -2596.083 -2596.083 -3.5197385 -6.6698617 3.5017456 -7.3910994 -2596.083 0 333500 -2596.083 -2596.083 -12.580413 -20.737416 6.9300965 -23.93392 -2596.083 0 333600 -2596.083 -2596.083 -0.050981924 0.36007369 0.63930654 -1.152326 -2596.083 0 333700 -2596.083 -2596.083 -0.028011665 -0.01475149 -0.062541425 -0.0067420808 -2596.083 0 333800 -2596.083 -2596.083 -0.0055045173 0.00088277767 -0.00051042177 -0.016885908 -2596.083 0 333900 -2596.083 -2596.083 -0.0002842489 -0.00058921876 -0.00019202975 -7.1498191e-05 -2596.083 0 334000 -2596.083 -2596.083 6.3093209e-08 -3.006513e-08 1.5697999e-07 6.2364765e-08 -2596.083 0 334004 -2596.083 -2596.083 2.7593089e-06 2.9294058e-06 3.214186e-06 2.134335e-06 -2596.083 0 Loop time of 2.93363 on 1 procs for 790 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 = -2596.07681865 -2596.0830059 -2596.0830059 Force two-norm initial, final = 5.10784 3.29209e-09 Force max component initial, final = 4.75162 2.15186e-09 Final line search alpha, max atom move = 1 2.15186e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2138 | 2.2138 | 2.2138 | 0.0 | 75.46 Neigh | 0.28108 | 0.28108 | 0.28108 | 0.0 | 9.58 Comm | 0.11388 | 0.11388 | 0.11388 | 0.0 | 3.88 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.03 Other | | 0.3237 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 114 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 : 334004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334004 -2596.5865 -2596.5865 -3910.2091 1739.1217 -1630.1264 -11839.623 -2596.5865 0 334100 -2596.604 -2596.604 10.947802 75.326313 -263.11231 220.6294 -2596.604 0 334200 -2596.604 -2596.604 -29.602138 -21.161128 -62.455523 -5.1897626 -2596.604 0 334300 -2596.604 -2596.604 21.349972 30.322961 15.671192 18.055762 -2596.604 0 334393 -2596.604 -2596.604 0.6919564 -0.097855313 0.60532653 1.568398 -2596.604 0 Loop time of 1.70895 on 1 procs for 389 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 = -2596.58654684 -2596.60404912 -2596.60404912 Force two-norm initial, final = 8.50475 0.00153965 Force max component initial, final = 7.9264 0.00105002 Final line search alpha, max atom move = 1 0.00105002 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 60.25 Neigh | 0.42265 | 0.42265 | 0.42265 | 0.0 | 24.73 Comm | 0.061901 | 0.061901 | 0.061901 | 0.0 | 3.62 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.03 Other | | 0.1941 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 190 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 : 334393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334393 -2597.2998 -2597.2998 -5393.6151 2196.5515 -2211.9143 -16165.483 -2597.2998 0 334400 -2597.3229 -2597.3229 1125.7826 1857.5908 269.93484 1249.8223 -2597.3229 0 334500 -2597.3334 -2597.3334 -115.27258 -69.074254 -110.68329 -166.0602 -2597.3334 0 334600 -2597.3334 -2597.3334 -3.7155942 -14.616515 -3.746105 7.2158376 -2597.3334 0 334700 -2597.3334 -2597.3334 5.2248368 5.8799344 -1.2712047 11.065781 -2597.3334 0 334800 -2597.3334 -2597.3334 -0.35010576 -0.24146045 -0.52527542 -0.2835814 -2597.3334 0 334900 -2597.3334 -2597.3334 -0.35497218 -0.45642156 -0.27549339 -0.33300158 -2597.3334 0 335000 -2597.3334 -2597.3334 -0.079022863 -0.059174482 -0.14352468 -0.034369431 -2597.3334 0 335100 -2597.3334 -2597.3334 -0.00013186689 0.0018905277 0.001220236 -0.0035063644 -2597.3334 0 335200 -2597.3334 -2597.3334 -2.3175449e-06 1.3711803e-07 -6.2991382e-06 -7.9061466e-07 -2597.3334 0 335300 -2597.3334 -2597.3334 -1.4551889e-07 1.3285447e-07 -3.0045468e-07 -2.6895647e-07 -2597.3334 0 335302 -2597.3334 -2597.3334 6.9782029e-08 9.2388876e-08 9.9011605e-08 1.7945604e-08 -2597.3334 0 Loop time of 3.41462 on 1 procs for 909 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 = -2597.29979543 -2597.33342361 -2597.33342361 Force two-norm initial, final = 11.6052 1.05842e-10 Force max component initial, final = 10.8207 6.62617e-11 Final line search alpha, max atom move = 1 6.62617e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5942 | 2.5942 | 2.5942 | 0.0 | 75.97 Neigh | 0.32593 | 0.32593 | 0.32593 | 0.0 | 9.55 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 3.93 Output | 0.012518 | 0.012518 | 0.012518 | 0.0 | 0.37 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.03 Other | | 0.3466 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 Neighbor list builds = 147 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 : 335302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335302 -2598.2083 -2598.2083 -6681.3868 2823.8029 -2760.0277 -20107.936 -2598.2083 0 335400 -2598.2612 -2598.2612 -105.35767 -54.572202 152.50538 -414.00619 -2598.2612 0 335500 -2598.2614 -2598.2614 -40.175433 -31.155039 -33.26303 -56.108229 -2598.2614 0 335600 -2598.2615 -2598.2615 3.5623122 -18.977545 15.838299 13.826183 -2598.2615 0 335700 -2598.2615 -2598.2615 -0.64905104 0.60926352 1.5846053 -4.1410219 -2598.2615 0 335800 -2598.2615 -2598.2615 0.38581861 0.57290782 0.070357207 0.51419082 -2598.2615 0 335878 -2598.2615 -2598.2615 0.09942128 0.039115426 0.10294489 0.15620352 -2598.2615 0 Loop time of 1.98757 on 1 procs for 576 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 = -2598.20833495 -2598.26145223 -2598.26145223 Force two-norm initial, final = 14.4494 0.000146887 Force max component initial, final = 13.4566 0.000104536 Final line search alpha, max atom move = 1 0.000104536 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4162 | 1.4162 | 1.4162 | 0.0 | 71.25 Neigh | 0.2568 | 0.2568 | 0.2568 | 0.0 | 12.92 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 5.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.04 Other | | 0.1953 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62707 ave 62707 max 62707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62707 Ave neighs/atom = 540.578 Neighbor list builds = 168 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 : 335878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335878 -2599.2898 -2599.2898 -7863.5935 3407.7124 -3524.1992 -23474.294 -2599.2898 0 335900 -2599.3542 -2599.3542 706.71965 1128.1236 968.6146 23.420783 -2599.3542 0 336000 -2599.3632 -2599.3632 5.294237 180.3414 -70.0182 -94.440488 -2599.3632 0 336100 -2599.3633 -2599.3633 -8.9088683 -31.788988 -30.355425 35.417809 -2599.3633 0 336200 -2599.3633 -2599.3633 6.951075 -19.963016 11.21737 29.598871 -2599.3633 0 336300 -2599.3633 -2599.3633 0.067869952 -0.51854668 1.9781052 -1.2559487 -2599.3633 0 336400 -2599.3633 -2599.3633 -0.36289765 1.9930024 -2.6685546 -0.4131408 -2599.3633 0 336500 -2599.3633 -2599.3633 -0.13917154 -0.40725987 0.056676471 -0.066931227 -2599.3633 0 336600 -2599.3633 -2599.3633 0.15559079 0.14592148 0.17797558 0.14287529 -2599.3633 0 336652 -2599.3633 -2599.3633 0.00064537307 -0.0018133301 0.00070039521 0.0030490541 -2599.3633 0 Loop time of 2.92887 on 1 procs for 774 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 = -2599.28976746 -2599.36326019 -2599.36326019 Force two-norm initial, final = 16.9054 3.05834e-06 Force max component initial, final = 15.705 2.03997e-06 Final line search alpha, max atom move = 1 2.03997e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1302 | 2.1302 | 2.1302 | 0.0 | 72.73 Neigh | 0.4074 | 0.4074 | 0.4074 | 0.0 | 13.91 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 3.75 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.04 Other | | 0.28 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62723 ave 62723 max 62723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62723 Ave neighs/atom = 540.716 Neighbor list builds = 190 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 : 336652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336652 -2600.4995 -2600.4995 -8821.1117 3692.9159 -4151.4326 -26004.818 -2600.4995 0 336700 -2600.585 -2600.585 -183.12377 34.244287 809.70584 -1393.3214 -2600.585 0 336800 -2600.5892 -2600.5892 -154.80151 -146.63566 -144.08856 -173.6803 -2600.5892 0 336900 -2600.5893 -2600.5893 -6.5051101 -16.847104 -0.92177222 -1.7464541 -2600.5893 0 337000 -2600.5893 -2600.5893 7.6649943 20.615629 4.0899467 -1.7105934 -2600.5893 0 337100 -2600.5893 -2600.5893 -9.5299738 -5.3525509 -13.321745 -9.9156253 -2600.5893 0 337200 -2600.5893 -2600.5893 1.1200764 -3.5913839 4.4278521 2.523761 -2600.5893 0 337300 -2600.5893 -2600.5893 0.0035700132 -0.019964523 0.10985065 -0.079176084 -2600.5893 0 337400 -2600.5893 -2600.5893 1.2077103e-05 1.3063626e-05 1.265973e-05 1.0507954e-05 -2600.5893 0 337462 -2600.5893 -2600.5893 2.7822524e-09 -2.5393492e-08 1.7476667e-08 1.6263582e-08 -2600.5893 0 Loop time of 2.9399 on 1 procs for 810 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 = -2600.49947213 -2600.58929668 -2600.58929668 Force two-norm initial, final = 18.726 6.40828e-11 Force max component initial, final = 17.3922 1.99925e-11 Final line search alpha, max atom move = 1 1.99925e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1775 | 2.1775 | 2.1775 | 0.0 | 74.07 Neigh | 0.41225 | 0.41225 | 0.41225 | 0.0 | 14.02 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 4.03 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.03 Other | | 0.2305 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62747 ave 62747 max 62747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62747 Ave neighs/atom = 540.922 Neighbor list builds = 206 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 : 337462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337462 -2601.7536 -2601.7536 -8738.3876 4137.7454 -4562.8951 -25790.013 -2601.7536 0 337500 -2601.8385 -2601.8385 -4365.0136 -7149.0614 -3807.6707 -2138.3086 -2601.8385 0 337600 -2601.8456 -2601.8456 -985.12764 -1114.8429 -989.84323 -850.69674 -2601.8456 0 337700 -2601.8457 -2601.8457 213.82633 135.7003 346.36486 159.41383 -2601.8457 0 337800 -2601.8457 -2601.8457 -37.510867 -45.628828 -59.548996 -7.3547771 -2601.8457 0 337900 -2601.8457 -2601.8457 -21.123186 -7.3220482 -32.67988 -23.367629 -2601.8457 0 338000 -2601.8457 -2601.8457 0.00032407224 0.0088265288 -0.019464195 0.011609883 -2601.8457 0 338100 -2601.8457 -2601.8457 -0.00014061438 -0.00042377813 -6.980867e-05 7.1743668e-05 -2601.8457 0 338200 -2601.8457 -2601.8457 3.0824278e-06 1.9361706e-06 3.7560633e-06 3.5550496e-06 -2601.8457 0 338213 -2601.8457 -2601.8457 7.0018268e-07 9.7367805e-07 1.0311828e-07 1.0237517e-06 -2601.8457 0 Loop time of 2.80078 on 1 procs for 751 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 = -2601.75363338 -2601.8456845 -2601.8456845 Force two-norm initial, final = 18.7038 9.67154e-10 Force max component initial, final = 17.2424 6.8449e-10 Final line search alpha, max atom move = 1 6.8449e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9052 | 1.9052 | 1.9052 | 0.0 | 68.02 Neigh | 0.46798 | 0.46798 | 0.46798 | 0.0 | 16.71 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 4.34 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.03 Other | | 0.3048 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 202 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 : 338213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338213 -2602.9028 -2602.9028 -7837.4928 4349.4956 -4756.3726 -23105.602 -2602.9028 0 338300 -2602.9773 -2602.9773 673.23116 1111.7377 -161.27104 1069.2268 -2602.9773 0 338400 -2602.9779 -2602.9779 -49.518315 106.28268 -122.79702 -132.0406 -2602.9779 0 338500 -2602.978 -2602.978 -23.686492 -6.042605 28.451997 -93.468868 -2602.978 0 338600 -2602.978 -2602.978 33.897094 11.206945 56.974258 33.510079 -2602.978 0 338700 -2602.978 -2602.978 -3.3179852 -11.189548 -0.13290255 1.3684945 -2602.978 0 338800 -2602.978 -2602.978 -0.89468598 -0.92144139 -0.91417176 -0.84844478 -2602.978 0 338875 -2602.978 -2602.978 0.081182765 0.084628964 0.069897087 0.089022243 -2602.978 0 Loop time of 2.75842 on 1 procs for 662 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 = -2602.90280994 -2602.97799166 -2602.97799166 Force two-norm initial, final = 16.9167 9.56931e-05 Force max component initial, final = 15.4423 5.95008e-05 Final line search alpha, max atom move = 1 5.95008e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7477 | 1.7477 | 1.7477 | 0.0 | 63.36 Neigh | 0.68019 | 0.68019 | 0.68019 | 0.0 | 24.66 Comm | 0.08208 | 0.08208 | 0.08208 | 0.0 | 2.98 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.03 Other | | 0.2473 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 280 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 : 338875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338875 -2603.7378 -2603.7378 -5644.606 4299.6727 -4679.8807 -16553.61 -2603.7378 0 338900 -2603.7719 -2603.7719 388.45057 -1840.388 994.26312 2011.4766 -2603.7719 0 339000 -2603.7758 -2603.7758 136.41849 134.55433 44.270437 230.43071 -2603.7758 0 339100 -2603.7759 -2603.7759 -6.0793881 -25.560598 40.591259 -33.268825 -2603.7759 0 339200 -2603.7759 -2603.7759 -20.614815 -25.86777 -20.589283 -15.387392 -2603.7759 0 339300 -2603.7759 -2603.7759 3.0917373 -2.2345882 4.6525374 6.8572626 -2603.7759 0 339400 -2603.7759 -2603.7759 -0.074504203 -0.014049988 -0.067097314 -0.14236531 -2603.7759 0 339500 -2603.7759 -2603.7759 0.018106857 0.041429512 0.013146324 -0.00025526481 -2603.7759 0 339600 -2603.7759 -2603.7759 -0.042027344 -0.035708993 -0.056346924 -0.034026116 -2603.7759 0 339700 -2603.7759 -2603.7759 -8.2094135e-05 -7.8848689e-05 -6.0471509e-05 -0.00010696221 -2603.7759 0 339800 -2603.7759 -2603.7759 -7.6404227e-07 -6.8168211e-07 -5.5818945e-07 -1.0522553e-06 -2603.7759 0 339827 -2603.7759 -2603.7759 7.4945236e-07 4.4407106e-07 2.3314255e-08 1.7809718e-06 -2603.7759 0 Loop time of 3.24088 on 1 procs for 952 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 = -2603.73776098 -2603.77591849 -2603.77591849 Force two-norm initial, final = 12.4685 1.32798e-09 Force max component initial, final = 11.06 1.18999e-09 Final line search alpha, max atom move = 1 1.18999e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4928 | 2.4928 | 2.4928 | 0.0 | 76.92 Neigh | 0.33894 | 0.33894 | 0.33894 | 0.0 | 10.46 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 3.48 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0066521 | 0.0066521 | 0.0066521 | 0.0 | 0.21 Other | | 0.2893 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 172 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 : 339827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339827 -2604.0147 -2604.0147 -1741.1752 4064.8001 -3948.1337 -5340.1921 -2604.0147 0 339900 -2604.0188 -2604.0188 -179.40092 -176.2168 -197.03781 -164.94815 -2604.0188 0 340000 -2604.0188 -2604.0188 -49.745404 -96.332311 -45.210544 -7.6933579 -2604.0188 0 340100 -2604.0188 -2604.0188 -3.0786879 -5.2649409 -0.94815964 -3.0229631 -2604.0188 0 340200 -2604.0188 -2604.0188 -0.31814742 -0.16024431 -0.11408061 -0.68011734 -2604.0188 0 340300 -2604.0188 -2604.0188 -0.21764762 -0.34331045 -0.16600835 -0.14362406 -2604.0188 0 340342 -2604.0188 -2604.0188 0.0020141531 0.0016177031 -0.0042624905 0.0086872468 -2604.0188 0 Loop time of 1.83589 on 1 procs for 515 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 = -2604.01468206 -2604.01883281 -2604.01883281 Force two-norm initial, final = 5.35243 1.07344e-05 Force max component initial, final = 3.56719 5.80313e-06 Final line search alpha, max atom move = 1 5.80313e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 72.41 Neigh | 0.29584 | 0.29584 | 0.29584 | 0.0 | 16.11 Comm | 0.069279 | 0.069279 | 0.069279 | 0.0 | 3.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.03 Other | | 0.1407 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 138 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 : 340342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340342 -2603.5725 -2603.5725 3374.8471 3513.5119 -2723.1225 9334.1519 -2603.5725 0 340400 -2603.5831 -2603.5831 -206.89812 50.657314 -62.169047 -609.18263 -2603.5831 0 340500 -2603.5835 -2603.5835 -33.897592 -8.1362823 -170.87552 77.319025 -2603.5835 0 340600 -2603.5835 -2603.5835 -13.335958 -2.2070787 -20.016629 -17.784167 -2603.5835 0 340700 -2603.5835 -2603.5835 0.060308425 -8.5172991 4.4227839 4.2754404 -2603.5835 0 340800 -2603.5835 -2603.5835 -0.078904388 -0.26778474 -0.28247201 0.31354359 -2603.5835 0 340843 -2603.5835 -2603.5835 0.54054456 2.3702321 0.063653608 -0.81225205 -2603.5835 0 Loop time of 1.84822 on 1 procs for 501 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 = -2603.57252541 -2603.58352819 -2603.58352819 Force two-norm initial, final = 7.24432 0.00194193 Force max component initial, final = 6.23473 0.00158331 Final line search alpha, max atom move = 1 0.00158331 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.273 | 1.273 | 1.273 | 0.0 | 68.88 Neigh | 0.35959 | 0.35959 | 0.35959 | 0.0 | 19.46 Comm | 0.068578 | 0.068578 | 0.068578 | 0.0 | 3.71 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.03 Other | | 0.1463 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 142 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 : 340843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340843 -2602.4543 -2602.4543 8344.9873 2337.2075 -1189.0654 23886.82 -2602.4543 0 340900 -2602.5212 -2602.5212 -1246.1225 -2671.4348 186.37966 -1253.3122 -2602.5212 0 341000 -2602.5232 -2602.5232 27.706876 -76.269109 25.68475 133.70499 -2602.5232 0 341100 -2602.5233 -2602.5233 -1.8729377 14.220219 -1.3040328 -18.535 -2602.5233 0 341200 -2602.5233 -2602.5233 -0.3306684 -0.83527523 2.2751631 -2.4318931 -2602.5233 0 341300 -2602.5233 -2602.5233 -0.56385058 0.17535684 -0.64968752 -1.217221 -2602.5233 0 341400 -2602.5233 -2602.5233 0.1507769 0.47804246 -0.053180288 0.027468533 -2602.5233 0 341500 -2602.5233 -2602.5233 0.078895314 -0.02893763 0.10324263 0.16238094 -2602.5233 0 341600 -2602.5233 -2602.5233 -0.010396139 -0.0041379352 -0.012227975 -0.014822506 -2602.5233 0 341700 -2602.5233 -2602.5233 -1.3358312e-05 5.6316246e-05 -8.8547482e-05 -7.8436997e-06 -2602.5233 0 341800 -2602.5233 -2602.5233 -6.5924741e-05 -3.5118639e-05 -7.8772522e-05 -8.3883062e-05 -2602.5233 0 341900 -2602.5233 -2602.5233 -4.6128964e-08 -1.3151784e-07 2.7012366e-08 -3.3881416e-08 -2602.5233 0 341954 -2602.5233 -2602.5233 4.4423172e-07 1.1425889e-07 7.3376392e-07 4.8467236e-07 -2602.5233 0 Loop time of 3.29265 on 1 procs for 1111 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 = -2602.45431888 -2602.52327697 -2602.52327697 Force two-norm initial, final = 17.0206 6.01279e-10 Force max component initial, final = 15.957 4.90316e-10 Final line search alpha, max atom move = 1 4.90316e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4737 | 2.4737 | 2.4737 | 0.0 | 75.13 Neigh | 0.35355 | 0.35355 | 0.35355 | 0.0 | 10.74 Comm | 0.12933 | 0.12933 | 0.12933 | 0.0 | 3.93 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.04 Other | | 0.3343 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 168 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 : 341954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341954 -2600.8933 -2600.8933 12223.928 1094.8055 150.95719 35426.022 -2600.8933 0 342000 -2601.0307 -2601.0307 -561.17116 -587.97526 -717.21778 -378.32042 -2601.0307 0 342100 -2601.0359 -2601.0359 128.52911 254.50476 212.49121 -81.408648 -2601.0359 0 342200 -2601.0361 -2601.0361 -19.172874 -28.372104 -44.128964 14.982445 -2601.0361 0 342300 -2601.0361 -2601.0361 -6.019203 5.0029674 -15.724477 -7.3360994 -2601.0361 0 342400 -2601.0361 -2601.0361 -5.0863218 7.5430938 -9.8568181 -12.945241 -2601.0361 0 342500 -2601.0361 -2601.0361 0.01142861 -0.0080631629 -0.012482249 0.054831243 -2601.0361 0 342600 -2601.0361 -2601.0361 0.045400978 0.04336651 0.030450662 0.062385762 -2601.0361 0 342700 -2601.0361 -2601.0361 0.00027845 0.0025897025 0.0051804712 -0.0069348237 -2601.0361 0 342800 -2601.0361 -2601.0361 -2.0797781e-06 -1.0256565e-06 -1.3414797e-06 -3.872198e-06 -2601.0361 0 342835 -2601.0361 -2601.0361 1.5743908e-07 2.0106578e-07 4.3206977e-08 2.2804449e-07 -2601.0361 0 Loop time of 3.46005 on 1 procs for 881 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 = -2600.89325131 -2601.03611376 -2601.03611376 Force two-norm initial, final = 25.0836 2.26814e-10 Force max component initial, final = 23.6721 1.5237e-10 Final line search alpha, max atom move = 1 1.5237e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4433 | 2.4433 | 2.4433 | 0.0 | 70.61 Neigh | 0.57702 | 0.57702 | 0.57702 | 0.0 | 16.68 Comm | 0.13498 | 0.13498 | 0.13498 | 0.0 | 3.90 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.03 Other | | 0.3034 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 220 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 : 342835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342835 -2599.1681 -2599.1681 13782.093 -672.86096 920.51891 41098.621 -2599.1681 0 342900 -2599.351 -2599.351 -2235.2826 -1857.7434 -2126.7784 -2721.3261 -2599.351 0 343000 -2599.3558 -2599.3558 -551.94372 -502.38333 -325.46494 -827.98289 -2599.3558 0 343100 -2599.3559 -2599.3559 1.8773932 17.065065 -15.633283 4.2003979 -2599.3559 0 343200 -2599.3559 -2599.3559 -1.5695042 -2.8627622 1.8420798 -3.6878303 -2599.3559 0 343300 -2599.3559 -2599.3559 -0.17887476 1.4143537 -3.2810612 1.3300832 -2599.3559 0 343400 -2599.3559 -2599.3559 0.075887252 0.67232451 0.29394157 -0.73860433 -2599.3559 0 343500 -2599.3559 -2599.3559 -0.062943968 -0.22600075 0.14763696 -0.11046811 -2599.3559 0 343600 -2599.3559 -2599.3559 -6.083296e-05 -0.0010620255 0.0013554998 -0.00047597318 -2599.3559 0 343633 -2599.3559 -2599.3559 6.0270732e-05 0.00055616178 -0.00031191367 -6.3435919e-05 -2599.3559 0 Loop time of 2.88184 on 1 procs for 798 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 = -2599.16812864 -2599.35586181 -2599.35586181 Force two-norm initial, final = 29.1046 4.50714e-07 Force max component initial, final = 27.474 3.72014e-07 Final line search alpha, max atom move = 1 3.72014e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9783 | 1.9783 | 1.9783 | 0.0 | 68.65 Neigh | 0.46587 | 0.46587 | 0.46587 | 0.0 | 16.17 Comm | 0.098867 | 0.098867 | 0.098867 | 0.0 | 3.43 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.03 Other | | 0.3377 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 170 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 : 343633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343633 -2597.4702 -2597.4702 14221.191 -1431.4063 1364.0963 42730.884 -2597.4702 0 343700 -2597.6607 -2597.6607 62.916983 254.30257 789.67237 -855.22399 -2597.6607 0 343800 -2597.6666 -2597.6666 -114.14882 -129.94006 -0.33279465 -212.1736 -2597.6666 0 343900 -2597.6667 -2597.6667 28.631708 242.06117 -17.95849 -138.20756 -2597.6667 0 344000 -2597.6667 -2597.6667 5.45901 7.6281856 -1.4600412 10.208886 -2597.6667 0 344100 -2597.6667 -2597.6667 5.2974945 -9.7021164 6.6583578 18.936242 -2597.6667 0 344200 -2597.6667 -2597.6667 0.28030174 -0.2585008 0.75400629 0.34539973 -2597.6667 0 344300 -2597.6667 -2597.6667 -0.088226149 -0.051076654 -0.14773341 -0.065868386 -2597.6667 0 344400 -2597.6667 -2597.6667 0.0033956057 0.009545385 -0.0052983919 0.0059398241 -2597.6667 0 344423 -2597.6667 -2597.6667 -0.00010050363 5.1016165e-05 -1.7818349e-05 -0.0003347087 -2597.6667 0 Loop time of 2.38002 on 1 procs for 790 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 = -2597.47018927 -2597.66673079 -2597.66673079 Force two-norm initial, final = 30.2372 1.03076e-06 Force max component initial, final = 28.5788 2.72685e-07 Final line search alpha, max atom move = 1 2.72685e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6193 | 1.6193 | 1.6193 | 0.0 | 68.04 Neigh | 0.44849 | 0.44849 | 0.44849 | 0.0 | 18.84 Comm | 0.092465 | 0.092465 | 0.092465 | 0.0 | 3.89 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.04 Other | | 0.2186 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 271 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 : 344423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344423 -2595.9073 -2595.9073 13422.486 -2107.8138 1502.7329 40872.538 -2595.9073 0 344500 -2596.0832 -2596.0832 -727.68433 431.71195 -929.70821 -1685.0567 -2596.0832 0 344600 -2596.0848 -2596.0848 22.861958 -26.897219 66.495482 28.98761 -2596.0848 0 344700 -2596.0848 -2596.0848 -4.6879316 -3.1485416 -3.1588519 -7.7564013 -2596.0848 0 344800 -2596.0848 -2596.0848 -5.8815649 -15.279422 6.8960768 -9.2613498 -2596.0848 0 344900 -2596.0848 -2596.0848 0.64984004 1.2225979 0.16740381 0.55951843 -2596.0848 0 344962 -2596.0848 -2596.0848 0.019823324 0.13580385 -0.031910904 -0.044422971 -2596.0848 0 Loop time of 2.01771 on 1 procs for 539 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 = -2595.90726493 -2596.08484017 -2596.08484017 Force two-norm initial, final = 28.9184 0.000225816 Force max component initial, final = 27.3497 9.09267e-05 Final line search alpha, max atom move = 1 9.09267e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 68.71 Neigh | 0.3471 | 0.3471 | 0.3471 | 0.0 | 17.20 Comm | 0.088517 | 0.088517 | 0.088517 | 0.0 | 4.39 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.03 Other | | 0.195 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 187 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 : 344962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344962 -2594.5315 -2594.5315 12035.241 -2462.5233 1365.8205 37202.427 -2594.5315 0 345000 -2594.6697 -2594.6697 401.63061 -443.66369 1002.1847 646.37078 -2594.6697 0 345100 -2594.6771 -2594.6771 -112.70011 -301.06325 211.51066 -248.54774 -2594.6771 0 345200 -2594.6772 -2594.6772 -9.8283162 -10.052089 -13.9371 -5.4957598 -2594.6772 0 345300 -2594.6772 -2594.6772 -1.3435361 -5.9596455 10.560501 -8.6314637 -2594.6772 0 345400 -2594.6772 -2594.6772 -1.1426681 -1.9289354 -2.7110681 1.2119991 -2594.6772 0 345500 -2594.6772 -2594.6772 -0.1437299 -0.39000008 0.33275093 -0.37394054 -2594.6772 0 345600 -2594.6772 -2594.6772 0.34801612 0.80367797 0.39138393 -0.15101356 -2594.6772 0 345700 -2594.6772 -2594.6772 0.093376561 0.099776018 0.065007862 0.1153458 -2594.6772 0 345800 -2594.6772 -2594.6772 -0.00011094719 -0.00013763162 -9.639686e-05 -9.8813088e-05 -2594.6772 0 345893 -2594.6772 -2594.6772 -5.5377127e-06 -1.4666135e-05 -8.0804598e-06 6.1334571e-06 -2594.6772 0 Loop time of 3.21078 on 1 procs for 931 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 = -2594.53151525 -2594.67722388 -2594.67722388 Force two-norm initial, final = 26.3065 1.2008e-08 Force max component initial, final = 24.9062 9.82401e-09 Final line search alpha, max atom move = 1 9.82401e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3595 | 2.3595 | 2.3595 | 0.0 | 73.49 Neigh | 0.43791 | 0.43791 | 0.43791 | 0.0 | 13.64 Comm | 0.11577 | 0.11577 | 0.11577 | 0.0 | 3.61 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.03 Other | | 0.2963 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 198 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 : 345893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345893 -2593.3627 -2593.3627 10292.543 -2414.2214 1241.0308 32050.82 -2593.3627 0 345900 -2593.4368 -2593.4368 3694.2005 3256.1019 1248.2683 6578.2312 -2593.4368 0 346000 -2593.472 -2593.472 -0.46707544 -67.071243 344.01271 -278.3427 -2593.472 0 346100 -2593.472 -2593.472 0.010479407 -31.587277 -2.8592273 34.477942 -2593.472 0 346200 -2593.472 -2593.472 2.0663999 5.443695 -1.7555504 2.5110552 -2593.472 0 346300 -2593.472 -2593.472 1.8279186 1.150829 3.3232355 1.0096914 -2593.472 0 346400 -2593.472 -2593.472 0.33679986 -0.82564963 0.51273311 1.3233161 -2593.472 0 346500 -2593.472 -2593.472 0.024649843 -0.0005861339 0.031139102 0.043396563 -2593.472 0 346590 -2593.472 -2593.472 0.0026340997 -0.0001017583 0.0030854038 0.0049186537 -2593.472 0 Loop time of 2.41285 on 1 procs for 697 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 = -2593.36271801 -2593.47204567 -2593.47204567 Force two-norm initial, final = 22.6744 4.49514e-06 Force max component initial, final = 21.4674 3.29443e-06 Final line search alpha, max atom move = 1 3.29443e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 68.87 Neigh | 0.42653 | 0.42653 | 0.42653 | 0.0 | 17.68 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 5.38 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.03 Other | | 0.1938 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 155 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 : 346590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346590 -2592.3988 -2592.3988 8437.7143 -2396.3911 1148.6005 26560.933 -2592.3988 0 346600 -2592.4598 -2592.4598 2892.928 6702.3829 -946.62641 2923.0276 -2592.4598 0 346700 -2592.4744 -2592.4744 330.15486 363.48126 337.08168 289.90164 -2592.4744 0 346800 -2592.4749 -2592.4749 -22.869317 -12.031303 -47.571575 -9.0050731 -2592.4749 0 346900 -2592.4749 -2592.4749 -12.044562 -2.4062075 -3.6464048 -30.081074 -2592.4749 0 347000 -2592.4749 -2592.4749 -0.43519464 -0.3738739 -0.9501658 0.01845579 -2592.4749 0 347100 -2592.4749 -2592.4749 0.448853 0.50256224 0.40609842 0.43789833 -2592.4749 0 347200 -2592.4749 -2592.4749 -0.21027428 -0.12990647 -0.48086405 -0.020052331 -2592.4749 0 347266 -2592.4749 -2592.4749 0.0061634596 -0.11180312 -0.062376811 0.19267031 -2592.4749 0 Loop time of 2.0391 on 1 procs for 676 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 = -2592.39875143 -2592.47493969 -2592.47493969 Force two-norm initial, final = 18.8116 0.000170802 Force max component initial, final = 17.7975 0.000129101 Final line search alpha, max atom move = 1 0.000129101 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 66.18 Neigh | 0.45177 | 0.45177 | 0.45177 | 0.0 | 22.16 Comm | 0.059065 | 0.059065 | 0.059065 | 0.0 | 2.90 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.1778 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 178 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 : 347266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347266 -2591.6357 -2591.6357 6712.8983 -1950.2871 871.551 21217.431 -2591.6357 0 347300 -2591.6806 -2591.6806 -1066.3916 2554.061 -3151.5561 -2601.6797 -2591.6806 0 347400 -2591.6845 -2591.6845 -153.77154 -299.8507 -202.45928 40.995367 -2591.6845 0 347500 -2591.6846 -2591.6846 -18.441689 -2.7600785 -23.07524 -29.489747 -2591.6846 0 347600 -2591.6846 -2591.6846 0.63517087 2.1122912 -0.9377775 0.73099893 -2591.6846 0 347700 -2591.6846 -2591.6846 0.36280422 -2.8142716 2.8583519 1.0443324 -2591.6846 0 347800 -2591.6846 -2591.6846 0.03867119 0.42199808 0.0091187143 -0.31510322 -2591.6846 0 347900 -2591.6846 -2591.6846 0.14023035 0.78511525 0.16493926 -0.52936344 -2591.6846 0 348000 -2591.6846 -2591.6846 0.11833347 0.13942333 0.23563833 -0.020061258 -2591.6846 0 348100 -2591.6846 -2591.6846 0.0004355198 0.001945444 -0.00066874385 2.9859293e-05 -2591.6846 0 348200 -2591.6846 -2591.6846 6.9146398e-06 2.6628278e-05 1.7628182e-05 -2.3512541e-05 -2591.6846 0 348228 -2591.6846 -2591.6846 0.00017380429 0.0001666848 0.00020835662 0.00014637145 -2591.6846 0 Loop time of 3.21354 on 1 procs for 962 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 = -2591.63573462 -2591.68456412 -2591.68456412 Force two-norm initial, final = 15.0143 2.05796e-07 Force max component initial, final = 14.222 1.39696e-07 Final line search alpha, max atom move = 1 1.39696e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4806 | 2.4806 | 2.4806 | 0.0 | 77.19 Neigh | 0.21494 | 0.21494 | 0.21494 | 0.0 | 6.69 Comm | 0.12853 | 0.12853 | 0.12853 | 0.0 | 4.00 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.03 Other | | 0.3881 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348228 -2591.0688 -2591.0688 4999.7321 -1569.8789 781.44041 15787.635 -2591.0688 0 348300 -2591.0957 -2591.0957 540.72249 1019.417 814.52597 -211.77553 -2591.0957 0 348400 -2591.0962 -2591.0962 7.1392946 -68.866321 80.874067 9.4101378 -2591.0962 0 348500 -2591.0962 -2591.0962 13.730958 24.516451 -21.240184 37.916606 -2591.0962 0 348600 -2591.0962 -2591.0962 1.6511222 -2.5726214 -1.1829444 8.7089325 -2591.0962 0 348700 -2591.0962 -2591.0962 -0.24474582 -0.0050250377 0.038586792 -0.7677992 -2591.0962 0 348800 -2591.0962 -2591.0962 0.22604903 0.25083733 0.23560118 0.19170859 -2591.0962 0 348900 -2591.0962 -2591.0962 -0.062840866 -0.099873399 -0.022317754 -0.066331445 -2591.0962 0 349000 -2591.0962 -2591.0962 2.0354164e-05 -5.1760846e-05 -2.1855882e-05 0.00013467922 -2591.0962 0 349069 -2591.0962 -2591.0962 1.0655806e-06 1.9773689e-06 9.0724618e-06 -7.853089e-06 -2591.0962 0 Loop time of 2.99699 on 1 procs for 841 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 = -2591.06876582 -2591.09616769 -2591.09616769 Force two-norm initial, final = 11.1789 8.43587e-09 Force max component initial, final = 10.5854 6.08413e-09 Final line search alpha, max atom move = 1 6.08413e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3201 | 2.3201 | 2.3201 | 0.0 | 77.41 Neigh | 0.35216 | 0.35216 | 0.35216 | 0.0 | 11.75 Comm | 0.12324 | 0.12324 | 0.12324 | 0.0 | 4.11 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.03 Other | | 0.2003 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 180 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 : 349069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349069 -2590.692 -2590.692 3221.0858 -1184.0444 391.69638 10455.605 -2590.692 0 349100 -2590.7032 -2590.7032 47.958217 -101.51327 198.70766 46.680262 -2590.7032 0 349200 -2590.7042 -2590.7042 25.323197 72.156506 -23.956303 27.769389 -2590.7042 0 349300 -2590.7042 -2590.7042 4.1817228 31.678743 -43.532943 24.399368 -2590.7042 0 349400 -2590.7042 -2590.7042 0.79876179 -2.6764288 1.3055569 3.7671573 -2590.7042 0 349500 -2590.7042 -2590.7042 0.21800579 1.3419685 -0.35437332 -0.33357782 -2590.7042 0 349579 -2590.7042 -2590.7042 0.0027382083 -0.58370782 0.56886012 0.02306233 -2590.7042 0 Loop time of 1.92013 on 1 procs for 510 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 = -2590.69202381 -2590.70422347 -2590.70422347 Force two-norm initial, final = 7.40769 0.000726229 Force max component initial, final = 7.01185 0.000391514 Final line search alpha, max atom move = 1 0.000391514 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 69.78 Neigh | 0.28718 | 0.28718 | 0.28718 | 0.0 | 14.96 Comm | 0.090699 | 0.090699 | 0.090699 | 0.0 | 4.72 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.03 Other | | 0.2018 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 144 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 : 349579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349579 -2590.501 -2590.501 1817.7215 -318.31279 284.84204 5486.6354 -2590.501 0 349600 -2590.5039 -2590.5039 -118.24296 -122.25448 -116.85659 -115.61782 -2590.5039 0 349700 -2590.5043 -2590.5043 -31.498735 -89.173487 -8.498268 3.1755496 -2590.5043 0 349800 -2590.5043 -2590.5043 7.4452103 7.9959959 1.0392042 13.300431 -2590.5043 0 349900 -2590.5043 -2590.5043 1.5106498 0.24997681 4.7284886 -0.44651618 -2590.5043 0 350000 -2590.5043 -2590.5043 -0.19576119 0.22230563 -0.37708916 -0.43250006 -2590.5043 0 350100 -2590.5043 -2590.5043 -0.0024513729 0.011707202 -0.0069902648 -0.012071055 -2590.5043 0 350117 -2590.5043 -2590.5043 -0.00096512149 -0.00053687834 -0.00082753617 -0.00153095 -2590.5043 0 Loop time of 1.8467 on 1 procs for 538 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 = -2590.50102413 -2590.50430922 -2590.50430922 Force two-norm initial, final = 3.86254 2.11046e-06 Force max component initial, final = 3.68003 1.02685e-06 Final line search alpha, max atom move = 1 1.02685e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 72.55 Neigh | 0.22529 | 0.22529 | 0.22529 | 0.0 | 12.20 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 6.54 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.04 Other | | 0.1599 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 108 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 : 350117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350117 -2590.4945 -2590.4945 23.896983 -61.5284 -12.132222 145.35157 -2590.4945 0 350200 -2590.4945 -2590.4945 -1.5961913 -3.9645896 2.6415072 -3.4654914 -2590.4945 0 350300 -2590.4945 -2590.4945 -0.29808162 -0.44445156 -0.3016154 -0.1481779 -2590.4945 0 350400 -2590.4945 -2590.4945 -0.022701562 0.0093128746 -0.052312692 -0.025104868 -2590.4945 0 350500 -2590.4945 -2590.4945 0.00020526249 -4.8637287e-05 0.0002286684 0.00043575636 -2590.4945 0 350600 -2590.4945 -2590.4945 -1.7446118e-07 -1.9007226e-06 9.4639682e-07 4.3094222e-07 -2590.4945 0 350657 -2590.4945 -2590.4945 -2.2446493e-07 -5.8609116e-07 2.4353836e-07 -3.3084197e-07 -2590.4945 0 Loop time of 1.65841 on 1 procs for 540 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 = -2590.49449529 -2590.49450219 -2590.49450219 Force two-norm initial, final = 0.121452 4.87481e-10 Force max component initial, final = 0.097499 3.9314e-10 Final line search alpha, max atom move = 1 3.9314e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 83.70 Neigh | 0.018494 | 0.018494 | 0.018494 | 0.0 | 1.12 Comm | 0.059414 | 0.059414 | 0.059414 | 0.0 | 3.58 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.016225 | 0.016225 | 0.016225 | 0.0 | 0.98 Other | | 0.176 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62683 ave 62683 max 62683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62683 Ave neighs/atom = 540.371 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350657 -2590.672 -2590.672 -1350.2921 593.92831 -121.81218 -4522.9925 -2590.672 0 350700 -2590.6743 -2590.6743 -130.80355 -247.75629 -122.64213 -22.012225 -2590.6743 0 350800 -2590.6744 -2590.6744 -10.846608 -25.074869 11.256519 -18.721475 -2590.6744 0 350900 -2590.6744 -2590.6744 1.5967042 5.2378622 10.746079 -11.193828 -2590.6744 0 351000 -2590.6744 -2590.6744 0.017978262 0.86868455 0.050108605 -0.86485837 -2590.6744 0 351100 -2590.6744 -2590.6744 -0.20500283 0.037835806 0.36105434 -1.0138986 -2590.6744 0 351200 -2590.6744 -2590.6744 -0.18386212 0.37434607 -0.18225195 -0.74368048 -2590.6744 0 351295 -2590.6744 -2590.6744 0.22260826 0.13557952 0.3582185 0.17402675 -2590.6744 0 Loop time of 1.94186 on 1 procs for 638 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 = -2590.6720022 -2590.6744441 -2590.6744441 Force two-norm initial, final = 3.21256 0.000321838 Force max component initial, final = 3.03394 0.000240273 Final line search alpha, max atom move = 1 0.000240273 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.434 | 1.434 | 1.434 | 0.0 | 73.85 Neigh | 0.22213 | 0.22213 | 0.22213 | 0.0 | 11.44 Comm | 0.074436 | 0.074436 | 0.074436 | 0.0 | 3.83 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.04 Other | | 0.2104 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 81 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 : 351295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351295 -2591.035 -2591.035 -2879.1284 1053.7775 -342.00803 -9349.1547 -2591.035 0 351300 -2591.0416 -2591.0416 -3018.4416 -887.60988 -1366.2603 -6801.4547 -2591.0416 0 351400 -2591.0455 -2591.0455 12.909483 9.8400349 17.199484 11.688931 -2591.0455 0 351500 -2591.0455 -2591.0455 -7.9953113 -16.818546 -0.53708675 -6.6303008 -2591.0455 0 351600 -2591.0455 -2591.0455 2.3108565 1.7184105 2.9510144 2.2631445 -2591.0455 0 351700 -2591.0455 -2591.0455 -0.40617897 -0.45589301 -0.52732301 -0.23532088 -2591.0455 0 351800 -2591.0455 -2591.0455 0.29233374 0.30813339 0.24788412 0.32098369 -2591.0455 0 351900 -2591.0455 -2591.0455 -0.0012465142 0.34433889 0.0047159311 -0.35279436 -2591.0455 0 352000 -2591.0455 -2591.0455 0.00063720338 0.001138177 -0.00027036853 0.0010438017 -2591.0455 0 352100 -2591.0455 -2591.0455 2.3654089e-06 -0.00030502348 0.000191434 0.00012068571 -2591.0455 0 352200 -2591.0455 -2591.0455 -9.5445113e-07 -1.2665739e-06 1.8216989e-06 -3.4184784e-06 -2591.0455 0 352213 -2591.0455 -2591.0455 4.3578488e-07 -5.2714597e-07 -1.7343432e-07 2.0079349e-06 -2591.0455 0 Loop time of 2.96708 on 1 procs for 918 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 = -2591.0350278 -2591.04549394 -2591.04549394 Force two-norm initial, final = 6.62149 1.73506e-09 Force max component initial, final = 6.27085 1.3468e-09 Final line search alpha, max atom move = 1 1.3468e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2346 | 2.2346 | 2.2346 | 0.0 | 75.31 Neigh | 0.20511 | 0.20511 | 0.20511 | 0.0 | 6.91 Comm | 0.21198 | 0.21198 | 0.21198 | 0.0 | 7.14 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.04 Other | | 0.3141 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352213 -2591.5876 -2591.5876 -4416.2042 1323.1223 -568.74932 -14002.985 -2591.5876 0 352300 -2591.6113 -2591.6113 17.010295 -18.427151 24.108427 45.349609 -2591.6113 0 352400 -2591.6116 -2591.6116 -0.61743556 -11.913251 3.2368364 6.824108 -2591.6116 0 352500 -2591.6116 -2591.6116 17.152586 28.412922 5.1382743 17.90656 -2591.6116 0 352600 -2591.6116 -2591.6116 -0.068747031 0.041482909 -0.15427491 -0.093449093 -2591.6116 0 352700 -2591.6116 -2591.6116 -0.02609192 -0.016313572 -0.019554625 -0.042407564 -2591.6116 0 352800 -2591.6116 -2591.6116 -0.013982465 -0.0065184165 0.014807229 -0.050236208 -2591.6116 0 352868 -2591.6116 -2591.6116 -0.0023296851 -0.0030026525 -0.0028722569 -0.0011141459 -2591.6116 0 Loop time of 2.31848 on 1 procs for 655 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 = -2591.58764947 -2591.61161731 -2591.61161731 Force two-norm initial, final = 9.90422 3.90571e-06 Force max component initial, final = 9.39108 2.01327e-06 Final line search alpha, max atom move = 1 2.01327e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5902 | 1.5902 | 1.5902 | 0.0 | 68.59 Neigh | 0.32815 | 0.32815 | 0.32815 | 0.0 | 14.15 Comm | 0.16133 | 0.16133 | 0.16133 | 0.0 | 6.96 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.03 Other | | 0.2378 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 158 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 : 352868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352868 -2592.3355 -2592.3355 -5901.0773 1580.9456 -759.52109 -18524.657 -2592.3355 0 352900 -2592.3744 -2592.3744 171.21139 917.73031 -2444.9862 2040.89 -2592.3744 0 353000 -2592.3781 -2592.3781 -800.68663 -777.15577 -533.30508 -1091.5991 -2592.3781 0 353100 -2592.3783 -2592.3783 -6.0743067 -11.475252 -47.338664 40.590996 -2592.3783 0 353200 -2592.3783 -2592.3783 -26.97399 33.602045 -62.279322 -52.244693 -2592.3783 0 353300 -2592.3783 -2592.3783 0.11238103 -8.0043425 -5.5987302 13.940216 -2592.3783 0 353400 -2592.3783 -2592.3783 -0.37206702 0.28867134 -0.27995545 -1.124917 -2592.3783 0 353449 -2592.3783 -2592.3783 0.18875382 -0.72224473 0.96109464 0.32741155 -2592.3783 0 Loop time of 2.16673 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 = -2592.33548742 -2592.37832748 -2592.37832748 Force two-norm initial, final = 13.0965 0.000928576 Force max component initial, final = 12.421 0.000644263 Final line search alpha, max atom move = 1 0.000644263 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 66.09 Neigh | 0.48761 | 0.48761 | 0.48761 | 0.0 | 22.50 Comm | 0.075782 | 0.075782 | 0.075782 | 0.0 | 3.50 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.03 Other | | 0.1705 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 184 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 : 353449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353449 -2593.2839 -2593.2839 -7325.1922 1885.2597 -990.40247 -22870.434 -2593.2839 0 353500 -2593.3481 -2593.3481 -150.71258 -180.75874 -378.44306 107.06405 -2593.3481 0 353600 -2593.3506 -2593.3506 -7.4977189 360.33141 -293.7286 -89.095967 -2593.3506 0 353700 -2593.3507 -2593.3507 -14.090258 -6.5088316 -16.10456 -19.657383 -2593.3507 0 353800 -2593.3507 -2593.3507 3.6800677 5.5228576 6.5622441 -1.0448987 -2593.3507 0 353900 -2593.3507 -2593.3507 4.4409769 4.3009711 4.3990075 4.6229522 -2593.3507 0 354000 -2593.3507 -2593.3507 -2.8007027 -3.8935156 -4.2867058 -0.22188657 -2593.3507 0 354100 -2593.3507 -2593.3507 0.047767561 0.20248615 -0.13375585 0.074572389 -2593.3507 0 354163 -2593.3507 -2593.3507 -0.00021803978 0.00027824279 -0.00023274148 -0.00069962066 -2593.3507 0 Loop time of 2.37351 on 1 procs for 714 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 = -2593.2839368 -2593.35067253 -2593.35067253 Force two-norm initial, final = 16.1728 5.39371e-06 Force max component initial, final = 15.3306 1.3384e-06 Final line search alpha, max atom move = 1 1.3384e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6185 | 1.6185 | 1.6185 | 0.0 | 68.19 Neigh | 0.37066 | 0.37066 | 0.37066 | 0.0 | 15.62 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 5.58 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.03 Other | | 0.2509 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 190 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 : 354163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354163 -2594.4362 -2594.4362 -8821.7038 1890.0183 -1229.804 -27125.326 -2594.4362 0 354200 -2594.5248 -2594.5248 1142.2313 2397.0428 829.10971 200.54136 -2594.5248 0 354300 -2594.5314 -2594.5314 -350.58381 -28.049899 -355.38193 -668.31959 -2594.5314 0 354400 -2594.5315 -2594.5315 -38.036531 -31.218014 -47.355979 -35.535599 -2594.5315 0 354500 -2594.5315 -2594.5315 -6.3653975 -7.3646164 -4.7072666 -7.0243094 -2594.5315 0 354600 -2594.5315 -2594.5315 -0.4820929 0.023512036 -1.4109558 -0.058834917 -2594.5315 0 354700 -2594.5315 -2594.5315 -0.19655172 -0.048299386 -0.39485664 -0.14649913 -2594.5315 0 354800 -2594.5315 -2594.5315 -0.25502043 -0.65909529 -0.0024737937 -0.10349221 -2594.5315 0 354900 -2594.5315 -2594.5315 -0.81136192 -0.61618723 -1.1643469 -0.65355161 -2594.5315 0 355000 -2594.5315 -2594.5315 -0.067757705 0.08437153 -0.083206081 -0.20443856 -2594.5315 0 355100 -2594.5315 -2594.5315 -0.011267081 -0.016055117 -0.026291461 0.0085453353 -2594.5315 0 355200 -2594.5315 -2594.5315 -0.002324611 -0.004114808 0.0014390732 -0.0042980982 -2594.5315 0 355300 -2594.5315 -2594.5315 -1.2513812e-06 -1.1233736e-06 -1.57428e-06 -1.0564899e-06 -2594.5315 0 355314 -2594.5315 -2594.5315 4.4407789e-08 -3.0109416e-08 1.313104e-07 3.2022382e-08 -2594.5315 0 Loop time of 3.17665 on 1 procs for 1151 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 = -2594.43616478 -2594.53148402 -2594.53148402 Force two-norm initial, final = 19.1652 2.06077e-10 Force max component initial, final = 18.1766 8.79588e-11 Final line search alpha, max atom move = 1 8.79588e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5681 | 2.5681 | 2.5681 | 0.0 | 80.84 Neigh | 0.26334 | 0.26334 | 0.26334 | 0.0 | 8.29 Comm | 0.077171 | 0.077171 | 0.077171 | 0.0 | 2.43 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.04 Other | | 0.2665 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 180 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 : 355314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355314 -2595.7899 -2595.7899 -9900.1375 2082.2376 -1172.9719 -30609.678 -2595.7899 0 355400 -2595.9136 -2595.9136 -1446.9734 -3108.2833 -1123.887 -108.74983 -2595.9136 0 355500 -2595.9151 -2595.9151 27.905377 40.124551 9.1047789 34.486802 -2595.9151 0 355600 -2595.9152 -2595.9152 -0.009285287 -5.0331091 0.16503957 4.8402137 -2595.9152 0 355700 -2595.9152 -2595.9152 -4.9183498 -2.9027361 -9.7423312 -2.109982 -2595.9152 0 355800 -2595.9152 -2595.9152 2.0521242 0.12647688 3.3354898 2.6944059 -2595.9152 0 355900 -2595.9152 -2595.9152 -0.22160029 0.020079761 -0.67012154 -0.014759082 -2595.9152 0 355916 -2595.9152 -2595.9152 -0.11115654 0.32072165 -0.32272837 -0.33146291 -2595.9152 0 Loop time of 2.34707 on 1 procs for 602 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 = -2595.789879 -2595.91522288 -2595.91522288 Force two-norm initial, final = 21.6421 0.000412222 Force max component initial, final = 20.503 0.000222026 Final line search alpha, max atom move = 1 0.000222026 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.717 | 1.717 | 1.717 | 0.0 | 73.16 Neigh | 0.33373 | 0.33373 | 0.33373 | 0.0 | 14.22 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 4.53 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.03 Other | | 0.1891 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 198 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 : 355916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355916 -2597.324 -2597.324 -11044.368 1742.936 -1235.2414 -33640.799 -2597.324 0 356000 -2597.4752 -2597.4752 -375.43754 1648.3446 -845.15579 -1929.5014 -2597.4752 0 356100 -2597.4769 -2597.4769 -5.4967576 25.290968 -41.786351 0.0051101369 -2597.4769 0 356200 -2597.4769 -2597.4769 6.1971636 3.4147925 -42.533397 57.710095 -2597.4769 0 356300 -2597.4769 -2597.4769 0.28142552 0.59739786 0.083551852 0.16332686 -2597.4769 0 356400 -2597.4769 -2597.4769 -0.031888248 0.076564944 -0.14042413 -0.031805556 -2597.4769 0 356500 -2597.4769 -2597.4769 -0.0003579459 -0.0017336027 0.0013604771 -0.00070071218 -2597.4769 0 356600 -2597.4769 -2597.4769 -2.5504719e-05 -7.7946945e-05 -0.00013937292 0.00014080571 -2597.4769 0 356700 -2597.4769 -2597.4769 1.7823064e-07 1.4897585e-06 -1.0671114e-06 1.1204479e-07 -2597.4769 0 356765 -2597.4769 -2597.4769 -7.1932426e-08 -6.5507371e-08 -7.685825e-08 -7.3431656e-08 -2597.4769 0 Loop time of 1.9515 on 1 procs for 849 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 = -2597.32398428 -2597.47693238 -2597.47693238 Force two-norm initial, final = 23.7683 1.29119e-10 Force max component initial, final = 22.523 5.14354e-11 Final line search alpha, max atom move = 1 5.14354e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5188 | 1.5188 | 1.5188 | 0.0 | 77.83 Neigh | 0.17369 | 0.17369 | 0.17369 | 0.0 | 8.90 Comm | 0.086861 | 0.086861 | 0.086861 | 0.0 | 4.45 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.05 Other | | 0.171 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 168 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 : 356765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356765 -2598.9858 -2598.9858 -11619.599 1229.1855 -1118.1877 -34969.794 -2598.9858 0 356800 -2599.1466 -2599.1466 -792.69186 -363.04645 -520.45793 -1494.5712 -2599.1466 0 356900 -2599.1557 -2599.1557 834.01015 1004.4716 1670.719 -173.16016 -2599.1557 0 357000 -2599.1559 -2599.1559 -19.900154 -49.740857 36.013974 -45.97358 -2599.1559 0 357100 -2599.1559 -2599.1559 -3.6454963 14.016074 -28.500374 3.5478114 -2599.1559 0 357200 -2599.1559 -2599.1559 0.38767544 -0.15046179 0.54042635 0.77306176 -2599.1559 0 357300 -2599.1559 -2599.1559 -0.040745849 0.16827176 -0.15095651 -0.13955279 -2599.1559 0 357400 -2599.1559 -2599.1559 0.040073378 0.042486124 0.06486905 0.01286496 -2599.1559 0 357500 -2599.1559 -2599.1559 0.0095710005 0.0093164182 0.0089337454 0.010462838 -2599.1559 0 357600 -2599.1559 -2599.1559 5.2854668e-07 9.6219193e-07 -1.8871402e-07 8.1216214e-07 -2599.1559 0 357690 -2599.1559 -2599.1559 -8.661263e-08 -1.2515909e-07 -1.4861416e-07 1.3935355e-08 -2599.1559 0 Loop time of 2.98116 on 1 procs for 925 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 = -2598.98577563 -2599.15591436 -2599.15591436 Force two-norm initial, final = 24.7214 1.40208e-10 Force max component initial, final = 23.4013 9.94062e-11 Final line search alpha, max atom move = 1 9.94062e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2246 | 2.2246 | 2.2246 | 0.0 | 74.62 Neigh | 0.45297 | 0.45297 | 0.45297 | 0.0 | 15.19 Comm | 0.092828 | 0.092828 | 0.092828 | 0.0 | 3.11 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.03 Other | | 0.2094 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 180 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 : 357690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357690 -2600.6745 -2600.6745 -11653.628 361.85224 -866.82616 -34455.909 -2600.6745 0 357700 -2600.8037 -2600.8037 -14384.056 -27594.46 -7319.6494 -8238.0584 -2600.8037 0 357800 -2600.8407 -2600.8407 104.65822 114.51289 18.181349 181.28041 -2600.8407 0 357900 -2600.8414 -2600.8414 -62.531757 -60.080317 -109.10129 -18.413665 -2600.8414 0 358000 -2600.8415 -2600.8415 -0.11896405 -3.5970622 8.755009 -5.5148389 -2600.8415 0 358100 -2600.8415 -2600.8415 1.6459607 1.9358667 1.6288625 1.3731528 -2600.8415 0 358200 -2600.8415 -2600.8415 0.084850754 -0.18461015 1.0925972 -0.65343479 -2600.8415 0 358300 -2600.8415 -2600.8415 0.00071251596 0.0054095914 0.0045987994 -0.0078708429 -2600.8415 0 358400 -2600.8415 -2600.8415 -6.1933429e-07 6.6447175e-05 -3.7540202e-05 -3.0764975e-05 -2600.8415 0 358499 -2600.8415 -2600.8415 -3.4146687e-07 6.8106867e-08 -6.2197155e-07 -4.7053594e-07 -2600.8415 0 Loop time of 2.92828 on 1 procs for 809 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 = -2600.67450746 -2600.84147372 -2600.84147372 Force two-norm initial, final = 24.3565 6.1762e-10 Force max component initial, final = 23.0457 4.15824e-10 Final line search alpha, max atom move = 1 4.15824e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.048 | 2.048 | 2.048 | 0.0 | 69.94 Neigh | 0.47172 | 0.47172 | 0.47172 | 0.0 | 16.11 Comm | 0.1179 | 0.1179 | 0.1179 | 0.0 | 4.03 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.03 Other | | 0.2895 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 218 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 : 358499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358499 -2602.2242 -2602.2242 -10227.839 -487.99063 72.179715 -30267.706 -2602.2242 0 358500 -2602.2301 -2602.2301 5195.1904 7088.9172 7064.8344 1431.8195 -2602.2301 0 358600 -2602.3549 -2602.3549 -101.71091 -83.702858 3.0424507 -224.47232 -2602.3549 0 358700 -2602.3565 -2602.3565 -13.427236 -33.702805 -5.0736736 -1.5052278 -2602.3565 0 358800 -2602.3565 -2602.3565 -4.8123227 -4.8806559 -4.739738 -4.8165742 -2602.3565 0 358900 -2602.3565 -2602.3565 -0.46454592 -0.57666547 -0.2479337 -0.5690386 -2602.3565 0 359000 -2602.3565 -2602.3565 0.30322525 0.11764048 -0.064186456 0.85622172 -2602.3565 0 359100 -2602.3565 -2602.3565 -0.54712224 -0.66663877 -0.46736872 -0.50735922 -2602.3565 0 359106 -2602.3565 -2602.3565 0.051485304 0.37602246 0.15640842 -0.37797497 -2602.3565 0 Loop time of 2.30633 on 1 procs for 607 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 = -2602.22424776 -2602.35651195 -2602.35651195 Force two-norm initial, final = 21.4344 0.000377496 Force max component initial, final = 20.2346 0.000252705 Final line search alpha, max atom move = 1 0.000252705 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 65.41 Neigh | 0.4666 | 0.4666 | 0.4666 | 0.0 | 20.23 Comm | 0.081035 | 0.081035 | 0.081035 | 0.0 | 3.51 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.2492 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 202 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 : 359106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359106 -2603.4019 -2603.4019 -7663.4823 -1777.0106 1098.4779 -22311.914 -2603.4019 0 359200 -2603.4721 -2603.4721 97.085808 220.8614 -75.741709 146.13774 -2603.4721 0 359300 -2603.4726 -2603.4726 -2.502449 -20.084606 -36.26681 48.844069 -2603.4726 0 359400 -2603.4726 -2603.4726 -4.4953733 1.0362896 7.0945405 -21.61695 -2603.4726 0 359500 -2603.4726 -2603.4726 9.0597371 7.7847475 7.8657611 11.528703 -2603.4726 0 359600 -2603.4726 -2603.4726 3.3316925 8.1686617 1.2278016 0.59861432 -2603.4726 0 359700 -2603.4726 -2603.4726 1.6496559 1.9293626 1.2116319 1.8079732 -2603.4726 0 359800 -2603.4726 -2603.4726 -0.12393892 -0.10457276 0.054525973 -0.32176996 -2603.4726 0 359900 -2603.4726 -2603.4726 0.0021669977 0.031488373 -0.015726864 -0.0092605165 -2603.4726 0 360000 -2603.4726 -2603.4726 6.7437477e-06 8.2432496e-05 -4.690989e-05 -1.5291362e-05 -2603.4726 0 360010 -2603.4726 -2603.4726 1.6923868e-05 -0.00013893262 4.052838e-05 0.00014917585 -2603.4726 0 Loop time of 3.22803 on 1 procs for 904 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 = -2603.40191047 -2603.47264151 -2603.47264151 Force two-norm initial, final = 15.8766 1.52192e-07 Force max component initial, final = 14.9097 9.96924e-08 Final line search alpha, max atom move = 1 9.96924e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2822 | 2.2822 | 2.2822 | 0.0 | 70.70 Neigh | 0.49498 | 0.49498 | 0.49498 | 0.0 | 15.33 Comm | 0.13219 | 0.13219 | 0.13219 | 0.0 | 4.10 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.03 Other | | 0.3175 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 240 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 : 360010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360010 -2603.967 -2603.967 -3726.8578 -3157.8342 2369.149 -10391.888 -2603.967 0 360100 -2603.9816 -2603.9816 -10.831001 48.311969 -294.92627 214.1213 -2603.9816 0 360200 -2603.9817 -2603.9817 -29.025164 -35.397376 -39.231049 -12.447068 -2603.9817 0 360300 -2603.9817 -2603.9817 12.238923 10.875621 -8.6545353 34.495682 -2603.9817 0 360400 -2603.9817 -2603.9817 -4.1968496 -9.9564775 -0.89259246 -1.741479 -2603.9817 0 360500 -2603.9817 -2603.9817 -0.69711362 1.1653902 -1.8124014 -1.4443296 -2603.9817 0 360600 -2603.9817 -2603.9817 0.13781227 1.0035059 -0.4879556 -0.10211351 -2603.9817 0 360700 -2603.9817 -2603.9817 0.49406386 -0.65354772 1.0393109 1.0964284 -2603.9817 0 360800 -2603.9817 -2603.9817 0.025263312 0.079848786 -0.01505018 0.010991331 -2603.9817 0 360900 -2603.9817 -2603.9817 -0.0018043339 -0.0022909379 -0.00068428367 -0.0024377801 -2603.9817 0 361000 -2603.9817 -2603.9817 -3.1011058e-07 -1.1166637e-07 -1.7339764e-06 9.15311e-07 -2603.9817 0 361011 -2603.9817 -2603.9817 -9.7986816e-08 -2.8581376e-07 6.231852e-07 -6.313319e-07 -2603.9817 0 Loop time of 3.41401 on 1 procs for 1001 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 = -2603.9669605 -2603.98170517 -2603.98170517 Force two-norm initial, final = 7.82262 1.58161e-09 Force max component initial, final = 6.94225 4.21771e-10 Final line search alpha, max atom move = 1 4.21771e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.582 | 2.582 | 2.582 | 0.0 | 75.63 Neigh | 0.40015 | 0.40015 | 0.40015 | 0.0 | 11.72 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 3.31 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.03 Other | | 0.3175 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 190 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 : 361011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361011 -2603.8082 -2603.8082 1019.1568 -4429.6494 3786.5646 3700.5551 -2603.8082 0 361100 -2603.8103 -2603.8103 -31.484123 -53.501001 -29.156861 -11.794506 -2603.8103 0 361200 -2603.8103 -2603.8103 -1.7305364 -2.5344547 -2.3855039 -0.27165058 -2603.8103 0 361300 -2603.8103 -2603.8103 -1.2933963 -3.0139058 -3.8846894 3.0184064 -2603.8103 0 361400 -2603.8103 -2603.8103 0.023096364 0.02727346 0.022463097 0.019552537 -2603.8103 0 361500 -2603.8103 -2603.8103 0.0025719602 -0.0005490798 -0.0018690073 0.010133968 -2603.8103 0 361546 -2603.8103 -2603.8103 -0.00014994666 -0.00013931615 -0.00021643698 -9.4086864e-05 -2603.8103 0 Loop time of 1.43014 on 1 procs for 535 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 = -2603.8081523 -2603.81034731 -2603.81034731 Force two-norm initial, final = 4.69999 3.23477e-07 Force max component initial, final = 2.95881 1.44562e-07 Final line search alpha, max atom move = 1 1.44562e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 71.38 Neigh | 0.20632 | 0.20632 | 0.20632 | 0.0 | 14.43 Comm | 0.097365 | 0.097365 | 0.097365 | 0.0 | 6.81 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.04 Other | | 0.1049 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361546 -2603.0292 -2603.0292 5681.2758 -4683.6357 4956.1855 16771.278 -2603.0292 0 361600 -2603.0635 -2603.0635 -405.63871 -366.99678 -241.11659 -608.80275 -2603.0635 0 361700 -2603.0644 -2603.0644 -77.643078 -187.95972 7.8918507 -52.861362 -2603.0644 0 361800 -2603.0645 -2603.0645 14.645126 5.406604 22.590041 15.938732 -2603.0645 0 361900 -2603.0645 -2603.0645 -4.171828 -4.3856019 -3.556393 -4.573489 -2603.0645 0 362000 -2603.0645 -2603.0645 -0.61823814 -0.83542939 -0.82283156 -0.19645348 -2603.0645 0 362100 -2603.0645 -2603.0645 0.033800902 -0.009957341 0.14658415 -0.035224098 -2603.0645 0 362200 -2603.0645 -2603.0645 0.0014313594 0.0025191245 -0.0020056122 0.0037805659 -2603.0645 0 362300 -2603.0645 -2603.0645 -4.875942e-05 -8.4460187e-05 -7.2065926e-06 -5.4611481e-05 -2603.0645 0 362308 -2603.0645 -2603.0645 -1.7011321e-05 -6.0464058e-05 8.1635342e-08 9.3484583e-06 -2603.0645 0 Loop time of 2.29903 on 1 procs for 762 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 = -2603.02916786 -2603.06446889 -2603.06446889 Force two-norm initial, final = 12.7312 4.16329e-08 Force max component initial, final = 11.2029 4.04033e-08 Final line search alpha, max atom move = 1 4.04033e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 76.04 Neigh | 0.24895 | 0.24895 | 0.24895 | 0.0 | 10.83 Comm | 0.09657 | 0.09657 | 0.09657 | 0.0 | 4.20 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.04 Other | | 0.2042 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 130 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 : 362308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362308 -2601.8805 -2601.8805 8642.5055 -5203.2584 5458.8359 25671.939 -2601.8805 0 362400 -2601.9582 -2601.9582 235.52903 -168.92945 48.896781 826.61975 -2601.9582 0 362500 -2601.9586 -2601.9586 7.1986056 56.401895 -95.473853 60.667775 -2601.9586 0 362600 -2601.9586 -2601.9586 -37.590769 -41.99016 -10.084819 -60.697327 -2601.9586 0 362700 -2601.9586 -2601.9586 -4.9487089 7.069181 -3.9853836 -17.929924 -2601.9586 0 362800 -2601.9586 -2601.9586 0.12601705 2.4124867 -2.7874483 0.75301267 -2601.9586 0 362900 -2601.9586 -2601.9586 0.58367395 1.4618178 0.65000872 -0.36080464 -2601.9586 0 363000 -2601.9586 -2601.9586 0.058047117 -0.056205998 0.23302926 -0.0026819113 -2601.9586 0 363100 -2601.9586 -2601.9586 0.00083327199 0.00066978193 0.0007522579 0.0010777761 -2601.9586 0 363200 -2601.9586 -2601.9586 1.718672e-05 1.5857451e-05 1.6324123e-05 1.9378586e-05 -2601.9586 0 363274 -2601.9586 -2601.9586 1.8578708e-08 9.2701961e-08 1.8845977e-07 -2.254256e-07 -2601.9586 0 Loop time of 3.27495 on 1 procs for 966 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 = -2601.88047777 -2601.95861118 -2601.95861118 Force two-norm initial, final = 18.8635 2.20055e-10 Force max component initial, final = 17.1517 1.50598e-10 Final line search alpha, max atom move = 1 1.50598e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4331 | 2.4331 | 2.4331 | 0.0 | 74.29 Neigh | 0.34942 | 0.34942 | 0.34942 | 0.0 | 10.67 Comm | 0.16642 | 0.16642 | 0.16642 | 0.0 | 5.08 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.3248 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 159 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 : 363274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363274 -2600.9853 -2600.9853 7420.0361 1722.2618 -650.42529 21188.272 -2600.9853 0 363300 -2601.0338 -2601.0338 -602.64059 -522.19539 -480.14622 -805.58018 -2601.0338 0 363400 -2601.0382 -2601.0382 -59.110162 -16.723935 -27.46322 -133.14333 -2601.0382 0 363500 -2601.0383 -2601.0383 14.59991 35.267636 -58.044545 66.576639 -2601.0383 0 363600 -2601.0383 -2601.0383 -2.7162855 3.532428 1.8929381 -13.574223 -2601.0383 0 363700 -2601.0383 -2601.0383 0.28307999 0.62232195 0.43459844 -0.20768041 -2601.0383 0 363767 -2601.0383 -2601.0383 -0.20461713 0.18817502 -0.63910282 -0.16292358 -2601.0383 0 Loop time of 1.89459 on 1 procs for 493 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 = -2600.98534071 -2601.03826414 -2601.03826414 Force two-norm initial, final = 15.0453 0.000607576 Force max component initial, final = 14.1603 0.000427245 Final line search alpha, max atom move = 1 0.000427245 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 66.22 Neigh | 0.33831 | 0.33831 | 0.33831 | 0.0 | 17.86 Comm | 0.097526 | 0.097526 | 0.097526 | 0.0 | 5.15 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.03 Other | | 0.2035 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 156 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 : 363767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363767 -2599.6038 -2599.6038 10599.531 -4419.3889 4590.3074 31627.673 -2599.6038 0 363800 -2599.7104 -2599.7104 -569.25218 -777.6666 -520.0998 -409.99013 -2599.7104 0 363900 -2599.7178 -2599.7178 -59.226185 51.659641 -182.31897 -47.019229 -2599.7178 0 364000 -2599.718 -2599.718 -69.017488 -110.79251 -0.045003761 -96.214953 -2599.718 0 364100 -2599.718 -2599.718 3.0691447 8.1577502 1.1020057 -0.052321927 -2599.718 0 364200 -2599.718 -2599.718 0.033023127 -0.14856188 0.05730208 0.19032918 -2599.718 0 364300 -2599.718 -2599.718 -0.044096195 -0.025164168 -0.061723232 -0.045401185 -2599.718 0 364400 -2599.718 -2599.718 -0.0052603175 -0.003388981 -0.0086870312 -0.0037049403 -2599.718 0 364424 -2599.718 -2599.718 -0.0016425577 -0.0022276524 0.00080147188 -0.0035014926 -2599.718 0 Loop time of 2.30608 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 = -2599.60383897 -2599.71802271 -2599.71802271 Force two-norm initial, final = 22.7921 2.91189e-06 Force max component initial, final = 21.1425 2.34054e-06 Final line search alpha, max atom move = 1 2.34054e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 66.93 Neigh | 0.47016 | 0.47016 | 0.47016 | 0.0 | 20.39 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 4.72 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.03 Other | | 0.1825 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 166 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 : 364424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364424 -2598.3483 -2598.3483 10551.868 -3817.963 4171.3056 31302.262 -2598.3483 0 364500 -2598.4536 -2598.4536 -1217.2184 -1135.3912 -470.91045 -2045.3537 -2598.4536 0 364600 -2598.4558 -2598.4558 9.1993741 30.925747 25.818518 -29.146142 -2598.4558 0 364700 -2598.4558 -2598.4558 39.712293 -13.209767 -2.5905342 134.93718 -2598.4558 0 364800 -2598.4558 -2598.4558 7.948799 13.789828 4.5610749 5.4954937 -2598.4558 0 364900 -2598.4558 -2598.4558 -0.17737633 -1.7502929 0.30184309 0.91632086 -2598.4558 0 365000 -2598.4558 -2598.4558 -0.0022239182 0.00054833814 -0.0034091369 -0.0038109558 -2598.4558 0 365065 -2598.4558 -2598.4558 0.00020737195 -0.00053076947 0.0021199062 -0.00096702087 -2598.4558 0 Loop time of 2.21343 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 = -2598.34826747 -2598.45577555 -2598.45577555 Force two-norm initial, final = 22.4248 1.60622e-06 Force max component initial, final = 20.9327 1.4181e-06 Final line search alpha, max atom move = 1 1.4181e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5325 | 1.5325 | 1.5325 | 0.0 | 69.24 Neigh | 0.31564 | 0.31564 | 0.31564 | 0.0 | 14.26 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 5.39 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.03 Other | | 0.2452 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 148 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 : 365065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365065 -2597.247 -2597.247 9193.2582 -3650.2326 3523.4975 27706.51 -2597.247 0 365100 -2597.3278 -2597.3278 -251.1504 215.41016 232.9869 -1201.8483 -2597.3278 0 365200 -2597.3326 -2597.3326 80.955639 -3.5714731 89.628439 156.80995 -2597.3326 0 365300 -2597.3327 -2597.3327 -29.701184 -89.868297 -20.20525 20.969995 -2597.3327 0 365400 -2597.3327 -2597.3327 -23.424174 -46.746239 -31.12153 7.5952453 -2597.3327 0 365500 -2597.3327 -2597.3327 9.6327668 9.5372683 10.615957 8.7450746 -2597.3327 0 365600 -2597.3327 -2597.3327 0.17689319 0.67674406 -2.0445502 1.8984857 -2597.3327 0 365700 -2597.3327 -2597.3327 -0.0090483679 -0.022148609 0.020629608 -0.025626102 -2597.3327 0 365800 -2597.3327 -2597.3327 4.7094039e-06 0.00013622957 -0.00018973001 6.7628644e-05 -2597.3327 0 365900 -2597.3327 -2597.3327 3.5570994e-07 6.4349558e-07 1.0228896e-06 -5.992554e-07 -2597.3327 0 365927 -2597.3327 -2597.3327 -4.6659719e-09 2.3212435e-08 -1.1964891e-07 8.2438557e-08 -2597.3327 0 Loop time of 3.04146 on 1 procs for 862 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 = -2597.24701542 -2597.33267465 -2597.33267465 Force two-norm initial, final = 19.8697 1.14566e-10 Force max component initial, final = 18.5352 8.00668e-11 Final line search alpha, max atom move = 1 8.00668e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1849 | 2.1849 | 2.1849 | 0.0 | 71.84 Neigh | 0.40572 | 0.40572 | 0.40572 | 0.0 | 13.34 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 4.88 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.03 Other | | 0.3013 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 180 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 : 365927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365927 -2596.3298 -2596.3298 7831.3109 -2837.4462 2919.4769 23411.902 -2596.3298 0 366000 -2596.3904 -2596.3904 -221.58199 -270.65739 -245.96079 -148.12779 -2596.3904 0 366100 -2596.391 -2596.391 -11.101657 10.86694 7.3737682 -51.545678 -2596.391 0 366200 -2596.391 -2596.391 -0.97449119 0.24569913 3.4792211 -6.6483938 -2596.391 0 366300 -2596.391 -2596.391 -0.79701626 -0.89563083 2.4950885 -3.9905064 -2596.391 0 366400 -2596.391 -2596.391 -0.19376001 -0.54086466 0.029446203 -0.069861571 -2596.391 0 366455 -2596.391 -2596.391 -0.20128353 -0.20937701 -0.16677584 -0.22769773 -2596.391 0 Loop time of 1.87905 on 1 procs for 528 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 = -2596.32976099 -2596.39099151 -2596.39099151 Force two-norm initial, final = 16.7536 0.000411048 Force max component initial, final = 15.6675 0.000152376 Final line search alpha, max atom move = 1 0.000152376 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1638 | 1.1638 | 1.1638 | 0.0 | 61.93 Neigh | 0.37407 | 0.37407 | 0.37407 | 0.0 | 19.91 Comm | 0.14201 | 0.14201 | 0.14201 | 0.0 | 7.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.03 Other | | 0.1985 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 151 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 : 366455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366455 -2595.6114 -2595.6114 6070.2006 -2411.146 2211.4654 18410.283 -2595.6114 0 366500 -2595.6482 -2595.6482 -329.66778 502.15982 -1084.5222 -406.64098 -2595.6482 0 366600 -2595.6496 -2595.6496 281.56221 769.89566 -183.20451 257.9955 -2595.6496 0 366700 -2595.6497 -2595.6497 4.2709381 17.847164 3.9584525 -8.9928018 -2595.6497 0 366800 -2595.6497 -2595.6497 4.6260107 -3.8220735 17.903555 -0.20344934 -2595.6497 0 366900 -2595.6497 -2595.6497 0.37804227 -0.2589726 0.48815119 0.90494823 -2595.6497 0 367000 -2595.6497 -2595.6497 0.15710434 -0.059433726 -0.040208278 0.57095502 -2595.6497 0 367100 -2595.6497 -2595.6497 -0.074666968 -0.15070911 -0.048924762 -0.024367034 -2595.6497 0 367200 -2595.6497 -2595.6497 -0.067646951 -0.026639353 -0.089501381 -0.086800118 -2595.6497 0 367300 -2595.6497 -2595.6497 -0.004597662 -0.0072676941 0.0037442595 -0.010269551 -2595.6497 0 367395 -2595.6497 -2595.6497 -5.4279135e-05 -7.0544598e-05 -7.5895257e-05 -1.639755e-05 -2595.6497 0 Loop time of 3.23552 on 1 procs for 940 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 = -2595.61142227 -2595.64965517 -2595.64965517 Force two-norm initial, final = 13.1775 1.05845e-07 Force max component initial, final = 12.3241 5.08161e-08 Final line search alpha, max atom move = 1 5.08161e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4298 | 2.4298 | 2.4298 | 0.0 | 75.10 Neigh | 0.4303 | 0.4303 | 0.4303 | 0.0 | 13.30 Comm | 0.066856 | 0.066856 | 0.066856 | 0.0 | 2.07 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.03 Other | | 0.3073 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 185 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 : 367395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367395 -2595.0956 -2595.0956 4346.2326 -1868.7082 1600.2319 13307.174 -2595.0956 0 367400 -2595.1081 -2595.1081 -7949.158 -8370.6789 -5377.6294 -10099.166 -2595.1081 0 367500 -2595.1155 -2595.1155 13.380176 -21.389996 7.6949589 53.835564 -2595.1155 0 367600 -2595.1156 -2595.1156 7.9598312 11.109576 5.8592346 6.9106828 -2595.1156 0 367700 -2595.1156 -2595.1156 1.3462133 7.8243744 -1.6521011 -2.1336334 -2595.1156 0 367800 -2595.1156 -2595.1156 -0.10242552 -0.059773831 -0.021714335 -0.22578839 -2595.1156 0 367900 -2595.1156 -2595.1156 6.8861046e-05 0.0035174938 -0.0038910717 0.00058016105 -2595.1156 0 368000 -2595.1156 -2595.1156 -5.8773581e-05 -4.3086265e-05 -6.5980802e-05 -6.7253675e-05 -2595.1156 0 368067 -2595.1156 -2595.1156 -2.0856476e-08 5.9514612e-07 -1.9060403e-07 -4.6711152e-07 -2595.1156 0 Loop time of 2.45285 on 1 procs for 672 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 = -2595.09555922 -2595.11556024 -2595.11556024 Force two-norm initial, final = 9.52601 5.76593e-10 Force max component initial, final = 8.91011 3.98573e-10 Final line search alpha, max atom move = 1 3.98573e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7027 | 1.7027 | 1.7027 | 0.0 | 69.42 Neigh | 0.38559 | 0.38559 | 0.38559 | 0.0 | 15.72 Comm | 0.08303 | 0.08303 | 0.08303 | 0.0 | 3.39 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.03 Other | | 0.2806 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 155 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 : 368067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368067 -2594.7845 -2594.7845 2806.2198 -896.80015 976.3635 8339.096 -2594.7845 0 368100 -2594.7915 -2594.7915 -230.96091 -386.80853 -58.239674 -247.83451 -2594.7915 0 368200 -2594.7921 -2594.7921 37.196646 60.198441 47.272296 4.1192009 -2594.7921 0 368300 -2594.7921 -2594.7921 7.6288884 9.2614144 -6.2975627 19.922813 -2594.7921 0 368400 -2594.7921 -2594.7921 5.0225365 6.2721038 8.6846589 0.11084676 -2594.7921 0 368500 -2594.7921 -2594.7921 0.49230914 1.1069102 -0.29852215 0.66853939 -2594.7921 0 368600 -2594.7921 -2594.7921 0.70110032 -0.075462538 0.85807531 1.3206882 -2594.7921 0 368700 -2594.7921 -2594.7921 -0.5757045 -0.61619547 -0.018161813 -1.0927562 -2594.7921 0 368800 -2594.7921 -2594.7921 -0.441773 -0.45843855 -0.5251272 -0.34175325 -2594.7921 0 368900 -2594.7921 -2594.7921 0.0014252058 0.0013542612 0.0017190784 0.0012022777 -2594.7921 0 369000 -2594.7921 -2594.7921 -1.4731099e-05 -5.0139203e-06 -1.3322639e-05 -2.5856737e-05 -2594.7921 0 369042 -2594.7921 -2594.7921 -1.6624372e-06 -1.0412264e-06 -2.1343344e-06 -1.8117509e-06 -2594.7921 0 Loop time of 3.2647 on 1 procs for 975 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 = -2594.78450914 -2594.79208768 -2594.79208768 Force two-norm initial, final = 5.9268 2.81196e-09 Force max component initial, final = 5.5846 1.42949e-09 Final line search alpha, max atom move = 1 1.42949e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5082 | 2.5082 | 2.5082 | 0.0 | 76.83 Neigh | 0.30196 | 0.30196 | 0.30196 | 0.0 | 9.25 Comm | 0.081966 | 0.081966 | 0.081966 | 0.0 | 2.51 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.03 Other | | 0.3713 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 148 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 : 369042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369042 -2594.6777 -2594.6777 948.21153 -384.80261 393.12219 2836.315 -2594.6777 0 369100 -2594.6785 -2594.6785 -122.28806 -35.39826 -214.5302 -116.93571 -2594.6785 0 369200 -2594.6786 -2594.6786 2.4550536 3.0299356 1.4900153 2.8452099 -2594.6786 0 369300 -2594.6786 -2594.6786 -0.35263918 -0.093517061 -0.030265509 -0.93413497 -2594.6786 0 369400 -2594.6786 -2594.6786 0.00077967877 0.026203234 0.13374458 -0.15760877 -2594.6786 0 369500 -2594.6786 -2594.6786 -0.00075915894 -0.00042395323 -0.0044653183 0.0026117947 -2594.6786 0 369600 -2594.6786 -2594.6786 3.4493801e-05 -0.00023241569 0.00082867966 -0.00049278258 -2594.6786 0 369690 -2594.6786 -2594.6786 -2.9916529e-06 -4.7451649e-06 -3.0222842e-06 -1.2075096e-06 -2594.6786 0 Loop time of 2.20363 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 = -2594.67765154 -2594.67858919 -2594.67858919 Force two-norm initial, final = 2.03252 3.99741e-09 Force max component initial, final = 1.89967 3.17829e-09 Final line search alpha, max atom move = 1 3.17829e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 72.08 Neigh | 0.27317 | 0.27317 | 0.27317 | 0.0 | 12.40 Comm | 0.11714 | 0.11714 | 0.11714 | 0.0 | 5.32 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.03 Other | | 0.224 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369690 -2594.7736 -2594.7736 -898.56581 225.05106 -393.62323 -2527.1253 -2594.7736 0 369700 -2594.7741 -2594.7741 -200.40406 213.4993 -828.93561 14.224144 -2594.7741 0 369800 -2594.7743 -2594.7743 36.407841 37.935112 16.012698 55.275712 -2594.7743 0 369900 -2594.7743 -2594.7743 -2.3894738 3.247271 -2.1883914 -8.2273009 -2594.7743 0 370000 -2594.7743 -2594.7743 -0.070459457 -0.1973912 -0.11846524 0.10447807 -2594.7743 0 370100 -2594.7743 -2594.7743 -0.03118691 -0.031467272 -0.069743002 0.0076495441 -2594.7743 0 370200 -2594.7743 -2594.7743 -0.00023426533 -0.00026619113 -0.00034214788 -9.4456986e-05 -2594.7743 0 370277 -2594.7743 -2594.7743 3.0301475e-06 2.6358478e-06 3.6262462e-06 2.8283485e-06 -2594.7743 0 Loop time of 2.05368 on 1 procs for 587 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 = -2594.77362711 -2594.7742858 -2594.7742858 Force two-norm initial, final = 1.7912 4.73683e-09 Force max component initial, final = 1.69265 2.42875e-09 Final line search alpha, max atom move = 1 2.42875e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 73.31 Neigh | 0.20554 | 0.20554 | 0.20554 | 0.0 | 10.01 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 4.89 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.03 Other | | 0.2412 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370277 -2595.0732 -2595.0732 -2417.6435 1062.2406 -864.4716 -7450.6995 -2595.0732 0 370300 -2595.0787 -2595.0787 -14.535138 22.528602 -364.12734 297.99332 -2595.0787 0 370400 -2595.0795 -2595.0795 78.27116 267.61321 -62.58272 29.782988 -2595.0795 0 370500 -2595.0795 -2595.0795 -2.6734695 -4.2719561 -2.4607776 -1.2876747 -2595.0795 0 370600 -2595.0795 -2595.0795 -2.017524 -1.8458718 -2.4306382 -1.776062 -2595.0795 0 370700 -2595.0795 -2595.0795 0.44050951 0.41809945 -0.059005962 0.96243504 -2595.0795 0 370800 -2595.0795 -2595.0795 0.4855709 0.84964265 0.33305599 0.27401404 -2595.0795 0 370900 -2595.0795 -2595.0795 0.072046853 0.033147704 0.078423392 0.10456946 -2595.0795 0 371000 -2595.0795 -2595.0795 -0.056017732 -0.072606381 -0.047876197 -0.047570618 -2595.0795 0 371017 -2595.0795 -2595.0795 0.033745766 -0.024646449 -0.098094591 0.22397834 -2595.0795 0 Loop time of 2.58761 on 1 procs for 740 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 = -2595.07316684 -2595.07953326 -2595.07953326 Force two-norm initial, final = 5.31481 0.000165013 Force max component initial, final = 4.99024 0.000150014 Final line search alpha, max atom move = 1 0.000150014 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0619 | 2.0619 | 2.0619 | 0.0 | 79.68 Neigh | 0.26183 | 0.26183 | 0.26183 | 0.0 | 10.12 Comm | 0.052449 | 0.052449 | 0.052449 | 0.0 | 2.03 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.03 Other | | 0.2103 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 Neighbor list builds = 138 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 : 371017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371017 -2595.5767 -2595.5767 -3883.5819 1627.2155 -1379.3182 -11898.643 -2595.5767 0 371100 -2595.5941 -2595.5941 -176.45476 -94.047952 -257.96738 -177.34894 -2595.5941 0 371200 -2595.5942 -2595.5942 2.6462069 -12.851742 -6.0534625 26.843825 -2595.5942 0 371300 -2595.5942 -2595.5942 -2.2075248 -11.839905 -3.0964989 8.3138299 -2595.5942 0 371400 -2595.5942 -2595.5942 0.10075027 0.82756122 -1.1422718 0.61696138 -2595.5942 0 371500 -2595.5942 -2595.5942 0.49533873 1.1468266 -1.7535624 2.0927519 -2595.5942 0 371550 -2595.5942 -2595.5942 0.071556218 0.056866733 0.071783211 0.086018711 -2595.5942 0 Loop time of 1.24149 on 1 procs for 533 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 = -2595.57670197 -2595.59424819 -2595.59424819 Force two-norm initial, final = 8.51181 0.000107521 Force max component initial, final = 7.96851 5.7607e-05 Final line search alpha, max atom move = 1 5.7607e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86125 | 0.86125 | 0.86125 | 0.0 | 69.37 Neigh | 0.22307 | 0.22307 | 0.22307 | 0.0 | 17.97 Comm | 0.052535 | 0.052535 | 0.052535 | 0.0 | 4.23 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.1038 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371550 -2596.2821 -2596.2821 -5463.3045 1996.5678 -1969.9086 -16416.573 -2596.2821 0 371600 -2596.3147 -2596.3147 -649.54808 -630.3445 119.46185 -1437.7616 -2596.3147 0 371700 -2596.3162 -2596.3162 -21.347348 -40.410731 7.1564542 -30.787768 -2596.3162 0 371800 -2596.3162 -2596.3162 -2.2236916 -26.236967 3.56238 16.003513 -2596.3162 0 371900 -2596.3162 -2596.3162 4.3440569 -2.1672878 6.9601186 8.23934 -2596.3162 0 372000 -2596.3162 -2596.3162 0.063291426 -0.098888279 0.03444833 0.25431423 -2596.3162 0 372100 -2596.3162 -2596.3162 -0.12643781 0.083739798 -0.022167536 -0.44088569 -2596.3162 0 372111 -2596.3162 -2596.3162 0.0053384684 0.022657966 0.018702129 -0.02534469 -2596.3162 0 Loop time of 1.73786 on 1 procs for 561 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 = -2596.2821426 -2596.31618502 -2596.31618502 Force two-norm initial, final = 11.7301 5.80572e-05 Force max component initial, final = 10.9923 1.69706e-05 Final line search alpha, max atom move = 1 1.69706e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 71.37 Neigh | 0.29433 | 0.29433 | 0.29433 | 0.0 | 16.94 Comm | 0.051879 | 0.051879 | 0.051879 | 0.0 | 2.99 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.1506 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 184 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 : 372111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372111 -2597.1861 -2597.1861 -6718.1826 2564.8751 -2375.4837 -20343.939 -2597.1861 0 372200 -2597.2397 -2597.2397 -438.87875 -40.402909 -931.87469 -344.35865 -2597.2397 0 372300 -2597.2401 -2597.2401 -85.853004 -132.35497 -172.64004 47.435999 -2597.2401 0 372400 -2597.2401 -2597.2401 -25.382584 12.042005 -84.198802 -3.9909563 -2597.2401 0 372500 -2597.2401 -2597.2401 -0.10005902 -3.7004896 2.6755359 0.7247767 -2597.2401 0 372600 -2597.2401 -2597.2401 -1.0303879 -0.24023249 -2.2407804 -0.61015079 -2597.2401 0 372700 -2597.2401 -2597.2401 -0.17253343 0.31902159 0.0095623951 -0.84618427 -2597.2401 0 372800 -2597.2401 -2597.2401 0.11801761 0.23808246 0.077063112 0.03890724 -2597.2401 0 372839 -2597.2401 -2597.2401 -0.0049291413 -0.22764581 0.045291775 0.16756662 -2597.2401 0 Loop time of 2.46556 on 1 procs for 728 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 = -2597.18607758 -2597.24009127 -2597.24009127 Force two-norm initial, final = 14.5551 0.000204851 Force max component initial, final = 13.6188 0.000152341 Final line search alpha, max atom move = 1 0.000152341 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7455 | 1.7455 | 1.7455 | 0.0 | 70.79 Neigh | 0.394 | 0.394 | 0.394 | 0.0 | 15.98 Comm | 0.095677 | 0.095677 | 0.095677 | 0.0 | 3.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.04 Other | | 0.2293 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62707 ave 62707 max 62707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62707 Ave neighs/atom = 540.578 Neighbor list builds = 210 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 : 372839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372839 -2598.2724 -2598.2724 -7819.0313 3155.0257 -2783.3466 -23828.773 -2598.2724 0 372900 -2598.346 -2598.346 307.04023 -1481.4116 1308.4153 1094.117 -2598.346 0 373000 -2598.348 -2598.348 80.849441 85.436617 14.383305 142.7284 -2598.348 0 373100 -2598.348 -2598.348 -107.39786 -86.840786 -155.73349 -79.619308 -2598.348 0 373200 -2598.348 -2598.348 -1.359898 -3.6248516 -2.1238318 1.6689895 -2598.348 0 373300 -2598.348 -2598.348 0.92625731 1.0838947 1.3357134 0.35916384 -2598.348 0 373400 -2598.348 -2598.348 -0.052106717 0.066708043 -0.10828197 -0.11474622 -2598.348 0 373496 -2598.348 -2598.348 -0.0796677 -0.062917405 -0.0050731993 -0.1710125 -2598.348 0 Loop time of 1.85542 on 1 procs for 657 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 = -2598.27242199 -2598.3480328 -2598.3480328 Force two-norm initial, final = 17.0666 0.000123652 Force max component initial, final = 15.947 0.000114451 Final line search alpha, max atom move = 1 0.000114451 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2984 | 1.2984 | 1.2984 | 0.0 | 69.98 Neigh | 0.28057 | 0.28057 | 0.28057 | 0.0 | 15.12 Comm | 0.088033 | 0.088033 | 0.088033 | 0.0 | 4.74 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.1874 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 164 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 : 373496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373496 -2599.5054 -2599.5054 -8915.4321 3347.7706 -3478.8196 -26615.247 -2599.5054 0 373500 -2599.5617 -2599.5617 7047.3661 10213.252 20313.2 -9384.354 -2599.5617 0 373600 -2599.6003 -2599.6003 444.06196 -200.53049 -185.64078 1718.3571 -2599.6003 0 373700 -2599.6006 -2599.6006 -77.035092 -51.641059 -128.40704 -51.057182 -2599.6006 0 373800 -2599.6006 -2599.6006 -9.3037936 -15.67359 -11.042267 -1.1955246 -2599.6006 0 373900 -2599.6006 -2599.6006 20.673421 29.179782 21.057723 11.782758 -2599.6006 0 374000 -2599.6006 -2599.6006 0.0045800993 0.0074700068 0.023198642 -0.016928351 -2599.6006 0 374100 -2599.6006 -2599.6006 0.00019356895 0.0010198923 -0.0008322762 0.00039309077 -2599.6006 0 374130 -2599.6006 -2599.6006 9.1413475e-05 -0.00021010478 0.00086627091 -0.00038192571 -2599.6006 0 Loop time of 1.7287 on 1 procs for 634 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 = -2599.50542092 -2599.60063547 -2599.60063547 Force two-norm initial, final = 19.0704 7.0332e-07 Force max component initial, final = 17.8059 5.79361e-07 Final line search alpha, max atom move = 1 5.79361e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1632 | 1.1632 | 1.1632 | 0.0 | 67.29 Neigh | 0.34028 | 0.34028 | 0.34028 | 0.0 | 19.68 Comm | 0.059597 | 0.059597 | 0.059597 | 0.0 | 3.45 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.05 Other | | 0.1647 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62731 ave 62731 max 62731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62731 Ave neighs/atom = 540.784 Neighbor list builds = 192 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 : 374130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374130 -2600.8187 -2600.8187 -9299.1222 3518.334 -3911.7584 -27503.942 -2600.8187 0 374200 -2600.9208 -2600.9208 -918.42531 1989.6172 -4547.7238 -197.16935 -2600.9208 0 374300 -2600.9221 -2600.9221 -38.680865 2.2341868 -96.95477 -21.322011 -2600.9221 0 374400 -2600.9221 -2600.9221 -15.129982 1.4067642 -29.115214 -17.681497 -2600.9221 0 374500 -2600.9221 -2600.9221 6.0476498 6.8670958 4.6890685 6.5867853 -2600.9221 0 374600 -2600.9221 -2600.9221 -1.3602182 2.8984225 -4.3004808 -2.6785962 -2600.9221 0 374700 -2600.9221 -2600.9221 0.57601574 0.59212493 1.2461423 -0.11022001 -2600.9221 0 374799 -2600.9221 -2600.9221 0.029448518 -0.0037533664 0.089977815 0.0021211055 -2600.9221 0 Loop time of 2.44973 on 1 procs for 669 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 = -2600.81866206 -2600.92213902 -2600.92213902 Force two-norm initial, final = 19.7534 6.42036e-05 Force max component initial, final = 18.3936 6.01552e-05 Final line search alpha, max atom move = 1 6.01552e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7954 | 1.7954 | 1.7954 | 0.0 | 73.29 Neigh | 0.30682 | 0.30682 | 0.30682 | 0.0 | 12.52 Comm | 0.092096 | 0.092096 | 0.092096 | 0.0 | 3.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.029181 | 0.029181 | 0.029181 | 0.0 | 1.19 Other | | 0.2261 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 142 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 : 374799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374799 -2602.0861 -2602.0861 -8691.5824 3686.4201 -4020.3712 -25740.796 -2602.0861 0 374800 -2602.0905 -2602.0905 4624.1292 7485.8054 4715.0883 1671.4938 -2602.0905 0 374900 -2602.178 -2602.178 170.4864 437.44818 -422.75787 496.76887 -2602.178 0 375000 -2602.1784 -2602.1784 -11.018237 9.0220134 -53.163981 11.087255 -2602.1784 0 375100 -2602.1784 -2602.1784 -27.573351 -80.755964 -57.511052 55.546964 -2602.1784 0 375200 -2602.1784 -2602.1784 -7.3857497 -7.2084104 -0.70138851 -14.24745 -2602.1784 0 375300 -2602.1784 -2602.1784 10.553828 5.0608792 13.904074 12.696532 -2602.1784 0 375400 -2602.1784 -2602.1784 1.3667285 1.5552647 2.274573 0.27034785 -2602.1784 0 375484 -2602.1784 -2602.1784 0.49846207 0.038902133 0.67348122 0.78300286 -2602.1784 0 Loop time of 2.5376 on 1 procs for 685 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 = -2602.08605337 -2602.17844988 -2602.17844988 Force two-norm initial, final = 18.5759 0.000825367 Force max component initial, final = 17.2079 0.000523479 Final line search alpha, max atom move = 1 0.000523479 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7505 | 1.7505 | 1.7505 | 0.0 | 68.98 Neigh | 0.44255 | 0.44255 | 0.44255 | 0.0 | 17.44 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 4.84 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.03 Other | | 0.2206 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 214 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 : 375484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375484 -2603.117 -2603.117 -7141.1125 3409.5018 -3998.3609 -20834.478 -2603.117 0 375500 -2603.1676 -2603.1676 -2475.455 -2182.1478 -5343.8124 99.595348 -2603.1676 0 375600 -2603.1761 -2603.1761 95.46181 -284.59302 160.00718 410.97127 -2603.1761 0 375700 -2603.1763 -2603.1763 -129.51557 -149.18274 -82.498408 -156.86557 -2603.1763 0 375800 -2603.1763 -2603.1763 12.254103 15.575893 20.408795 0.7776221 -2603.1763 0 375900 -2603.1763 -2603.1763 0.37080614 -0.56275585 0.82641668 0.84875758 -2603.1763 0 376000 -2603.1763 -2603.1763 0.0019588753 0.0094110243 0.021217785 -0.024752183 -2603.1763 0 376100 -2603.1763 -2603.1763 0.0010179412 -0.0036927422 -0.0044315142 0.01117808 -2603.1763 0 376200 -2603.1763 -2603.1763 -3.3809054e-05 -7.2513657e-05 2.3109507e-06 -3.1224456e-05 -2603.1763 0 376257 -2603.1763 -2603.1763 2.9614208e-07 1.9968497e-07 2.6599933e-07 4.2274192e-07 -2603.1763 0 Loop time of 1.76092 on 1 procs for 773 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 = -2603.11703857 -2603.17626309 -2603.17626309 Force two-norm initial, final = 15.1429 3.70549e-10 Force max component initial, final = 13.9232 2.82527e-10 Final line search alpha, max atom move = 1 2.82527e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2535 | 1.2535 | 1.2535 | 0.0 | 71.18 Neigh | 0.27764 | 0.27764 | 0.27764 | 0.0 | 15.77 Comm | 0.058911 | 0.058911 | 0.058911 | 0.0 | 3.35 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.05 Other | | 0.1698 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 187 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 : 376257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376257 -2603.6724 -2603.6724 -3662.9651 3171.7594 -3357.258 -10803.397 -2603.6724 0 376300 -2603.6879 -2603.6879 1010.3737 825.08233 761.26232 1444.7765 -2603.6879 0 376400 -2603.6886 -2603.6886 31.265258 13.883697 43.948112 35.963964 -2603.6886 0 376500 -2603.6886 -2603.6886 -23.32479 -59.231801 -31.59792 20.855352 -2603.6886 0 376600 -2603.6886 -2603.6886 -1.6117793 0.74170746 0.74109297 -6.3181382 -2603.6886 0 376700 -2603.6886 -2603.6886 -0.049798809 -0.038629006 -0.12054275 0.0097753283 -2603.6886 0 376800 -2603.6886 -2603.6886 0.0054095732 0.0064976228 0.0021671358 0.0075639608 -2603.6886 0 376900 -2603.6886 -2603.6886 -0.001564296 0.0043007706 -0.0031790446 -0.0058146139 -2603.6886 0 377000 -2603.6886 -2603.6886 1.4967412e-05 -4.040997e-06 5.9701655e-06 4.2973069e-05 -2603.6886 0 377048 -2603.6886 -2603.6886 -7.9214436e-07 -7.4228053e-07 -1.6611022e-06 2.694965e-08 -2603.6886 0 Loop time of 2.28179 on 1 procs for 791 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 = -2603.67240356 -2603.68858413 -2603.68858413 Force two-norm initial, final = 8.25483 1.22163e-09 Force max component initial, final = 7.2177 1.10972e-09 Final line search alpha, max atom move = 1 1.10972e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6424 | 1.6424 | 1.6424 | 0.0 | 71.98 Neigh | 0.30537 | 0.30537 | 0.30537 | 0.0 | 13.38 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 4.46 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.04 Other | | 0.2311 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 377048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377048 -2603.5481 -2603.5481 1180.8731 2678.7954 -2082.2284 2946.0522 -2603.5481 0 377100 -2603.5492 -2603.5492 -180.35151 -375.00172 29.925536 -195.97835 -2603.5492 0 377200 -2603.5492 -2603.5492 -6.513742 -5.1500362 -9.752281 -4.6389089 -2603.5492 0 377300 -2603.5492 -2603.5492 1.5836618 -1.253589 4.164681 1.8398933 -2603.5492 0 377400 -2603.5492 -2603.5492 1.0335892 -3.4176207 5.3245598 1.1938284 -2603.5492 0 377500 -2603.5492 -2603.5492 -0.21199788 -0.20302726 -0.14158803 -0.29137837 -2603.5492 0 377600 -2603.5492 -2603.5492 -0.00064046919 -0.00073363871 -0.00089477961 -0.00029298924 -2603.5492 0 377700 -2603.5492 -2603.5492 -4.0623113e-06 -0.00018041054 0.00029304955 -0.00012482594 -2603.5492 0 377757 -2603.5492 -2603.5492 -2.1246526e-06 -2.9546661e-06 -9.4250335e-07 -2.4767885e-06 -2603.5492 0 Loop time of 1.41796 on 1 procs for 709 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 = -2603.5481074 -2603.54924003 -2603.54924003 Force two-norm initial, final = 3.07516 3.61231e-09 Force max component initial, final = 1.96798 1.97372e-09 Final line search alpha, max atom move = 1 1.97372e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 79.70 Neigh | 0.10439 | 0.10439 | 0.10439 | 0.0 | 7.36 Comm | 0.049635 | 0.049635 | 0.049635 | 0.0 | 3.50 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.1327 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377757 -2602.7116 -2602.7116 6184.0618 1568.2402 -733.30946 17717.255 -2602.7116 0 377800 -2602.749 -2602.749 295.92323 85.033351 405.4972 397.23913 -2602.749 0 377900 -2602.7503 -2602.7503 -106.16139 -147.33465 -23.692523 -147.45701 -2602.7503 0 378000 -2602.7503 -2602.7503 -7.4717935 37.499495 -45.194146 -14.72073 -2602.7503 0 378100 -2602.7503 -2602.7503 -0.11800881 0.39898547 0.4860467 -1.2390586 -2602.7503 0 378167 -2602.7503 -2602.7503 -0.42794744 -0.5237583 -0.34341795 -0.41666609 -2602.7503 0 Loop time of 1.04088 on 1 procs for 410 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 = -2602.71160191 -2602.75034291 -2602.75034291 Force two-norm initial, final = 12.61 0.000527873 Force max component initial, final = 11.8357 0.000349976 Final line search alpha, max atom move = 1 0.000349976 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67168 | 0.67168 | 0.67168 | 0.0 | 64.53 Neigh | 0.19803 | 0.19803 | 0.19803 | 0.0 | 19.03 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 3.76 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.05 Other | | 0.1315 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 146 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 : 378167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378167 -2601.3455 -2601.3455 10369.82 386.98317 591.37888 30131.098 -2601.3455 0 378200 -2601.4454 -2601.4454 3041.6878 5076.4218 1602.7292 2445.9124 -2601.4454 0 378300 -2601.4527 -2601.4527 -130.49096 -256.19698 -31.097194 -104.17869 -2601.4527 0 378400 -2601.4528 -2601.4528 -10.048814 -24.730613 -15.758586 10.342758 -2601.4528 0 378500 -2601.4528 -2601.4528 5.1525848 7.5970246 5.6218681 2.2388616 -2601.4528 0 378600 -2601.4528 -2601.4528 0.88826827 1.1917322 1.2197793 0.2532934 -2601.4528 0 378700 -2601.4528 -2601.4528 -0.083024312 0.015643628 0.18487882 -0.44959538 -2601.4528 0 378787 -2601.4528 -2601.4528 0.2499742 0.43326535 0.2595326 0.057124655 -2601.4528 0 Loop time of 1.84728 on 1 procs for 620 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 = -2601.34549734 -2601.45283069 -2601.45283069 Force two-norm initial, final = 21.3565 0.00042161 Force max component initial, final = 20.1328 0.00028963 Final line search alpha, max atom move = 1 0.00028963 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3117 | 1.3117 | 1.3117 | 0.0 | 71.01 Neigh | 0.26852 | 0.26852 | 0.26852 | 0.0 | 14.54 Comm | 0.096767 | 0.096767 | 0.096767 | 0.0 | 5.24 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1693 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378787 -2599.7286 -2599.7286 12661.511 -1127.8411 1398.7571 37713.616 -2599.7286 0 378800 -2599.8596 -2599.8596 5895.0496 7820.1537 4878.1477 4986.8474 -2599.8596 0 378900 -2599.8882 -2599.8882 205.29567 -253.74794 369.06025 500.57469 -2599.8882 0 379000 -2599.8891 -2599.8891 -180.17961 -178.97056 -259.71371 -101.85455 -2599.8891 0 379100 -2599.8891 -2599.8891 11.328226 26.431282 -19.574466 27.127862 -2599.8891 0 379200 -2599.8891 -2599.8891 0.17763059 -0.43268191 -0.19110745 1.1566811 -2599.8891 0 379300 -2599.8891 -2599.8891 -0.11767697 -0.69896978 0.24678863 0.099150249 -2599.8891 0 379400 -2599.8891 -2599.8891 0.008278162 0.00037582306 0.0069651781 0.017493485 -2599.8891 0 379500 -2599.8891 -2599.8891 -7.2444637e-05 0.001071036 0.00040798584 -0.0016963557 -2599.8891 0 379600 -2599.8891 -2599.8891 3.2918807e-08 5.3474308e-08 -1.3420668e-07 1.7948879e-07 -2599.8891 0 379678 -2599.8891 -2599.8891 6.3157662e-08 -3.6144008e-08 -6.7837975e-08 2.9345497e-07 -2599.8891 0 Loop time of 2.90966 on 1 procs for 891 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 = -2599.72861968 -2599.88912811 -2599.88912811 Force two-norm initial, final = 26.7332 2.29339e-10 Force max component initial, final = 25.2082 1.96133e-10 Final line search alpha, max atom move = 1 1.96133e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1345 | 2.1345 | 2.1345 | 0.0 | 73.36 Neigh | 0.42342 | 0.42342 | 0.42342 | 0.0 | 14.55 Comm | 0.087419 | 0.087419 | 0.087419 | 0.0 | 3.00 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.04 Other | | 0.2631 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 172 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 : 379678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379678 -2598.0808 -2598.0808 13671.682 -1638.8466 1853.2006 40800.692 -2598.0808 0 379700 -2598.2417 -2598.2417 -614.70163 -474.15611 -1729.9171 359.96833 -2598.2417 0 379800 -2598.2607 -2598.2607 263.27507 551.39167 -1033.9756 1272.4092 -2598.2607 0 379900 -2598.2615 -2598.2615 -20.598486 3.7241308 -34.178202 -31.341386 -2598.2615 0 380000 -2598.2615 -2598.2615 -9.7638603 -56.831888 24.675094 2.865213 -2598.2615 0 380100 -2598.2615 -2598.2615 0.93349509 -2.3113046 1.5667377 3.5450521 -2598.2615 0 380200 -2598.2615 -2598.2615 -0.025711825 -0.011675972 0.05699768 -0.12245718 -2598.2615 0 380300 -2598.2615 -2598.2615 -0.0032273788 0.033106855 -0.013032825 -0.029756166 -2598.2615 0 380400 -2598.2615 -2598.2615 -2.9087465e-05 -0.00012652784 0.00049058919 -0.00045132375 -2598.2615 0 380500 -2598.2615 -2598.2615 -1.0625617e-06 -2.8073442e-06 4.8242734e-07 -8.6276811e-07 -2598.2615 0 380573 -2598.2615 -2598.2615 3.9157269e-08 1.8177878e-08 1.0135034e-07 -2.0564124e-09 -2598.2615 0 Loop time of 2.38492 on 1 procs for 895 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 = -2598.08082198 -2598.2615138 -2598.2615138 Force two-norm initial, final = 28.8915 1.05697e-10 Force max component initial, final = 27.2835 6.78018e-11 Final line search alpha, max atom move = 1 6.78018e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7889 | 1.7889 | 1.7889 | 0.0 | 75.01 Neigh | 0.26557 | 0.26557 | 0.26557 | 0.0 | 11.14 Comm | 0.099917 | 0.099917 | 0.099917 | 0.0 | 4.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.04 Other | | 0.2293 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 206 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 : 380573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380573 -2596.5372 -2596.5372 13060.866 -2410.7718 1921.1926 39672.178 -2596.5372 0 380600 -2596.6905 -2596.6905 -1188.709 -1053.098 -2514.8897 1.8606492 -2596.6905 0 380700 -2596.7062 -2596.7062 6.7516041 22.868915 -22.008665 19.394563 -2596.7062 0 380800 -2596.7063 -2596.7063 16.6093 17.231378 13.879251 18.717271 -2596.7063 0 380900 -2596.7063 -2596.7063 -3.4946083 -5.3223661 -3.3239669 -1.8374918 -2596.7063 0 381000 -2596.7063 -2596.7063 -0.49370339 1.6403681 -0.8987392 -2.2227391 -2596.7063 0 381100 -2596.7063 -2596.7063 -1.1704477 -0.25188904 -9.4742641 6.2148099 -2596.7063 0 381107 -2596.7063 -2596.7063 1.0048128 0.77406776 1.5028511 0.73751965 -2596.7063 0 Loop time of 1.27275 on 1 procs for 534 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 = -2596.53717972 -2596.70626966 -2596.70626966 Force two-norm initial, final = 28.106 0.00137201 Force max component initial, final = 26.5417 0.00100587 Final line search alpha, max atom move = 1 0.00100587 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83964 | 0.83964 | 0.83964 | 0.0 | 65.97 Neigh | 0.23056 | 0.23056 | 0.23056 | 0.0 | 18.12 Comm | 0.060558 | 0.060558 | 0.060558 | 0.0 | 4.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.05 Other | | 0.1412 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 181 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 : 381107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381107 -2595.1633 -2595.1633 11960.448 -2643.2049 1759.4819 36765.066 -2595.1633 0 381200 -2595.3044 -2595.3044 109.66021 616.01632 873.16176 -1160.1974 -2595.3044 0 381300 -2595.3054 -2595.3054 8.5333488 51.000567 -79.267407 53.866887 -2595.3054 0 381400 -2595.3055 -2595.3055 -49.005946 0.81741395 -111.3043 -36.530953 -2595.3055 0 381500 -2595.3055 -2595.3055 0.41504359 6.0975155 0.93985709 -5.7922419 -2595.3055 0 381600 -2595.3055 -2595.3055 -0.56902941 0.041909756 -2.3196478 0.57064977 -2595.3055 0 381700 -2595.3055 -2595.3055 -0.498461 0.32044787 -1.6675825 -0.14824834 -2595.3055 0 381800 -2595.3055 -2595.3055 0.21034329 0.39651911 0.07126 0.16325078 -2595.3055 0 381900 -2595.3055 -2595.3055 0.014194938 0.017296466 0.013863758 0.011424591 -2595.3055 0 382000 -2595.3055 -2595.3055 1.10252e-05 -7.4170708e-05 8.3179974e-05 2.4066333e-05 -2595.3055 0 382100 -2595.3055 -2595.3055 2.0371216e-06 2.8836172e-06 4.8997472e-06 -1.6719997e-06 -2595.3055 0 382173 -2595.3055 -2595.3055 -4.1828885e-07 -3.6149462e-07 -7.1963748e-07 -1.7373446e-07 -2595.3055 0 Loop time of 2.30831 on 1 procs for 1066 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 = -2595.16333351 -2595.30546663 -2595.30546663 Force two-norm initial, final = 26.0144 5.56542e-10 Force max component initial, final = 24.6085 4.81879e-10 Final line search alpha, max atom move = 1 4.81879e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7325 | 1.7325 | 1.7325 | 0.0 | 75.05 Neigh | 0.30106 | 0.30106 | 0.30106 | 0.0 | 13.04 Comm | 0.080849 | 0.080849 | 0.080849 | 0.0 | 3.50 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.05 Other | | 0.1924 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 219 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 : 382173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382173 -2593.9879 -2593.9879 10260.802 -2622.4726 1707.2248 31697.655 -2593.9879 0 382200 -2594.0876 -2594.0876 -641.54129 -2082.1204 1219.1025 -1061.606 -2594.0876 0 382300 -2594.0962 -2594.0962 106.04374 -261.47271 429.62619 149.97774 -2594.0962 0 382400 -2594.0964 -2594.0964 -74.348805 4.6653201 -113.2175 -114.49423 -2594.0964 0 382500 -2594.0964 -2594.0964 3.2662073 4.0619173 2.7757866 2.9609181 -2594.0964 0 382600 -2594.0964 -2594.0964 -0.21570725 2.3932515 0.031040805 -3.0714141 -2594.0964 0 382700 -2594.0964 -2594.0964 0.95048906 1.6117761 -0.71530607 1.9549972 -2594.0964 0 382800 -2594.0964 -2594.0964 0.37050595 -0.25529542 1.5188989 -0.15208561 -2594.0964 0 382900 -2594.0964 -2594.0964 -0.17339523 0.093704283 -0.48048505 -0.13340491 -2594.0964 0 383000 -2594.0964 -2594.0964 -0.01028446 -0.010332565 -0.020316479 -0.00020433482 -2594.0964 0 383100 -2594.0964 -2594.0964 0.020432022 0.012828354 0.02929016 0.019177551 -2594.0964 0 383200 -2594.0964 -2594.0964 -0.00080309035 -0.0011847253 -0.00091251778 -0.00031202792 -2594.0964 0 383300 -2594.0964 -2594.0964 6.6931384e-08 -1.0301294e-05 6.0037575e-08 1.044205e-05 -2594.0964 0 383400 -2594.0964 -2594.0964 1.0836774e-07 -6.754607e-08 6.1213362e-07 -2.1948434e-07 -2594.0964 0 383418 -2594.0964 -2594.0964 7.9968879e-08 7.03176e-09 2.1874563e-08 2.1100031e-07 -2594.0964 0 Loop time of 2.46474 on 1 procs for 1245 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 = -2593.98786883 -2594.09639793 -2594.09639793 Force two-norm initial, final = 22.4635 2.36792e-10 Force max component initial, final = 21.2263 1.41294e-10 Final line search alpha, max atom move = 1 1.41294e-10 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8722 | 1.8722 | 1.8722 | 0.0 | 75.96 Neigh | 0.26975 | 0.26975 | 0.26975 | 0.0 | 10.94 Comm | 0.085054 | 0.085054 | 0.085054 | 0.0 | 3.45 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.05 Other | | 0.236 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 213 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 : 383418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383418 -2593.0168 -2593.0168 8540.2001 -2448.6884 1497.6031 26571.686 -2593.0168 0 383500 -2593.0924 -2593.0924 -918.72385 -1810.1366 -561.00541 -385.02951 -2593.0924 0 383600 -2593.093 -2593.093 -6.0654308 -17.469699 -4.3944328 3.6678395 -2593.093 0 383700 -2593.093 -2593.093 -23.335468 -0.70845922 -45.866088 -23.431856 -2593.093 0 383800 -2593.093 -2593.093 0.62393306 2.7301249 -0.7584269 -0.099898831 -2593.093 0 383900 -2593.093 -2593.093 -0.96360635 -3.0745611 0.75906982 -0.57532774 -2593.093 0 384000 -2593.093 -2593.093 0.33524557 0.019572704 0.50653414 0.47962988 -2593.093 0 384100 -2593.093 -2593.093 0.00042602539 0.00051278859 0.00074659467 1.8692899e-05 -2593.093 0 384200 -2593.093 -2593.093 -3.8395164e-07 -1.1184259e-06 1.5602794e-06 -1.5937083e-06 -2593.093 0 384219 -2593.093 -2593.093 -4.8229605e-07 -2.4898667e-08 -6.7940559e-07 -7.4258388e-07 -2593.093 0 Loop time of 1.98471 on 1 procs for 801 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 = -2593.01683709 -2593.09303245 -2593.09303245 Force two-norm initial, final = 18.8319 7.56521e-10 Force max component initial, final = 17.8009 4.97469e-10 Final line search alpha, max atom move = 1 4.97469e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4583 | 1.4583 | 1.4583 | 0.0 | 73.48 Neigh | 0.24582 | 0.24582 | 0.24582 | 0.0 | 12.39 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 5.68 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.1668 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 214 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 : 384219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384219 -2592.2464 -2592.2464 6769.0096 -1962.4681 1089.4456 21180.051 -2592.2464 0 384300 -2592.2945 -2592.2945 -61.627652 -195.0596 -15.243852 25.420491 -2592.2945 0 384400 -2592.2953 -2592.2953 -2.2461533 -15.858255 85.288972 -76.169177 -2592.2953 0 384500 -2592.2953 -2592.2953 -31.245003 -25.431226 -9.642676 -58.661108 -2592.2953 0 384600 -2592.2953 -2592.2953 11.733925 13.610801 9.149217 12.441757 -2592.2953 0 384700 -2592.2953 -2592.2953 0.082446167 0.11657925 0.13374451 -0.0029852618 -2592.2953 0 384800 -2592.2953 -2592.2953 0.0099895325 0.016992972 0.034655387 -0.021679762 -2592.2953 0 384900 -2592.2953 -2592.2953 0.012659793 0.024666783 0.036779595 -0.023467 -2592.2953 0 385000 -2592.2953 -2592.2953 0.00075591936 0.002513129 -0.0012504971 0.0010051261 -2592.2953 0 385098 -2592.2953 -2592.2953 -2.7292444e-07 -4.09509e-07 -1.8208148e-07 -2.2718283e-07 -2592.2953 0 Loop time of 2.16433 on 1 procs for 879 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 = -2592.24639392 -2592.29527414 -2592.29527414 Force two-norm initial, final = 14.9997 3.75281e-10 Force max component initial, final = 14.1939 2.74519e-10 Final line search alpha, max atom move = 1 2.74519e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.572 | 1.572 | 1.572 | 0.0 | 72.63 Neigh | 0.23756 | 0.23756 | 0.23756 | 0.0 | 10.98 Comm | 0.090135 | 0.090135 | 0.090135 | 0.0 | 4.16 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.05 Other | | 0.2633 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 171 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 : 385098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385098 -2591.6732 -2591.6732 4898.4857 -1764.7626 742.58058 15717.639 -2591.6732 0 385100 -2591.6753 -2591.6753 898.91992 3064.4183 2466.2274 -2833.886 -2591.6753 0 385200 -2591.7003 -2591.7003 -46.986906 -270.41457 329.47396 -200.02011 -2591.7003 0 385300 -2591.7005 -2591.7005 2.7123959 -1.1002894 1.5637464 7.6737308 -2591.7005 0 385400 -2591.7006 -2591.7006 2.0601251 -3.2563737 3.826057 5.6106918 -2591.7006 0 385500 -2591.7006 -2591.7006 -0.3011317 0.51329668 -0.64101195 -0.77567984 -2591.7006 0 385600 -2591.7006 -2591.7006 0.05199817 0.070475652 0.22794821 -0.14242935 -2591.7006 0 385604 -2591.7006 -2591.7006 -0.10329183 -0.072574733 -0.29257609 0.055275324 -2591.7006 0 Loop time of 1.5247 on 1 procs for 506 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 = -2591.67321461 -2591.70055325 -2591.70055325 Force two-norm initial, final = 11.1471 0.000265428 Force max component initial, final = 10.5362 0.000196163 Final line search alpha, max atom move = 1 0.000196163 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 74.49 Neigh | 0.17618 | 0.17618 | 0.17618 | 0.0 | 11.55 Comm | 0.05917 | 0.05917 | 0.05917 | 0.0 | 3.88 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.04 Other | | 0.1528 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 132 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 : 385604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385604 -2591.2924 -2591.2924 3268.2305 -1172.6306 527.51135 10449.811 -2591.2924 0 385700 -2591.3045 -2591.3045 173.70298 432.97912 -161.12269 249.25251 -2591.3045 0 385800 -2591.3046 -2591.3046 -34.569492 -18.052703 -12.203654 -73.452118 -2591.3046 0 385900 -2591.3046 -2591.3046 -6.8668697 -5.0900852 -5.5906862 -9.9198378 -2591.3046 0 386000 -2591.3046 -2591.3046 -3.3469147 -3.7713792 -4.2290953 -2.0402697 -2591.3046 0 386100 -2591.3046 -2591.3046 -0.039270894 -0.43700699 -0.17911142 0.49830572 -2591.3046 0 386200 -2591.3046 -2591.3046 -0.15375695 0.12108729 -0.41162469 -0.17073345 -2591.3046 0 386300 -2591.3046 -2591.3046 -0.018972357 0.12855322 -0.11539546 -0.070074829 -2591.3046 0 386400 -2591.3046 -2591.3046 -4.2250133e-05 -0.0023160356 0.0012896536 0.00089963155 -2591.3046 0 386500 -2591.3046 -2591.3046 -2.0416997e-07 -1.7383466e-07 -7.1370267e-07 2.7502743e-07 -2591.3046 0 386576 -2591.3046 -2591.3046 1.3920107e-08 5.9998564e-07 -6.3879497e-08 -4.9434582e-07 -2591.3046 0 Loop time of 2.46343 on 1 procs for 972 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 = -2591.29236809 -2591.30459931 -2591.30459931 Force two-norm initial, final = 7.40868 5.32197e-10 Force max component initial, final = 7.00642 4.02343e-10 Final line search alpha, max atom move = 1 4.02343e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.777 | 1.777 | 1.777 | 0.0 | 72.13 Neigh | 0.29057 | 0.29057 | 0.29057 | 0.0 | 11.80 Comm | 0.093279 | 0.093279 | 0.093279 | 0.0 | 3.79 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.3013 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 108 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 : 386576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386576 -2591.1005 -2591.1005 1818.3594 -335.42994 333.96861 5456.5394 -2591.1005 0 386600 -2591.1034 -2591.1034 -103.19545 -1286.5493 89.49557 887.46741 -2591.1034 0 386700 -2591.1037 -2591.1037 59.285366 198.3135 -121.40109 100.94368 -2591.1037 0 386800 -2591.1037 -2591.1037 0.50922176 -0.54955853 1.9402305 0.13699334 -2591.1037 0 386900 -2591.1037 -2591.1037 -0.33107137 -1.4505632 1.362368 -0.90501887 -2591.1037 0 387000 -2591.1037 -2591.1037 0.11946105 0.15634387 -0.13594647 0.33798575 -2591.1037 0 387100 -2591.1037 -2591.1037 0.13832932 0.42192367 0.012643174 -0.01957888 -2591.1037 0 387200 -2591.1037 -2591.1037 0.10889037 0.046881159 0.38383719 -0.10404723 -2591.1037 0 387300 -2591.1037 -2591.1037 -0.045522664 -0.041716325 -0.11225439 0.017402723 -2591.1037 0 387400 -2591.1037 -2591.1037 -0.00031589681 0.0035020606 -0.0029771393 -0.0014726117 -2591.1037 0 387500 -2591.1037 -2591.1037 -1.040326e-06 -8.7436149e-06 1.0575922e-05 -4.9532849e-06 -2591.1037 0 387541 -2591.1037 -2591.1037 1.4624763e-07 -1.8106888e-07 6.0033833e-07 1.9473443e-08 -2591.1037 0 Loop time of 1.87743 on 1 procs for 965 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 = -2591.10047336 -2591.1037336 -2591.1037336 Force two-norm initial, final = 3.84497 1.50589e-09 Force max component initial, final = 3.65904 4.02603e-10 Final line search alpha, max atom move = 1 4.02603e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 79.16 Neigh | 0.10501 | 0.10501 | 0.10501 | 0.0 | 5.59 Comm | 0.076694 | 0.076694 | 0.076694 | 0.0 | 4.09 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.05 Other | | 0.2083 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387541 -2591.0955 -2591.0955 -21.50362 -139.65704 -17.004489 92.150668 -2591.0955 0 387600 -2591.0955 -2591.0955 -0.16734048 -0.24676226 -0.15823909 -0.097020076 -2591.0955 0 387700 -2591.0955 -2591.0955 0.11282635 0.1864808 0.088324793 0.063673462 -2591.0955 0 387800 -2591.0955 -2591.0955 0.0040579392 0.0002405075 0.0059350299 0.0059982801 -2591.0955 0 387900 -2591.0955 -2591.0955 1.5331649e-06 2.0176734e-06 -2.1251529e-05 2.3833351e-05 -2591.0955 0 388000 -2591.0955 -2591.0955 1.1809214e-07 7.6621221e-11 2.1369294e-07 1.4050684e-07 -2591.0955 0 388035 -2591.0955 -2591.0955 -5.6045681e-08 -1.2386467e-07 -8.2393117e-08 3.8120748e-08 -2591.0955 0 Loop time of 1.66067 on 1 procs for 494 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 = -2591.09548578 -2591.09549015 -2591.09549015 Force two-norm initial, final = 0.122502 1.18639e-10 Force max component initial, final = 0.0936584 8.30678e-11 Final line search alpha, max atom move = 1 8.30678e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.379 | 1.379 | 1.379 | 0.0 | 83.04 Neigh | 0.042644 | 0.042644 | 0.042644 | 0.0 | 2.57 Comm | 0.048796 | 0.048796 | 0.048796 | 0.0 | 2.94 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.1894 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388035 -2591.278 -2591.278 -1350.0526 700.69186 -163.25408 -4587.5955 -2591.278 0 388100 -2591.2804 -2591.2804 85.153319 -16.737569 5.7558397 266.44169 -2591.2804 0 388200 -2591.2805 -2591.2805 -19.465878 -49.962878 -8.2623048 -0.17245058 -2591.2805 0 388300 -2591.2805 -2591.2805 -2.1052041 -7.3086462 -1.0380791 2.0311129 -2591.2805 0 388400 -2591.2805 -2591.2805 -0.6552412 -2.6009615 -0.17561271 0.81085057 -2591.2805 0 388500 -2591.2805 -2591.2805 0.012901609 -0.016862469 0.25867902 -0.20311172 -2591.2805 0 388600 -2591.2805 -2591.2805 -0.0016795778 -0.00060225573 -0.0030577345 -0.0013787431 -2591.2805 0 388700 -2591.2805 -2591.2805 2.4064057e-06 -1.1103681e-05 7.2542956e-06 1.1068603e-05 -2591.2805 0 388724 -2591.2805 -2591.2805 1.2192296e-06 6.4515463e-07 -8.2034865e-07 3.8328827e-06 -2591.2805 0 Loop time of 1.41442 on 1 procs for 689 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 = -2591.27798331 -2591.28050303 -2591.28050303 Force two-norm initial, final = 3.26881 2.68055e-09 Force max component initial, final = 3.07659 2.57046e-09 Final line search alpha, max atom move = 1 2.57046e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 71.85 Neigh | 0.18639 | 0.18639 | 0.18639 | 0.0 | 13.18 Comm | 0.056892 | 0.056892 | 0.056892 | 0.0 | 4.02 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.1539 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 144 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 : 388724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388724 -2591.6485 -2591.6485 -2954.9646 1047.4257 -470.93302 -9441.3864 -2591.6485 0 388800 -2591.659 -2591.659 421.57555 356.28455 734.90232 173.53978 -2591.659 0 388900 -2591.6592 -2591.6592 9.4736197 -21.570562 17.959558 32.031863 -2591.6592 0 389000 -2591.6592 -2591.6592 -0.90408845 -15.081962 12.54908 -0.17938311 -2591.6592 0 389100 -2591.6592 -2591.6592 -4.216176 -1.4112843 -5.7479896 -5.4892542 -2591.6592 0 389200 -2591.6592 -2591.6592 -0.6372268 -0.082826964 -1.988823 0.15996955 -2591.6592 0 389300 -2591.6592 -2591.6592 0.30615758 0.64504423 0.97827523 -0.70484671 -2591.6592 0 389400 -2591.6592 -2591.6592 -0.20977505 -0.26987198 0.15709401 -0.51654718 -2591.6592 0 389500 -2591.6592 -2591.6592 0.0017657119 0.17923239 0.12721876 -0.30115402 -2591.6592 0 389600 -2591.6592 -2591.6592 0.00011648575 -0.00012863961 1.7871297e-05 0.00046022556 -2591.6592 0 389700 -2591.6592 -2591.6592 -1.365764e-05 -0.0002063703 0.00028033314 -0.00011493575 -2591.6592 0 389732 -2591.6592 -2591.6592 6.0295409e-06 1.6733827e-05 -3.3789754e-05 3.5144549e-05 -2591.6592 0 Loop time of 2.90418 on 1 procs for 1008 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 = -2591.64852975 -2591.65923883 -2591.65923883 Force two-norm initial, final = 6.69084 5.27254e-08 Force max component initial, final = 6.33129 2.35676e-08 Final line search alpha, max atom move = 1 2.35676e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1821 | 2.1821 | 2.1821 | 0.0 | 75.14 Neigh | 0.26139 | 0.26139 | 0.26139 | 0.0 | 9.00 Comm | 0.12201 | 0.12201 | 0.12201 | 0.0 | 4.20 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.04 Other | | 0.3373 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 170 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 : 389732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389732 -2592.2111 -2592.2111 -4438.45 1439.5538 -667.57106 -14087.333 -2592.2111 0 389800 -2592.2349 -2592.2349 -123.69995 -98.862008 398.19988 -670.43773 -2592.2349 0 389900 -2592.2354 -2592.2354 -157.69668 -147.76488 -229.03257 -96.29258 -2592.2354 0 390000 -2592.2354 -2592.2354 13.730034 25.589005 23.867144 -8.2660464 -2592.2354 0 390100 -2592.2354 -2592.2354 -1.6768371 -2.1185904 -1.6320328 -1.2798882 -2592.2354 0 390200 -2592.2354 -2592.2354 0.00097874113 0.00448729 0.0030500856 -0.0046011522 -2592.2354 0 390224 -2592.2354 -2592.2354 0.010263308 0.013829541 0.02625755 -0.0092971674 -2592.2354 0 Loop time of 1.41562 on 1 procs for 492 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 = -2592.21105608 -2592.23539573 -2592.23539573 Force two-norm initial, final = 9.97606 2.69017e-05 Force max component initial, final = 9.44553 1.76023e-05 Final line search alpha, max atom move = 1 1.76023e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91408 | 0.91408 | 0.91408 | 0.0 | 64.57 Neigh | 0.35021 | 0.35021 | 0.35021 | 0.0 | 24.74 Comm | 0.044276 | 0.044276 | 0.044276 | 0.0 | 3.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.1064 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 Neighbor list builds = 184 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 : 390224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390224 -2592.9704 -2592.9704 -5957.015 1668.8471 -942.13502 -18597.757 -2592.9704 0 390300 -2593.0127 -2593.0127 -1310.3283 -161.66392 -2234.7761 -1534.5448 -2593.0127 0 390400 -2593.0138 -2593.0138 -23.431428 -111.2104 -92.635879 133.55199 -2593.0138 0 390500 -2593.0138 -2593.0138 -117.75173 -236.04289 -77.502109 -39.710176 -2593.0138 0 390600 -2593.0138 -2593.0138 -1.0102931 -0.19307423 -1.9832283 -0.85457662 -2593.0138 0 390646 -2593.0138 -2593.0138 -0.25872029 -0.10285741 -0.56727008 -0.1060334 -2593.0138 0 Loop time of 1.66297 on 1 procs for 422 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 = -2592.97044362 -2593.01377249 -2593.01377249 Force two-norm initial, final = 13.1618 0.000639813 Force max component initial, final = 12.4672 0.00038018 Final line search alpha, max atom move = 1 0.00038018 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 62.99 Neigh | 0.38676 | 0.38676 | 0.38676 | 0.0 | 23.26 Comm | 0.062332 | 0.062332 | 0.062332 | 0.0 | 3.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.03 Other | | 0.1657 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 168 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 : 390646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390646 -2593.9306 -2593.9306 -7434.1017 1981.792 -1260.0117 -23024.085 -2593.9306 0 390700 -2593.9958 -2593.9958 110.9747 1599.2839 -1001.7227 -264.63712 -2593.9958 0 390800 -2593.9979 -2593.9979 42.99641 148.50179 192.81245 -212.32501 -2593.9979 0 390900 -2593.9979 -2593.9979 -3.6754549 -9.5755115 -2.0632874 0.61243409 -2593.9979 0 391000 -2593.9979 -2593.9979 -1.3622916 -1.924989 -2.2015432 0.039657319 -2593.9979 0 391100 -2593.9979 -2593.9979 0.1222194 -0.15856762 0.094565506 0.43066032 -2593.9979 0 391135 -2593.9979 -2593.9979 -0.031822348 -0.0084210167 -0.15253505 0.065489028 -2593.9979 0 Loop time of 1.29881 on 1 procs for 489 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 = -2593.93058834 -2593.99794374 -2593.99794374 Force two-norm initial, final = 16.2908 0.000205095 Force max component initial, final = 15.4302 0.000102194 Final line search alpha, max atom move = 1 0.000102194 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82561 | 0.82561 | 0.82561 | 0.0 | 63.57 Neigh | 0.30045 | 0.30045 | 0.30045 | 0.0 | 23.13 Comm | 0.075897 | 0.075897 | 0.075897 | 0.0 | 5.84 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.04 Other | | 0.09615 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 188 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 : 391135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391135 -2595.0927 -2595.0927 -8775.7365 2045.2925 -1464.7494 -26907.753 -2595.0927 0 391200 -2595.1852 -2595.1852 42.447113 -700.48059 1002.281 -174.45904 -2595.1852 0 391300 -2595.1877 -2595.1877 -105.65049 66.876811 -245.54366 -138.28462 -2595.1877 0 391400 -2595.1877 -2595.1877 -58.083458 0.47552471 -103.16336 -71.562537 -2595.1877 0 391500 -2595.1877 -2595.1877 0.74172427 2.3774877 3.9335291 -4.085844 -2595.1877 0 391600 -2595.1877 -2595.1877 0.16560569 -4.1033866 2.2722348 2.3279689 -2595.1877 0 391700 -2595.1877 -2595.1877 0.24337981 0.23949483 0.3564518 0.13419279 -2595.1877 0 391800 -2595.1877 -2595.1877 -0.025528557 0.11271189 -0.011428138 -0.17786942 -2595.1877 0 391900 -2595.1877 -2595.1877 -0.0016572039 -0.0028208865 0.0080880112 -0.010238737 -2595.1877 0 392000 -2595.1877 -2595.1877 4.6300249e-07 4.2200502e-07 5.283728e-07 4.3862964e-07 -2595.1877 0 392017 -2595.1877 -2595.1877 3.7620913e-08 2.2626807e-07 -2.5306093e-07 1.3965559e-07 -2595.1877 0 Loop time of 1.93628 on 1 procs for 882 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 = -2595.09270117 -2595.18772608 -2595.18772608 Force two-norm initial, final = 19.041 3.86627e-10 Force max component initial, final = 18.0267 1.69476e-10 Final line search alpha, max atom move = 1 1.69476e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 72.33 Neigh | 0.29245 | 0.29245 | 0.29245 | 0.0 | 15.10 Comm | 0.070855 | 0.070855 | 0.070855 | 0.0 | 3.66 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.05 Other | | 0.1712 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 540.517 Neighbor list builds = 186 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 : 392017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392017 -2596.4472 -2596.4472 -9941.8431 2112.009 -1605.141 -30332.397 -2596.4472 0 392100 -2596.5686 -2596.5686 1993.0073 1386.3882 2944.9239 1647.7099 -2596.5686 0 392200 -2596.5701 -2596.5701 -24.850011 -58.15899 -2.5267081 -13.864335 -2596.5701 0 392300 -2596.5701 -2596.5701 -9.3478754 -46.45766 9.9161336 8.4979002 -2596.5701 0 392400 -2596.5702 -2596.5702 -0.7881237 -3.5458633 6.9981949 -5.8167027 -2596.5702 0 392500 -2596.5702 -2596.5702 0.077906154 0.1714444 -0.61603947 0.67831354 -2596.5702 0 392600 -2596.5702 -2596.5702 -0.0037467372 0.021636247 0.04768661 -0.080563069 -2596.5702 0 392700 -2596.5702 -2596.5702 -0.084816815 0.015563654 -0.095255051 -0.17475905 -2596.5702 0 392800 -2596.5702 -2596.5702 -0.0046798778 -0.0028440195 -0.0018794682 -0.0093161458 -2596.5702 0 392900 -2596.5702 -2596.5702 -0.00033979663 -0.00035067769 -0.00040791285 -0.00026079934 -2596.5702 0 392950 -2596.5702 -2596.5702 -2.4147644e-06 4.6300897e-06 -2.4787981e-06 -9.3955848e-06 -2596.5702 0 Loop time of 2.72097 on 1 procs for 933 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 = -2596.44717473 -2596.57015102 -2596.57015102 Force two-norm initial, final = 21.4669 7.31867e-09 Force max component initial, final = 20.3129 6.29214e-09 Final line search alpha, max atom move = 1 6.29214e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.119 | 2.119 | 2.119 | 0.0 | 77.88 Neigh | 0.27166 | 0.27166 | 0.27166 | 0.0 | 9.98 Comm | 0.092308 | 0.092308 | 0.092308 | 0.0 | 3.39 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.04 Other | | 0.2365 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 204 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 : 392950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392950 -2597.9637 -2597.9637 -10798.578 1996.3898 -1591.3593 -32800.765 -2597.9637 0 393000 -2598.1029 -2598.1029 -640.55742 -716.81388 -735.60594 -469.25245 -2598.1029 0 393100 -2598.1104 -2598.1104 -4.3656081 2.3387749 17.429452 -32.865051 -2598.1104 0 393200 -2598.1105 -2598.1105 20.653003 -40.388256 95.345379 7.001886 -2598.1105 0 393300 -2598.1105 -2598.1105 2.1397236 -27.131049 -16.263289 49.813509 -2598.1105 0 393400 -2598.1105 -2598.1105 2.2283902 4.5501516 0.71944264 1.4155764 -2598.1105 0 393500 -2598.1105 -2598.1105 -1.0831426 -5.3371569 0.45453748 1.6331917 -2598.1105 0 393600 -2598.1105 -2598.1105 0.15786738 0.14516735 0.02908674 0.29934804 -2598.1105 0 393619 -2598.1105 -2598.1105 -0.31418125 -0.49651174 -0.14373287 -0.30229914 -2598.1105 0 Loop time of 1.64187 on 1 procs for 669 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 = -2597.96368259 -2598.11054463 -2598.11054463 Force two-norm initial, final = 23.2132 0.000435047 Force max component initial, final = 21.956 0.00033216 Final line search alpha, max atom move = 1 0.00033216 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 70.29 Neigh | 0.30253 | 0.30253 | 0.30253 | 0.0 | 18.43 Comm | 0.068873 | 0.068873 | 0.068873 | 0.0 | 4.19 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.05 Other | | 0.1155 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 211 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 : 393619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393619 -2599.5762 -2599.5762 -11094.617 1634.1359 -1432.4242 -33485.562 -2599.5762 0 393700 -2599.7306 -2599.7306 301.177 296.53108 92.256954 514.74295 -2599.7306 0 393800 -2599.7336 -2599.7336 -28.471521 -30.421044 -38.45798 -16.535537 -2599.7336 0 393900 -2599.7337 -2599.7337 -20.408189 42.384165 -96.331268 -7.2774634 -2599.7337 0 394000 -2599.7337 -2599.7337 2.907282 -6.9918387 1.8692023 13.844482 -2599.7337 0 394096 -2599.7337 -2599.7337 -0.44140569 -0.49590745 -0.51452558 -0.31378405 -2599.7337 0 Loop time of 1.0935 on 1 procs for 477 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 = -2599.57624297 -2599.73368133 -2599.73368133 Force two-norm initial, final = 23.7131 0.00125941 Force max component initial, final = 22.4036 0.000344102 Final line search alpha, max atom move = 1 0.000344102 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68333 | 0.68333 | 0.68333 | 0.0 | 62.49 Neigh | 0.28866 | 0.28866 | 0.28866 | 0.0 | 26.40 Comm | 0.042325 | 0.042325 | 0.042325 | 0.0 | 3.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.07856 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 220 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 : 394096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394096 -2601.1635 -2601.1635 -10661.108 886.69648 -987.03371 -31882.986 -2601.1635 0 394100 -2601.2514 -2601.2514 12852.718 16065.736 22710.702 -218.28386 -2601.2514 0 394200 -2601.3073 -2601.3073 -693.17109 -850.04642 402.28101 -1631.7478 -2601.3073 0 394300 -2601.308 -2601.308 -56.208716 -40.278524 -38.22003 -90.127593 -2601.308 0 394400 -2601.308 -2601.308 0.33670024 27.494439 -88.393155 61.908817 -2601.308 0 394500 -2601.308 -2601.308 0.85386188 1.3621893 -0.074567022 1.2739633 -2601.308 0 394600 -2601.308 -2601.308 -0.0086491374 -0.0031361308 -0.13124765 0.10843637 -2601.308 0 394700 -2601.308 -2601.308 -0.00015015452 -0.00043375262 0.00061268108 -0.00062939201 -2601.308 0 394800 -2601.308 -2601.308 -6.150052e-07 1.7528543e-06 -2.0382338e-06 -1.5596361e-06 -2601.308 0 394823 -2601.308 -2601.308 2.0084812e-05 3.5277658e-05 1.4493082e-05 1.0483697e-05 -2601.308 0 Loop time of 1.85757 on 1 procs for 727 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 = -2601.16353507 -2601.30801976 -2601.30801976 Force two-norm initial, final = 22.5743 2.66408e-08 Force max component initial, final = 21.3212 2.35778e-08 Final line search alpha, max atom move = 1 2.35778e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 69.82 Neigh | 0.29791 | 0.29791 | 0.29791 | 0.0 | 16.04 Comm | 0.076365 | 0.076365 | 0.076365 | 0.0 | 4.11 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.1852 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 204 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 : 394823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394823 -2602.5344 -2602.5344 -9190.1471 -191.76999 -368.79299 -27009.878 -2602.5344 0 394900 -2602.6351 -2602.6351 322.04635 -288.066 1032.701 221.50405 -2602.6351 0 395000 -2602.6364 -2602.6364 7.5461027 -74.482309 43.616408 53.504209 -2602.6364 0 395100 -2602.6364 -2602.6364 -6.7928232 -10.536705 -1.1946301 -8.647135 -2602.6364 0 395200 -2602.6364 -2602.6364 -10.003124 -2.8895112 -6.1058409 -21.01402 -2602.6364 0 395300 -2602.6364 -2602.6364 1.6240189 11.919002 0.17119544 -7.2181409 -2602.6364 0 395400 -2602.6364 -2602.6364 -1.7785654 -1.3198726 -1.9488031 -2.0670204 -2602.6364 0 395500 -2602.6364 -2602.6364 0.006021471 0.026363141 -0.0082903787 -8.3487985e-06 -2602.6364 0 395600 -2602.6364 -2602.6364 2.4635459e-06 -2.9332106e-06 -1.2666698e-05 2.2990546e-05 -2602.6364 0 395700 -2602.6364 -2602.6364 -7.7802665e-09 8.3050105e-08 -2.1542395e-08 -8.484851e-08 -2602.6364 0 Loop time of 2.08344 on 1 procs for 877 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 = -2602.5344309 -2602.6364269 -2602.6364269 Force two-norm initial, final = 19.1094 1.47758e-10 Force max component initial, final = 18.0544 5.67202e-11 Final line search alpha, max atom move = 1 5.67202e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 72.03 Neigh | 0.27084 | 0.27084 | 0.27084 | 0.0 | 13.00 Comm | 0.088698 | 0.088698 | 0.088698 | 0.0 | 4.26 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.05 Other | | 0.2219 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 220 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 : 395700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395700 -2603.4456 -2603.4456 -5974.0373 -1191.4533 585.02132 -17315.68 -2603.4456 0 395800 -2603.4871 -2603.4871 -404.49237 -488.04061 -475.8104 -249.6261 -2603.4871 0 395900 -2603.4872 -2603.4872 17.54925 58.148032 1.0265052 -6.5267865 -2603.4872 0 396000 -2603.4872 -2603.4872 4.2076431 1.4261671 11.0995 0.097261815 -2603.4872 0 396100 -2603.4872 -2603.4872 -0.25207964 -0.33569636 -0.65379267 0.2332501 -2603.4872 0 396200 -2603.4872 -2603.4872 0.36522125 0.46598585 0.47313212 0.15654577 -2603.4872 0 396300 -2603.4872 -2603.4872 -0.011123037 0.041207592 0.0035186774 -0.078095381 -2603.4872 0 396400 -2603.4872 -2603.4872 0.00012690108 -0.00022320037 -0.0040199179 0.0046238216 -2603.4872 0 396468 -2603.4872 -2603.4872 -0.00010545279 -0.00020344717 -1.5648896e-05 -9.726231e-05 -2603.4872 0 Loop time of 1.83328 on 1 procs for 768 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 = -2603.44561351 -2603.48724916 -2603.48724916 Force two-norm initial, final = 12.3017 1.51733e-07 Force max component initial, final = 11.5702 1.35905e-07 Final line search alpha, max atom move = 1 1.35905e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3638 | 1.3638 | 1.3638 | 0.0 | 74.39 Neigh | 0.14961 | 0.14961 | 0.14961 | 0.0 | 8.16 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 5.88 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.05 Other | | 0.211 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396468 -2603.6855 -2603.6855 -1532.6852 -2410.5565 1933.6326 -4121.1316 -2603.6855 0 396500 -2603.6877 -2603.6877 53.206463 -11.768989 113.53437 57.854012 -2603.6877 0 396600 -2603.6879 -2603.6879 27.770311 75.494785 3.5584375 4.2577101 -2603.6879 0 396700 -2603.6879 -2603.6879 -4.6905129 -1.1776271 -8.373472 -4.5204396 -2603.6879 0 396800 -2603.6879 -2603.6879 0.34776806 0.24635863 0.31913422 0.47781134 -2603.6879 0 396900 -2603.6879 -2603.6879 0.0055536495 0.01466209 -0.036356439 0.038355298 -2603.6879 0 397000 -2603.6879 -2603.6879 -1.2938443e-05 -1.010873e-05 3.1806565e-05 -6.0513163e-05 -2603.6879 0 397100 -2603.6879 -2603.6879 -2.91458e-08 7.9352361e-07 -8.1572961e-07 -6.5231407e-08 -2603.6879 0 397200 -2603.6879 -2603.6879 3.6716915e-08 1.8501261e-08 3.0681595e-08 6.0967891e-08 -2603.6879 0 397202 -2603.6879 -2603.6879 -4.6276966e-08 4.5259354e-08 -2.6238088e-08 -1.5785216e-07 -2603.6879 0 Loop time of 1.70839 on 1 procs for 734 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 = -2603.68553789 -2603.6878671 -2603.6878671 Force two-norm initial, final = 3.57812 1.17942e-10 Force max component initial, final = 2.7531 1.05453e-10 Final line search alpha, max atom move = 1 1.05453e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2942 | 1.2942 | 1.2942 | 0.0 | 75.75 Neigh | 0.173 | 0.173 | 0.173 | 0.0 | 10.13 Comm | 0.081618 | 0.081618 | 0.081618 | 0.0 | 4.78 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.05 Other | | 0.1584 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 120 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 : 397202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397202 -2603.2161 -2603.2161 3226.2264 -3676.8455 3375.3556 9980.1691 -2603.2161 0 397300 -2603.2292 -2603.2292 -196.45644 -346.90622 132.71008 -375.17318 -2603.2292 0 397400 -2603.2293 -2603.2293 10.455323 27.661087 -3.0457321 6.750613 -2603.2293 0 397500 -2603.2293 -2603.2293 0.87255734 19.354462 -20.48682 3.7500304 -2603.2293 0 397600 -2603.2293 -2603.2293 -1.5435929 -2.4284557 -0.61160739 -1.5907158 -2603.2293 0 397700 -2603.2293 -2603.2293 -0.15772036 -0.1531364 -0.28138204 -0.038642649 -2603.2293 0 397800 -2603.2293 -2603.2293 -0.00098331737 -0.0073130238 -0.0050572596 0.0094203313 -2603.2293 0 397900 -2603.2293 -2603.2293 -6.9267815e-05 -0.0008428391 0.00020012724 0.00043490842 -2603.2293 0 398000 -2603.2293 -2603.2293 7.572811e-07 8.8160717e-07 9.2364688e-07 4.6658926e-07 -2603.2293 0 398012 -2603.2293 -2603.2293 2.7330213e-08 1.2585957e-07 1.072067e-08 -5.4589602e-08 -2603.2293 0 Loop time of 2.33027 on 1 procs for 810 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 = -2603.21605358 -2603.22927636 -2603.22927636 Force two-norm initial, final = 7.83236 1.06784e-10 Force max component initial, final = 6.66685 8.40954e-11 Final line search alpha, max atom move = 1 8.40954e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7563 | 1.7563 | 1.7563 | 0.0 | 75.37 Neigh | 0.1994 | 0.1994 | 0.1994 | 0.0 | 8.56 Comm | 0.14221 | 0.14221 | 0.14221 | 0.0 | 6.10 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.04 Other | | 0.2311 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398012 -2602.2076 -2602.2076 7419.0185 -3912.3711 4179.7077 21989.719 -2602.2076 0 398100 -2602.2662 -2602.2662 163.81192 159.41487 1379.0102 -1046.9893 -2602.2662 0 398200 -2602.2665 -2602.2665 -4.6576037 -104.7014 79.34596 11.382628 -2602.2665 0 398300 -2602.2665 -2602.2665 -17.668082 -4.6698416 -7.3327264 -41.001678 -2602.2665 0 398400 -2602.2665 -2602.2665 3.4260911 -0.83697512 1.0239113 10.091337 -2602.2665 0 398500 -2602.2665 -2602.2665 -0.1256661 -0.16496299 -0.10939079 -0.10264454 -2602.2665 0 398600 -2602.2665 -2602.2665 0.10893958 0.123592 -0.024092028 0.22731876 -2602.2665 0 398700 -2602.2665 -2602.2665 -0.027215898 0.0042451691 0.026117839 -0.1120107 -2602.2665 0 398800 -2602.2665 -2602.2665 0.00087356554 0.0060847136 -0.0029394566 -0.00052456042 -2602.2665 0 398900 -2602.2665 -2602.2665 -0.00046965639 -0.0017846715 0.0021469293 -0.001771227 -2602.2665 0 399000 -2602.2665 -2602.2665 -8.8348699e-05 -0.00014608614 7.405855e-05 -0.00019301851 -2602.2665 0 399075 -2602.2665 -2602.2665 -1.3174728e-07 -1.6512931e-08 -1.3824112e-07 -2.404878e-07 -2602.2665 0 Loop time of 2.11456 on 1 procs for 1063 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 = -2602.20760977 -2602.26646364 -2602.26646364 Force two-norm initial, final = 16.0468 4.39957e-09 Force max component initial, final = 14.691 1.16136e-09 Final line search alpha, max atom move = 1 1.16136e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6032 | 1.6032 | 1.6032 | 0.0 | 75.81 Neigh | 0.19452 | 0.19452 | 0.19452 | 0.0 | 9.20 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 5.26 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.06 Other | | 0.2041 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 399075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399075 -2600.9253 -2600.9253 9853.7202 -4346.7632 4565.8602 29342.064 -2600.9253 0 399100 -2601.0159 -2601.0159 -1315.9459 -3218.0142 1190.1319 -1919.9555 -2601.0159 0 399200 -2601.0249 -2601.0249 111.67512 161.41804 127.89222 45.715097 -2601.0249 0 399300 -2601.0251 -2601.0251 -6.6662193 -10.344623 -3.6442712 -6.0097636 -2601.0251 0 399400 -2601.0251 -2601.0251 2.6743654 -0.24432785 4.6954985 3.5719256 -2601.0251 0 399500 -2601.0251 -2601.0251 0.77700576 0.20269547 -0.54697176 2.6752936 -2601.0251 0 399600 -2601.0251 -2601.0251 -0.039215242 -0.48963283 -0.24086071 0.61284782 -2601.0251 0 399700 -2601.0251 -2601.0251 0.03607064 -0.022821229 0.23631944 -0.1052863 -2601.0251 0 399800 -2601.0251 -2601.0251 -0.12800576 -0.14825739 -0.11567721 -0.12008267 -2601.0251 0 399870 -2601.0251 -2601.0251 0.000280085 -0.0001415966 5.0239656e-05 0.00093161193 -2601.0251 0 Loop time of 1.80712 on 1 procs for 795 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 = -2600.92526839 -2601.02509225 -2601.02509225 Force two-norm initial, final = 21.1934 1.31217e-06 Force max component initial, final = 19.608 6.2251e-07 Final line search alpha, max atom move = 1 6.2251e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3472 | 1.3472 | 1.3472 | 0.0 | 74.55 Neigh | 0.19178 | 0.19178 | 0.19178 | 0.0 | 10.61 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 4.39 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.04 Other | | 0.1878 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 136 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 : 399870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399870 -2600.091 -2600.091 7124.7709 1553.1949 -738.91211 20560.03 -2600.091 0 399900 -2600.1365 -2600.1365 -4873.9339 -4812.1033 -4891.1941 -4918.5043 -2600.1365 0 400000 -2600.1406 -2600.1406 -28.101467 -63.02093 11.61897 -32.90244 -2600.1406 0 400100 -2600.1406 -2600.1406 -3.5366768 38.959673 -53.609335 4.0396309 -2600.1406 0 400200 -2600.1406 -2600.1406 -0.96464662 -1.374787 -0.84474374 -0.67440908 -2600.1406 0 400300 -2600.1406 -2600.1406 -1.3147266 -1.4853061 -0.86013636 -1.5987372 -2600.1406 0 400400 -2600.1406 -2600.1406 -0.25683375 -0.70418747 -0.26491926 0.19860547 -2600.1406 0 400500 -2600.1406 -2600.1406 0.0067142551 0.044898166 -0.10676448 0.08200908 -2600.1406 0 400549 -2600.1406 -2600.1406 0.016558076 0.076795399 0.014663048 -0.041784219 -2600.1406 0 Loop time of 1.51229 on 1 procs for 679 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 = -2600.09097235 -2600.14064154 -2600.14064154 Force two-norm initial, final = 14.5938 9.63782e-05 Force max component initial, final = 13.744 5.13494e-05 Final line search alpha, max atom move = 1 5.13494e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0649 | 1.0649 | 1.0649 | 0.0 | 70.41 Neigh | 0.22155 | 0.22155 | 0.22155 | 0.0 | 14.65 Comm | 0.063921 | 0.063921 | 0.063921 | 0.0 | 4.23 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.05 Other | | 0.161 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 176 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 : 400549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400549 -2598.6377 -2598.6377 11109.471 -4056.6943 3860.8153 33524.292 -2598.6377 0 400600 -2598.7597 -2598.7597 548.70612 1730.0306 753.56716 -837.47941 -2598.7597 0 400700 -2598.7639 -2598.7639 -660.36139 -444.3404 -894.96914 -641.77463 -2598.7639 0 400800 -2598.764 -2598.764 -75.639383 -63.274095 -80.376021 -83.268032 -2598.764 0 400900 -2598.764 -2598.764 20.968794 19.51324 26.650752 16.742391 -2598.764 0 401000 -2598.764 -2598.764 4.2442737 1.3955596 6.4730437 4.8642177 -2598.764 0 401100 -2598.764 -2598.764 0.24453239 -0.11654364 0.88580066 -0.035659866 -2598.764 0 401200 -2598.764 -2598.764 0.1596694 -0.26066942 0.27024879 0.46942882 -2598.764 0 401300 -2598.764 -2598.764 0.1366311 0.13394209 0.12620377 0.14974745 -2598.764 0 401400 -2598.764 -2598.764 6.1389468e-05 -0.00020525127 -0.00018892783 0.0005783475 -2598.764 0 401500 -2598.764 -2598.764 8.5128448e-07 -8.957163e-06 3.900874e-05 -2.7497724e-05 -2598.764 0 401600 -2598.764 -2598.764 9.650518e-08 1.6372309e-07 -2.0338098e-07 3.2917343e-07 -2598.764 0 401700 -2598.764 -2598.764 -1.1721653e-07 -3.1635036e-07 -2.9707649e-07 2.6177724e-07 -2598.764 0 401717 -2598.764 -2598.764 5.0437279e-08 3.842601e-08 5.3274996e-08 5.961083e-08 -2598.764 0 Loop time of 3.11808 on 1 procs for 1168 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 = -2598.63774784 -2598.76397175 -2598.76397175 Force two-norm initial, final = 24.0156 7.51988e-11 Force max component initial, final = 22.4162 3.98567e-11 Final line search alpha, max atom move = 1 3.98567e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4814 | 2.4814 | 2.4814 | 0.0 | 79.58 Neigh | 0.22552 | 0.22552 | 0.22552 | 0.0 | 7.23 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 4.20 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.04 Other | | 0.2786 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 165 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 : 401717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401717 -2597.3692 -2597.3692 10804.206 -3420.6938 3502.0282 32331.285 -2597.3692 0 401800 -2597.4816 -2597.4816 337.70221 165.27614 374.26498 473.5655 -2597.4816 0 401900 -2597.4824 -2597.4824 59.253021 188.31723 46.352344 -56.910514 -2597.4824 0 402000 -2597.4825 -2597.4825 4.7485791 7.5206609 -2.4235904 9.148667 -2597.4825 0 402100 -2597.4825 -2597.4825 -5.3485788 -10.018054 -4.3932642 -1.634418 -2597.4825 0 402200 -2597.4825 -2597.4825 -1.473878 3.8137795 -4.4777765 -3.757637 -2597.4825 0 402300 -2597.4825 -2597.4825 -0.093931363 -0.012004738 -0.34656175 0.076772398 -2597.4825 0 402349 -2597.4825 -2597.4825 0.00083121899 -0.020761545 0.055180171 -0.031924969 -2597.4825 0 Loop time of 2.25494 on 1 procs for 632 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 = -2597.36922785 -2597.48246424 -2597.48246424 Force two-norm initial, final = 23.053 4.74533e-05 Force max component initial, final = 21.627 3.69237e-05 Final line search alpha, max atom move = 1 3.69237e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4699 | 1.4699 | 1.4699 | 0.0 | 65.19 Neigh | 0.52693 | 0.52693 | 0.52693 | 0.0 | 23.37 Comm | 0.082431 | 0.082431 | 0.082431 | 0.0 | 3.66 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.03 Other | | 0.1748 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 187 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 : 402349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402349 -2596.2713 -2596.2713 9296.4535 -3284.2238 2980.4992 28193.085 -2596.2713 0 402400 -2596.3555 -2596.3555 -1088.8005 579.35618 -3837.5833 -8.1743658 -2596.3555 0 402500 -2596.359 -2596.359 -9.3902783 -87.825548 126.09223 -66.437516 -2596.359 0 402600 -2596.359 -2596.359 -2.8984107 -7.223621 2.251659 -3.72327 -2596.359 0 402700 -2596.359 -2596.359 1.4592141 0.79314719 4.7932567 -1.2087614 -2596.359 0 402800 -2596.359 -2596.359 -0.44418567 0.5929767 -1.2915864 -0.63394728 -2596.359 0 402900 -2596.359 -2596.359 0.49453739 -0.025304014 0.89438849 0.6145277 -2596.359 0 402931 -2596.359 -2596.359 -0.024743979 -0.26655958 0.198031 -0.0057033561 -2596.359 0 Loop time of 1.51481 on 1 procs for 582 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 = -2596.27132498 -2596.35903855 -2596.35903855 Force two-norm initial, final = 20.1306 0.000356059 Force max component initial, final = 18.8663 0.000178452 Final line search alpha, max atom move = 1 0.000178452 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 75.22 Neigh | 0.20494 | 0.20494 | 0.20494 | 0.0 | 13.53 Comm | 0.046514 | 0.046514 | 0.046514 | 0.0 | 3.07 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.1231 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 192 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 : 402931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402931 -2595.3649 -2595.3649 7778.4735 -2657.7477 2412.566 23580.602 -2595.3649 0 403000 -2595.4255 -2595.4255 292.69055 -741.54737 947.46524 672.15376 -2595.4255 0 403100 -2595.4264 -2595.4264 -116.21856 -68.520941 -172.46816 -107.6666 -2595.4264 0 403200 -2595.4264 -2595.4264 -9.4618916 27.607082 -12.09154 -43.901216 -2595.4264 0 403300 -2595.4264 -2595.4264 5.8679631 1.0527034 9.0122485 7.5389375 -2595.4264 0 403400 -2595.4264 -2595.4264 19.919136 16.54805 14.87391 28.335447 -2595.4264 0 403500 -2595.4264 -2595.4264 -0.37554249 -0.2691673 -0.4566367 -0.40082347 -2595.4264 0 403565 -2595.4264 -2595.4264 0.0028673701 -0.078425588 0.01103994 0.075987758 -2595.4264 0 Loop time of 1.59136 on 1 procs for 634 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 = -2595.36485473 -2595.42639531 -2595.42639531 Force two-norm initial, final = 16.8136 7.39755e-05 Force max component initial, final = 15.7853 5.25179e-05 Final line search alpha, max atom move = 1 5.25179e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 69.19 Neigh | 0.2921 | 0.2921 | 0.2921 | 0.0 | 18.36 Comm | 0.072069 | 0.072069 | 0.072069 | 0.0 | 4.53 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 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: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 205 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 : 403565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403565 -2594.6586 -2594.6586 6013.7722 -2238.5429 1848.2388 18431.621 -2594.6586 0 403600 -2594.6946 -2594.6946 -1247.4795 131.47827 -2200.8189 -1673.0979 -2594.6946 0 403700 -2594.6965 -2594.6965 -28.037202 -57.231328 10.75922 -37.639496 -2594.6965 0 403800 -2594.6966 -2594.6966 -5.8370675 26.148215 -36.802329 -6.8570883 -2594.6966 0 403900 -2594.6966 -2594.6966 -0.52997781 1.023316 -0.23422697 -2.3790224 -2594.6966 0 404000 -2594.6966 -2594.6966 0.20508376 -0.12096131 0.20291596 0.53329665 -2594.6966 0 404100 -2594.6966 -2594.6966 -0.0020479706 -0.0023013831 -0.0015165572 -0.0023259715 -2594.6966 0 404161 -2594.6966 -2594.6966 8.1618495e-06 9.5713025e-06 1.0721177e-05 4.1930694e-06 -2594.6966 0 Loop time of 1.35906 on 1 procs for 596 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 = -2594.6585665 -2594.69656844 -2594.69656844 Force two-norm initial, final = 13.147 1.19437e-08 Force max component initial, final = 12.3422 7.1807e-09 Final line search alpha, max atom move = 1 7.1807e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93278 | 0.93278 | 0.93278 | 0.0 | 68.63 Neigh | 0.18615 | 0.18615 | 0.18615 | 0.0 | 13.70 Comm | 0.073602 | 0.073602 | 0.073602 | 0.0 | 5.42 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.05 Other | | 0.1657 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 147 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 : 404161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404161 -2594.1535 -2594.1535 4410.5405 -1732.8278 1384.9684 13579.481 -2594.1535 0 404200 -2594.1723 -2594.1723 473.89087 333.14763 38.532199 1049.9928 -2594.1723 0 404300 -2594.1735 -2594.1735 34.702358 54.66388 -37.686138 87.129333 -2594.1735 0 404400 -2594.1735 -2594.1735 -6.721896 -7.7951246 -6.4714845 -5.8990789 -2594.1735 0 404500 -2594.1735 -2594.1735 1.6226356 5.4392484 -0.057715828 -0.51362565 -2594.1735 0 404600 -2594.1735 -2594.1735 0.026253781 0.0030645484 0.044187568 0.031509226 -2594.1735 0 404700 -2594.1735 -2594.1735 0.0028108414 0.0050509038 -0.0026493952 0.0060310157 -2594.1735 0 404800 -2594.1735 -2594.1735 4.2769268e-06 3.4823842e-05 -1.66519e-06 -2.0327871e-05 -2594.1735 0 404858 -2594.1735 -2594.1735 -1.3481863e-07 -3.1650675e-07 1.0679698e-07 -1.9474613e-07 -2594.1735 0 Loop time of 1.59173 on 1 procs for 697 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 = -2594.15353323 -2594.17351936 -2594.17351936 Force two-norm initial, final = 9.66471 2.73122e-10 Force max component initial, final = 9.09531 2.12034e-10 Final line search alpha, max atom move = 1 2.12034e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1374 | 1.1374 | 1.1374 | 0.0 | 71.46 Neigh | 0.2307 | 0.2307 | 0.2307 | 0.0 | 14.49 Comm | 0.058958 | 0.058958 | 0.058958 | 0.0 | 3.70 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.05 Other | | 0.1636 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 166 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 : 404858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404858 -2593.851 -2593.851 2629.121 -842.98315 779.53569 7950.8104 -2593.851 0 404900 -2593.8578 -2593.8578 -55.477172 -208.42829 161.7379 -119.74113 -2593.8578 0 405000 -2593.8582 -2593.8582 9.1587986 16.053044 1.2038056 10.219546 -2593.8582 0 405100 -2593.8583 -2593.8583 -1.5932653 -25.519992 8.6871968 12.052999 -2593.8583 0 405200 -2593.8583 -2593.8583 0.051509637 3.5551733 -4.3540218 0.95337738 -2593.8583 0 405300 -2593.8583 -2593.8583 0.020795556 0.02075785 0.012696517 0.028932302 -2593.8583 0 405400 -2593.8583 -2593.8583 9.1074287e-05 -5.2968613e-05 -0.00014191765 0.00046810913 -2593.8583 0 405490 -2593.8583 -2593.8583 -4.8152091e-05 0.00022062515 4.7055923e-05 -0.00041213735 -2593.8583 0 Loop time of 1.37017 on 1 procs for 632 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 = -2593.8510169 -2593.85825556 -2593.85825556 Force two-norm initial, final = 5.65632 3.16702e-07 Force max component initial, final = 5.32628 2.76092e-07 Final line search alpha, max atom move = 1 2.76092e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 76.24 Neigh | 0.14022 | 0.14022 | 0.14022 | 0.0 | 10.23 Comm | 0.058665 | 0.058665 | 0.058665 | 0.0 | 4.28 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.1258 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405490 -2593.7475 -2593.7475 921.20694 -354.20906 336.1669 2781.663 -2593.7475 0 405500 -2593.7482 -2593.7482 467.24871 783.01548 248.65053 370.08011 -2593.7482 0 405600 -2593.7484 -2593.7484 -66.384304 -178.9603 35.13038 -55.322991 -2593.7484 0 405700 -2593.7484 -2593.7484 -1.4153572 -3.1907761 -0.076102806 -0.97919275 -2593.7484 0 405800 -2593.7484 -2593.7484 1.5579554 1.7575961 1.3298147 1.5864555 -2593.7484 0 405900 -2593.7484 -2593.7484 0.011282635 -0.012850272 -0.00098693015 0.047685107 -2593.7484 0 406000 -2593.7484 -2593.7484 0.0010090896 0.0011359224 -0.0079174784 0.0098088247 -2593.7484 0 406100 -2593.7484 -2593.7484 -0.10263179 -0.00093078591 -0.15637047 -0.15059412 -2593.7484 0 406188 -2593.7484 -2593.7484 -0.027698836 -0.035121845 -0.020810403 -0.027164261 -2593.7484 0 Loop time of 1.73359 on 1 procs for 698 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 = -2593.74752344 -2593.74841836 -2593.74841836 Force two-norm initial, final = 1.98639 3.46323e-05 Force max component initial, final = 1.86365 2.35319e-05 Final line search alpha, max atom move = 1 2.35319e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2778 | 1.2778 | 1.2778 | 0.0 | 73.71 Neigh | 0.17612 | 0.17612 | 0.17612 | 0.0 | 10.16 Comm | 0.065278 | 0.065278 | 0.065278 | 0.0 | 3.77 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.05 Other | | 0.2133 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 118 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 : 406188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406188 -2593.8431 -2593.8431 -808.35725 253.75499 -250.05999 -2428.7667 -2593.8431 0 406200 -2593.8436 -2593.8436 -136.26963 -72.438521 -22.634761 -313.73561 -2593.8436 0 406300 -2593.8437 -2593.8437 -5.7670644 -92.392025 32.952567 42.138265 -2593.8437 0 406400 -2593.8437 -2593.8437 -2.7904507 -5.0999818 3.1564251 -6.4277953 -2593.8437 0 406500 -2593.8437 -2593.8437 0.8650416 3.3294452 -1.0855587 0.35123833 -2593.8437 0 406600 -2593.8437 -2593.8437 -0.025379497 -0.49252579 -0.35171287 0.76810016 -2593.8437 0 406700 -2593.8437 -2593.8437 -0.004419168 -0.054667851 0.02357377 0.017836577 -2593.8437 0 406800 -2593.8437 -2593.8437 -4.7438173e-05 -0.00050062251 0.00019620067 0.00016210732 -2593.8437 0 406900 -2593.8437 -2593.8437 -1.3994883e-05 -9.9716631e-06 -2.9920638e-05 -2.0923484e-06 -2593.8437 0 407000 -2593.8437 -2593.8437 -1.506433e-08 -2.7902477e-09 1.5856348e-07 -2.0096622e-07 -2593.8437 0 407052 -2593.8437 -2593.8437 -2.0404467e-08 -8.821682e-08 2.2227636e-08 4.7757844e-09 -2593.8437 0 Loop time of 2.33955 on 1 procs for 864 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 = -2593.84305925 -2593.84370757 -2593.84370757 Force two-norm initial, final = 1.71983 7.11386e-11 Force max component initial, final = 1.62728 5.91034e-11 Final line search alpha, max atom move = 1 5.91034e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8025 | 1.8025 | 1.8025 | 0.0 | 77.05 Neigh | 0.21771 | 0.21771 | 0.21771 | 0.0 | 9.31 Comm | 0.085728 | 0.085728 | 0.085728 | 0.0 | 3.66 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.05 Other | | 0.2323 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407052 -2594.1385 -2594.1385 -2369.7517 983.23361 -797.24045 -7295.2483 -2594.1385 0 407100 -2594.1444 -2594.1444 -54.913983 -56.378232 -45.794668 -62.569048 -2594.1444 0 407200 -2594.1448 -2594.1448 -51.113071 -94.969406 -16.556384 -41.813423 -2594.1448 0 407300 -2594.1448 -2594.1448 9.4857123 12.766906 8.4276803 7.2625505 -2594.1448 0 407400 -2594.1448 -2594.1448 -1.463112 -4.0384401 -3.7063975 3.3555015 -2594.1448 0 407500 -2594.1448 -2594.1448 0.017779809 -0.030353514 -0.042625047 0.12631799 -2594.1448 0 407600 -2594.1448 -2594.1448 0.0026494766 0.00081883796 0.0023481432 0.0047814486 -2594.1448 0 407700 -2594.1448 -2594.1448 5.4977394e-05 0.00041289597 0.00039444432 -0.00064240811 -2594.1448 0 407721 -2594.1448 -2594.1448 4.9852808e-06 6.9776631e-06 6.1245785e-05 -5.3267605e-05 -2594.1448 0 Loop time of 1.38564 on 1 procs for 669 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 = -2594.13845503 -2594.1447651 -2594.1447651 Force two-norm initial, final = 5.20483 5.7671e-08 Force max component initial, final = 4.88768 4.10297e-08 Final line search alpha, max atom move = 1 4.10297e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 74.95 Neigh | 0.15753 | 0.15753 | 0.15753 | 0.0 | 11.37 Comm | 0.04792 | 0.04792 | 0.04792 | 0.0 | 3.46 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.05 Other | | 0.1408 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 143 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 : 407721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407721 -2594.6344 -2594.6344 -3851.8268 1527.9747 -1158.0291 -11925.426 -2594.6344 0 407800 -2594.6519 -2594.6519 64.274406 95.316417 34.903467 62.603334 -2594.6519 0 407900 -2594.6522 -2594.6522 -8.2402565 -21.088982 -15.635413 12.003625 -2594.6522 0 408000 -2594.6522 -2594.6522 -13.855643 -24.781539 -17.09636 0.31096916 -2594.6522 0 408100 -2594.6522 -2594.6522 1.8119417 1.4614454 2.0900286 1.8843511 -2594.6522 0 408200 -2594.6522 -2594.6522 -0.083041858 0.019999659 0.018634422 -0.28775965 -2594.6522 0 408300 -2594.6522 -2594.6522 0.10294574 0.067876619 0.19114254 0.049818051 -2594.6522 0 408377 -2594.6522 -2594.6522 0.055142596 0.050808986 0.030286398 0.084332404 -2594.6522 0 Loop time of 2.3496 on 1 procs for 656 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 = -2594.63444993 -2594.65217576 -2594.65217576 Force two-norm initial, final = 8.50397 7.60143e-05 Force max component initial, final = 7.98898 5.64955e-05 Final line search alpha, max atom move = 1 5.64955e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6581 | 1.6581 | 1.6581 | 0.0 | 70.57 Neigh | 0.35445 | 0.35445 | 0.35445 | 0.0 | 15.09 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 4.94 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.03 Other | | 0.2199 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 144 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 : 408377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408377 -2595.3321 -2595.3321 -5372.1244 1958.1356 -1619.3153 -16455.194 -2595.3321 0 408400 -2595.3616 -2595.3616 -1309.2467 -2564.1596 -2124.6952 761.1146 -2595.3616 0 408500 -2595.3659 -2595.3659 392.07349 644.06027 262.6428 269.51741 -2595.3659 0 408600 -2595.3662 -2595.3662 7.5594083 -0.86115865 6.6292822 16.910101 -2595.3662 0 408700 -2595.3662 -2595.3662 -3.0838043 -14.525231 0.88148588 4.3923324 -2595.3662 0 408800 -2595.3662 -2595.3662 0.58077525 0.20179254 2.067029 -0.52649576 -2595.3662 0 408900 -2595.3662 -2595.3662 -0.14864865 0.14588105 -0.22922555 -0.36260146 -2595.3662 0 408962 -2595.3662 -2595.3662 -0.1992129 -0.29964151 0.10438541 -0.40238261 -2595.3662 0 Loop time of 1.25774 on 1 procs for 585 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 = -2595.33211916 -2595.36618676 -2595.36618676 Force two-norm initial, final = 11.7268 0.000392642 Force max component initial, final = 11.0216 0.000269516 Final line search alpha, max atom move = 1 0.000269516 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85732 | 0.85732 | 0.85732 | 0.0 | 68.16 Neigh | 0.22371 | 0.22371 | 0.22371 | 0.0 | 17.79 Comm | 0.051422 | 0.051422 | 0.051422 | 0.0 | 4.09 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1244 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 190 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 : 408962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408962 -2596.2292 -2596.2292 -6836.6671 2274.855 -2091.8141 -20693.042 -2596.2292 0 409000 -2596.2812 -2596.2812 -261.33673 933.93107 -588.15599 -1129.7853 -2596.2812 0 409100 -2596.2841 -2596.2841 9.638022 -19.381686 -2.147318 50.44307 -2596.2841 0 409200 -2596.2842 -2596.2842 -37.063088 -65.178921 -56.871087 10.860744 -2596.2842 0 409300 -2596.2842 -2596.2842 1.3093131 3.9366262 -4.8938029 4.885116 -2596.2842 0 409400 -2596.2842 -2596.2842 0.56215435 -3.5667919 0.7226467 4.5306083 -2596.2842 0 409500 -2596.2842 -2596.2842 0.20055315 0.088023266 0.30745009 0.2061861 -2596.2842 0 409600 -2596.2842 -2596.2842 0.29613703 0.45992647 0.5211203 -0.092635686 -2596.2842 0 409700 -2596.2842 -2596.2842 -0.14203668 -0.17847165 -0.13919147 -0.10844692 -2596.2842 0 409800 -2596.2842 -2596.2842 -0.000426801 -0.0015101115 -0.0020304293 0.0022601378 -2596.2842 0 409900 -2596.2842 -2596.2842 -3.2875075e-05 0.00037638466 -0.00021288884 -0.00026212105 -2596.2842 0 410000 -2596.2842 -2596.2842 -5.0117103e-07 -2.4468655e-06 7.6373307e-07 1.796193e-07 -2596.2842 0 410044 -2596.2842 -2596.2842 -2.2084854e-06 -3.0165075e-06 -2.6571342e-06 -9.5181442e-07 -2596.2842 0 Loop time of 2.79436 on 1 procs for 1082 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 = -2596.2292449 -2596.28419741 -2596.28419741 Force two-norm initial, final = 14.7404 2.78845e-09 Force max component initial, final = 13.8568 2.01927e-09 Final line search alpha, max atom move = 1 2.01927e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1867 | 2.1867 | 2.1867 | 0.0 | 78.26 Neigh | 0.26421 | 0.26421 | 0.26421 | 0.0 | 9.46 Comm | 0.078287 | 0.078287 | 0.078287 | 0.0 | 2.80 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.04 Other | | 0.2637 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 160 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 : 410044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410044 -2597.3163 -2597.3163 -7935.1307 2806.6338 -2403.0017 -24209.024 -2597.3163 0 410100 -2597.3918 -2597.3918 -467.40031 1127.7501 -1660.0526 -869.8985 -2597.3918 0 410200 -2597.3939 -2597.3939 -19.252758 -134.00684 126.61858 -50.37001 -2597.3939 0 410300 -2597.394 -2597.394 12.640798 39.331611 -28.809601 27.400384 -2597.394 0 410400 -2597.394 -2597.394 -1.3734952 -3.3771274 -2.9240006 2.1806423 -2597.394 0 410500 -2597.394 -2597.394 0.2314822 0.22953557 0.093956137 0.3709549 -2597.394 0 410600 -2597.394 -2597.394 -0.19597399 0.017086747 -0.27399583 -0.33101288 -2597.394 0 410700 -2597.394 -2597.394 -0.014110582 -0.014007662 -0.0030576221 -0.025266461 -2597.394 0 410743 -2597.394 -2597.394 -0.0030738405 -0.0087710245 -0.018196833 0.017746336 -2597.394 0 Loop time of 1.83575 on 1 procs for 699 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 = -2597.31634514 -2597.393969 -2597.393969 Force two-norm initial, final = 17.2717 1.84055e-05 Force max component initial, final = 16.2064 1.21779e-05 Final line search alpha, max atom move = 1 1.21779e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 65.86 Neigh | 0.37665 | 0.37665 | 0.37665 | 0.0 | 20.52 Comm | 0.087054 | 0.087054 | 0.087054 | 0.0 | 4.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.1621 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 268 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 : 410743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410743 -2598.5661 -2598.5661 -8900.8343 3095.1491 -2727.0113 -27070.641 -2598.5661 0 410800 -2598.661 -2598.661 284.50011 -3019.6346 1768.37 2104.7649 -2598.661 0 410900 -2598.6652 -2598.6652 -59.060608 -69.958812 -69.966879 -37.256133 -2598.6652 0 411000 -2598.6654 -2598.6654 14.58301 11.1386 21.024046 11.586383 -2598.6654 0 411100 -2598.6654 -2598.6654 -3.5877372 -16.51618 9.219015 -3.466047 -2598.6654 0 411200 -2598.6654 -2598.6654 -6.6681894 -14.209755 -3.3988519 -2.395961 -2598.6654 0 411300 -2598.6654 -2598.6654 0.17685538 1.153993 -0.11133599 -0.51209082 -2598.6654 0 411400 -2598.6654 -2598.6654 0.1553288 0.23286605 -4.9992474e-05 0.23317036 -2598.6654 0 411500 -2598.6654 -2598.6654 -0.0059508839 -0.0059699908 -0.0059997581 -0.0058829029 -2598.6654 0 411600 -2598.6654 -2598.6654 -2.6361542e-05 -2.3786998e-05 -3.0146908e-05 -2.5150719e-05 -2598.6654 0 411700 -2598.6654 -2598.6654 6.327705e-08 4.4358882e-07 1.8782137e-07 -4.4157904e-07 -2598.6654 0 411727 -2598.6654 -2598.6654 -1.1733694e-06 1.8632639e-07 4.2050697e-06 -7.9115042e-06 -2598.6654 0 Loop time of 2.10837 on 1 procs for 984 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 = -2598.56609343 -2598.66537691 -2598.66537691 Force two-norm initial, final = 19.3222 6.03498e-09 Force max component initial, final = 18.1158 5.29462e-09 Final line search alpha, max atom move = 1 5.29462e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5246 | 1.5246 | 1.5246 | 0.0 | 72.31 Neigh | 0.29683 | 0.29683 | 0.29683 | 0.0 | 14.08 Comm | 0.072115 | 0.072115 | 0.072115 | 0.0 | 3.42 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.05 Other | | 0.2136 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62723 ave 62723 max 62723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62723 Ave neighs/atom = 540.716 Neighbor list builds = 222 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 : 411727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411727 -2599.9249 -2599.9249 -9681.5145 3070.7056 -3278.6621 -28836.587 -2599.9249 0 411800 -2600.0366 -2600.0366 -1200.2797 -1222.7683 123.64326 -2501.7141 -2600.0366 0 411900 -2600.0381 -2600.0381 115.62134 338.53259 -46.395663 54.72708 -2600.0381 0 412000 -2600.0381 -2600.0381 -10.529505 -12.650882 -12.992522 -5.9451096 -2600.0381 0 412100 -2600.0381 -2600.0381 -34.146237 -30.82233 -47.162164 -24.454216 -2600.0381 0 412200 -2600.0381 -2600.0381 -0.23624938 0.40821142 -0.35535344 -0.76160612 -2600.0381 0 412295 -2600.0381 -2600.0381 -0.20426846 -0.20232798 0.088375831 -0.49885322 -2600.0381 0 Loop time of 1.30307 on 1 procs for 568 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 = -2599.92486851 -2600.03811848 -2600.03811848 Force two-norm initial, final = 20.5896 0.000555864 Force max component initial, final = 19.2901 0.000333723 Final line search alpha, max atom move = 1 0.000333723 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87701 | 0.87701 | 0.87701 | 0.0 | 67.30 Neigh | 0.22223 | 0.22223 | 0.22223 | 0.0 | 17.05 Comm | 0.054761 | 0.054761 | 0.054761 | 0.0 | 4.20 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Other | | 0.1483 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 176 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 : 412295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412295 -2601.2901 -2601.2901 -9416.1859 3118.0702 -3354.0803 -28012.548 -2601.2901 0 412300 -2601.3616 -2601.3616 -10055.205 -3638.7444 -9190.8105 -17336.06 -2601.3616 0 412400 -2601.3988 -2601.3988 -457.76781 -1078.0778 -762.67773 467.45213 -2601.3988 0 412500 -2601.3992 -2601.3992 -14.250368 -103.83536 52.567455 8.5168026 -2601.3992 0 412600 -2601.3993 -2601.3993 -14.84454 -3.8265694 -15.412765 -25.294285 -2601.3993 0 412700 -2601.3993 -2601.3993 -0.17677032 0.46853702 -1.8067922 0.80794419 -2601.3993 0 412800 -2601.3993 -2601.3993 -4.6307834 -1.7052991 -7.036074 -5.150977 -2601.3993 0 412900 -2601.3993 -2601.3993 0.36455053 0.36041881 0.18066168 0.55257109 -2601.3993 0 413000 -2601.3993 -2601.3993 -0.0059459039 0.016206855 -0.046072791 0.012028224 -2601.3993 0 413038 -2601.3993 -2601.3993 0.028089724 0.040599573 0.02452315 0.019146447 -2601.3993 0 Loop time of 2.17084 on 1 procs for 743 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 = -2601.29009681 -2601.39925556 -2601.39925556 Force two-norm initial, final = 20.0468 5.20316e-05 Force max component initial, final = 18.7313 2.71336e-05 Final line search alpha, max atom move = 1 2.71336e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 74.60 Neigh | 0.21955 | 0.21955 | 0.21955 | 0.0 | 10.11 Comm | 0.057468 | 0.057468 | 0.057468 | 0.0 | 2.65 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.04 Other | | 0.2732 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 182 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 : 413038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413038 -2602.4927 -2602.4927 -8316.8719 2744.5368 -3317.5313 -24377.621 -2602.4927 0 413100 -2602.5717 -2602.5717 -479.82283 -356.94339 -746.11314 -336.41197 -2602.5717 0 413200 -2602.5742 -2602.5742 16.49208 9.2732826 1.0417894 39.161167 -2602.5742 0 413300 -2602.5743 -2602.5743 40.080693 84.965184 -1.5938223 36.870716 -2602.5743 0 413400 -2602.5743 -2602.5743 -3.9347864 2.550748 -10.833225 -3.5218825 -2602.5743 0 413500 -2602.5743 -2602.5743 4.1663669 8.7067777 1.0985655 2.6937576 -2602.5743 0 413600 -2602.5743 -2602.5743 0.058746197 0.1686769 -0.035097543 0.042659238 -2602.5743 0 413700 -2602.5743 -2602.5743 -0.039042649 0.072468375 -0.048941595 -0.14065473 -2602.5743 0 413800 -2602.5743 -2602.5743 0.00057162082 0.0090478455 0.0068538494 -0.014186832 -2602.5743 0 413900 -2602.5743 -2602.5743 1.0230856e-05 1.1158552e-05 9.6943983e-06 9.8396191e-06 -2602.5743 0 413948 -2602.5743 -2602.5743 -1.2852947e-06 1.7020088e-06 4.2119092e-07 -5.9790839e-06 -2602.5743 0 Loop time of 2.42394 on 1 procs for 910 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 = -2602.49272176 -2602.57428499 -2602.57428499 Force two-norm initial, final = 17.4723 4.1896e-09 Force max component initial, final = 16.2945 3.99681e-09 Final line search alpha, max atom move = 1 3.99681e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7891 | 1.7891 | 1.7891 | 0.0 | 73.81 Neigh | 0.2905 | 0.2905 | 0.2905 | 0.0 | 11.98 Comm | 0.087329 | 0.087329 | 0.087329 | 0.0 | 3.60 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.05 Other | | 0.2556 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 196 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 : 413948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413948 -2603.3052 -2603.3052 -5304.3639 2502.6965 -2663.8792 -15751.909 -2603.3052 0 414000 -2603.3387 -2603.3387 543.35751 -266.71096 1517.4337 379.34975 -2603.3387 0 414100 -2603.3399 -2603.3399 -79.087629 -65.736015 -170.4812 -1.0456695 -2603.3399 0 414200 -2603.3399 -2603.3399 -4.7249063 4.688527 -3.5247708 -15.338475 -2603.3399 0 414300 -2603.3399 -2603.3399 -2.6399826 -1.582979 -6.7797336 0.44276489 -2603.3399 0 414400 -2603.3399 -2603.3399 -1.3219112 0.65875217 -1.3194073 -3.3050786 -2603.3399 0 414500 -2603.3399 -2603.3399 1.4062848 3.1696797 -2.3187784 3.3679531 -2603.3399 0 414600 -2603.3399 -2603.3399 -0.14440939 0.44970206 -0.71832538 -0.16460484 -2603.3399 0 414700 -2603.3399 -2603.3399 0.17631347 -0.22039565 0.3712451 0.37809096 -2603.3399 0 414714 -2603.3399 -2603.3399 0.054124565 -0.091919926 0.1369664 0.11732722 -2603.3399 0 Loop time of 2.82503 on 1 procs for 766 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 = -2603.30520897 -2603.33994597 -2603.33994597 Force two-norm initial, final = 11.4316 0.00027932 Force max component initial, final = 10.5255 9.15098e-05 Final line search alpha, max atom move = 1 9.15098e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7874 | 1.7874 | 1.7874 | 0.0 | 63.27 Neigh | 0.64396 | 0.64396 | 0.64396 | 0.0 | 22.79 Comm | 0.14414 | 0.14414 | 0.14414 | 0.0 | 5.10 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.03 Other | | 0.2483 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 216 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 : 414714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414714 -2603.4948 -2603.4948 -1106.6568 1710.336 -1607.1198 -3423.1865 -2603.4948 0 414800 -2603.4964 -2603.4964 -19.994951 -24.434819 -24.06397 -11.486063 -2603.4964 0 414900 -2603.4965 -2603.4965 4.6184023 1.9325341 7.9078851 4.0147876 -2603.4965 0 415000 -2603.4965 -2603.4965 -2.1473736 -0.28873474 -2.095919 -4.057467 -2603.4965 0 415100 -2603.4965 -2603.4965 0.0003306469 -0.012127044 0.0035185981 0.0096003862 -2603.4965 0 415200 -2603.4965 -2603.4965 9.1622435e-06 0.00043399091 -0.00012855208 -0.0002779521 -2603.4965 0 415222 -2603.4965 -2603.4965 0.00015342146 0.0011269914 0.00047310872 -0.0011398357 -2603.4965 0 Loop time of 1.14197 on 1 procs for 508 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 = -2603.49482789 -2603.49646015 -2603.49646015 Force two-norm initial, final = 2.88944 1.13988e-06 Force max component initial, final = 2.28693 7.61501e-07 Final line search alpha, max atom move = 1 7.61501e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84639 | 0.84639 | 0.84639 | 0.0 | 74.12 Neigh | 0.11555 | 0.11555 | 0.11555 | 0.0 | 10.12 Comm | 0.040799 | 0.040799 | 0.040799 | 0.0 | 3.57 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.05 Other | | 0.1385 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 96 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 : 415222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415222 -2602.9606 -2602.9606 3947.0368 778.15035 -270.60352 11333.563 -2602.9606 0 415300 -2602.9767 -2602.9767 33.295406 1.6984989 71.35349 26.834229 -2602.9767 0 415400 -2602.9768 -2602.9768 0.94377135 -0.87747114 7.4883408 -3.7795556 -2602.9768 0 415500 -2602.9768 -2602.9768 8.2773213 0.67720444 17.083945 7.0708141 -2602.9768 0 415600 -2602.9768 -2602.9768 1.1561818 -4.5387615 1.1349765 6.8723305 -2602.9768 0 415700 -2602.9768 -2602.9768 0.42954928 0.74071984 0.40003109 0.14789691 -2602.9768 0 415800 -2602.9768 -2602.9768 -0.34414628 -0.6372092 -0.3567765 -0.038453147 -2602.9768 0 415828 -2602.9768 -2602.9768 -0.019114981 0.071399941 0.11846401 -0.24720889 -2602.9768 0 Loop time of 1.91863 on 1 procs for 606 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 = -2602.96063554 -2602.9768282 -2602.9768282 Force two-norm initial, final = 8.05061 0.000229139 Force max component initial, final = 7.57131 0.000165141 Final line search alpha, max atom move = 1 0.000165141 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 78.28 Neigh | 0.21023 | 0.21023 | 0.21023 | 0.0 | 10.96 Comm | 0.049759 | 0.049759 | 0.049759 | 0.0 | 2.59 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.04 Other | | 0.1558 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 157 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 : 415828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415828 -2601.8201 -2601.8201 8510.0413 -277.03235 1072.3696 24734.787 -2601.8201 0 415900 -2601.8926 -2601.8926 361.48179 1443.2571 8.1882609 -367 -2601.8926 0 416000 -2601.8939 -2601.8939 41.80666 76.751627 88.886759 -40.218407 -2601.8939 0 416100 -2601.8939 -2601.8939 -13.657238 -36.340161 -16.750176 12.118622 -2601.8939 0 416200 -2601.8939 -2601.8939 3.7790976 5.5541696 6.7460631 -0.96293976 -2601.8939 0 416300 -2601.8939 -2601.8939 1.4160391 2.5018606 0.7296203 1.0166365 -2601.8939 0 416400 -2601.8939 -2601.8939 0.012573155 0.038149185 -0.01160186 0.011172141 -2601.8939 0 416500 -2601.8939 -2601.8939 0.0039208303 0.00068041397 0.0038201121 0.0072619649 -2601.8939 0 416600 -2601.8939 -2601.8939 -3.5881801e-06 -2.5878879e-05 -2.8574131e-05 4.368847e-05 -2601.8939 0 416700 -2601.8939 -2601.8939 -2.5131167e-07 -8.8445632e-08 -3.9745418e-07 -2.6803519e-07 -2601.8939 0 416727 -2601.8939 -2601.8939 -3.6389744e-07 2.732987e-09 -4.6867301e-07 -6.2575228e-07 -2601.8939 0 Loop time of 2.57435 on 1 procs for 899 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 = -2601.82006619 -2601.89388892 -2601.89388892 Force two-norm initial, final = 17.5467 5.40006e-10 Force max component initial, final = 16.5262 4.18059e-10 Final line search alpha, max atom move = 1 4.18059e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8958 | 1.8958 | 1.8958 | 0.0 | 73.64 Neigh | 0.27253 | 0.27253 | 0.27253 | 0.0 | 10.59 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 5.15 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.05 Other | | 0.272 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 177 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 : 416727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416727 -2600.3357 -2600.3357 11504.294 -1600.5327 1933.9412 34179.474 -2600.3357 0 416800 -2600.464 -2600.464 318.70359 -470.00832 376.53082 1049.5883 -2600.464 0 416900 -2600.4683 -2600.4683 224.13148 142.21982 330.73728 199.43735 -2600.4683 0 417000 -2600.4683 -2600.4683 -6.8207482 -27.624288 5.6878025 1.4742409 -2600.4683 0 417100 -2600.4683 -2600.4683 -2.4671563 -0.21784056 -9.5237197 2.3400913 -2600.4683 0 417200 -2600.4683 -2600.4683 -4.8319058 2.9495429 -6.9572324 -10.488028 -2600.4683 0 417300 -2600.4683 -2600.4683 0.81892243 0.61850075 1.3909307 0.44733582 -2600.4683 0 417400 -2600.4683 -2600.4683 -0.14358311 -0.16031751 0.14450138 -0.41493321 -2600.4683 0 417500 -2600.4683 -2600.4683 -0.0014877495 -0.00065219194 0.017900097 -0.021711154 -2600.4683 0 417502 -2600.4683 -2600.4683 0.0007512539 0.0023564407 -0.00019467083 9.1991809e-05 -2600.4683 0 Loop time of 1.874 on 1 procs for 775 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 = -2600.33573009 -2600.46832056 -2600.46832056 Force two-norm initial, final = 24.2471 2.41906e-06 Force max component initial, final = 22.8431 1.57572e-06 Final line search alpha, max atom move = 1 1.57572e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2836 | 1.2836 | 1.2836 | 0.0 | 68.50 Neigh | 0.29188 | 0.29188 | 0.29188 | 0.0 | 15.58 Comm | 0.079159 | 0.079159 | 0.079159 | 0.0 | 4.22 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.05 Other | | 0.2182 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 417502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417502 -2598.7543 -2598.7543 12870.103 -2082.4685 2361.2905 38331.487 -2598.7543 0 417600 -2598.915 -2598.915 661.31997 52.331257 1173.2436 758.38504 -2598.915 0 417700 -2598.9164 -2598.9164 28.686865 100.56268 -230.19846 215.69637 -2598.9164 0 417800 -2598.9164 -2598.9164 19.010672 -6.3847897 -15.13265 78.549455 -2598.9164 0 417900 -2598.9164 -2598.9164 -0.055820875 -0.29698663 0.200521 -0.070996995 -2598.9164 0 418000 -2598.9164 -2598.9164 -0.0020545156 -0.011404278 0.00078916768 0.0044515636 -2598.9164 0 418021 -2598.9164 -2598.9164 0.0061577694 -0.017279117 0.057181324 -0.021428899 -2598.9164 0 Loop time of 1.95785 on 1 procs for 519 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 = -2598.75432553 -2598.91639242 -2598.91639242 Force two-norm initial, final = 27.191 4.30777e-05 Force max component initial, final = 25.6281 3.82458e-05 Final line search alpha, max atom move = 1 3.82458e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2762 | 1.2762 | 1.2762 | 0.0 | 65.18 Neigh | 0.39309 | 0.39309 | 0.39309 | 0.0 | 20.08 Comm | 0.10938 | 0.10938 | 0.10938 | 0.0 | 5.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.03 Other | | 0.1785 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 166 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 : 418021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418021 -2597.2373 -2597.2373 12560.188 -2907.6041 2362.9827 38225.186 -2597.2373 0 418100 -2597.3944 -2597.3944 1249.3002 -540.28343 2352.4718 1935.7122 -2597.3944 0 418200 -2597.3964 -2597.3964 -37.899697 -30.482858 -70.260433 -12.955801 -2597.3964 0 418300 -2597.3964 -2597.3964 -29.742976 -96.423526 -33.236155 40.430754 -2597.3964 0 418400 -2597.3964 -2597.3964 -1.9469353 -1.5942973 -4.6343363 0.38782773 -2597.3964 0 418500 -2597.3964 -2597.3964 0.35384008 0.29394012 0.51549019 0.25208994 -2597.3964 0 418600 -2597.3964 -2597.3964 -0.067003093 -0.12589386 0.03253399 -0.10764941 -2597.3964 0 418700 -2597.3964 -2597.3964 -0.0023056988 -0.0079323982 0.0012553947 -0.00024009302 -2597.3964 0 418800 -2597.3964 -2597.3964 -7.6720678e-05 -8.2466156e-05 -7.4416885e-05 -7.3278993e-05 -2597.3964 0 418900 -2597.3964 -2597.3964 4.6248549e-08 1.9372801e-07 7.6279296e-08 -1.3126165e-07 -2597.3964 0 418916 -2597.3964 -2597.3964 -1.8499798e-08 -8.1977549e-08 -4.3444325e-10 2.6912599e-08 -2597.3964 0 Loop time of 3.04701 on 1 procs for 895 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 = -2597.23733096 -2597.39640077 -2597.39640077 Force two-norm initial, final = 27.1364 7.0872e-11 Force max component initial, final = 25.5686 5.48654e-11 Final line search alpha, max atom move = 1 5.48654e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1294 | 2.1294 | 2.1294 | 0.0 | 69.89 Neigh | 0.59514 | 0.59514 | 0.59514 | 0.0 | 19.53 Comm | 0.066593 | 0.066593 | 0.066593 | 0.0 | 2.19 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.03 Other | | 0.2546 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 220 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 : 418916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418916 -2595.8684 -2595.8684 11939.176 -2801.6254 2502.8644 36116.289 -2595.8684 0 419000 -2596.0049 -2596.0049 181.95564 71.29579 335.04203 139.52909 -2596.0049 0 419100 -2596.0064 -2596.0064 -121.0855 -235.62142 -67.952121 -59.68296 -2596.0064 0 419200 -2596.0064 -2596.0064 -24.72027 45.7169 -98.649786 -21.227924 -2596.0064 0 419300 -2596.0064 -2596.0064 -1.0949605 -3.776571 -1.3047202 1.7964097 -2596.0064 0 419400 -2596.0064 -2596.0064 -1.5017075 -2.621892 -0.75081853 -1.1324121 -2596.0064 0 419500 -2596.0064 -2596.0064 -0.87893908 -0.10294358 -1.8793536 -0.65452005 -2596.0064 0 419600 -2596.0064 -2596.0064 0.13942151 0.4259531 -0.065183552 0.057494973 -2596.0064 0 419700 -2596.0064 -2596.0064 -0.010699011 0.0021312519 -0.013497862 -0.020730424 -2596.0064 0 419800 -2596.0064 -2596.0064 -8.748399e-06 0.00055595098 0.00046484053 -0.0010470367 -2596.0064 0 419900 -2596.0064 -2596.0064 -2.7247844e-07 2.5445159e-06 -9.8725381e-07 -2.3746974e-06 -2596.0064 0 419990 -2596.0064 -2596.0064 -2.7133963e-07 -2.0202685e-08 -1.6609794e-07 -6.2771826e-07 -2596.0064 0 Loop time of 3.35553 on 1 procs for 1074 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 = -2595.86836509 -2596.00640455 -2596.00640455 Force two-norm initial, final = 25.5982 4.51006e-10 Force max component initial, final = 24.169 4.20056e-10 Final line search alpha, max atom move = 1 4.20056e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4696 | 2.4696 | 2.4696 | 0.0 | 73.60 Neigh | 0.41177 | 0.41177 | 0.41177 | 0.0 | 12.27 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 4.01 Output | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.04 Other | | 0.3378 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 175 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 : 419990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419990 -2594.6894 -2594.6894 10170.454 -2829.7244 2015.8538 31325.234 -2594.6894 0 420000 -2594.7747 -2594.7747 3632.0515 8739.7349 -759.39606 2915.8156 -2594.7747 0 420100 -2594.7953 -2594.7953 -135.53076 -170.04357 -172.09828 -64.450433 -2594.7953 0 420200 -2594.7956 -2594.7956 -170.884 -110.1637 -189.52472 -212.96359 -2594.7956 0 420300 -2594.7956 -2594.7956 14.87094 39.028083 -47.926518 53.511256 -2594.7956 0 420400 -2594.7956 -2594.7956 -5.760927 -2.0734543 -6.5961318 -8.613195 -2594.7956 0 420500 -2594.7956 -2594.7956 0.45133356 1.644473 -0.39469511 0.10422284 -2594.7956 0 420600 -2594.7956 -2594.7956 0.25229246 -0.63555125 0.50547291 0.88695573 -2594.7956 0 420628 -2594.7956 -2594.7956 0.41864321 -0.12777435 -0.33157287 1.7152768 -2594.7956 0 Loop time of 1.79281 on 1 procs for 638 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 = -2594.68942085 -2594.79564766 -2594.79564766 Force two-norm initial, final = 22.2332 0.00123983 Force max component initial, final = 20.9722 0.00114835 Final line search alpha, max atom move = 1 0.00114835 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.166 | 1.166 | 1.166 | 0.0 | 65.04 Neigh | 0.37966 | 0.37966 | 0.37966 | 0.0 | 21.18 Comm | 0.074411 | 0.074411 | 0.074411 | 0.0 | 4.15 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.1718 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 218 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 : 420628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420628 -2593.7088 -2593.7088 8643.3026 -2541.7391 1717.3894 26754.258 -2593.7088 0 420700 -2593.7838 -2593.7838 -1644.2415 -1388.4114 -904.04472 -2640.2683 -2593.7838 0 420800 -2593.7851 -2593.7851 22.753853 22.929869 69.47306 -24.141369 -2593.7851 0 420900 -2593.7851 -2593.7851 11.686135 43.901042 -21.02232 12.179684 -2593.7851 0 421000 -2593.7851 -2593.7851 -7.5772315 -11.958693 1.5520361 -12.325038 -2593.7851 0 421100 -2593.7851 -2593.7851 -0.1987364 0.19009249 -0.19145177 -0.59484991 -2593.7851 0 421200 -2593.7851 -2593.7851 0.20614628 0.14164678 0.45136359 0.025428461 -2593.7851 0 421300 -2593.7851 -2593.7851 -0.39615183 -0.55698725 -0.27720479 -0.35426345 -2593.7851 0 421400 -2593.7851 -2593.7851 0.020148889 -0.04437746 0.052158595 0.052665532 -2593.7851 0 421500 -2593.7851 -2593.7851 0.030832421 0.0072142957 0.0052563111 0.080026657 -2593.7851 0 421600 -2593.7851 -2593.7851 0.019563159 0.030613434 0.0037669201 0.024309123 -2593.7851 0 421700 -2593.7851 -2593.7851 -0.011247593 -0.011480475 -0.010680635 -0.01158167 -2593.7851 0 421795 -2593.7851 -2593.7851 -1.2955923e-06 -7.4463606e-07 -1.6388313e-06 -1.5033097e-06 -2593.7851 0 Loop time of 2.30545 on 1 procs for 1167 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 = -2593.70881262 -2593.78509062 -2593.78509062 Force two-norm initial, final = 18.9588 1.75215e-09 Force max component initial, final = 17.919 1.09797e-09 Final line search alpha, max atom move = 1 1.09797e-09 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 79.59 Neigh | 0.14597 | 0.14597 | 0.14597 | 0.0 | 6.33 Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 4.41 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.06 Other | | 0.2213 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 141 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 : 421795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421795 -2592.9305 -2592.9305 6795.2032 -2071.1437 1333.6094 21123.144 -2592.9305 0 421800 -2592.9612 -2592.9612 -12215.143 -12146.573 -9349.7413 -15149.116 -2592.9612 0 421900 -2592.9792 -2592.9792 -275.77444 -573.70441 132.23912 -385.85804 -2592.9792 0 422000 -2592.9793 -2592.9793 -17.46994 -23.228712 -8.3220897 -20.859019 -2592.9793 0 422100 -2592.9793 -2592.9793 1.5965588 23.049347 -5.3579042 -12.901767 -2592.9793 0 422200 -2592.9793 -2592.9793 -0.39348345 0.0051982986 -0.66967455 -0.51597409 -2592.9793 0 422300 -2592.9793 -2592.9793 -0.20910824 -0.054050762 0.11092326 -0.68419723 -2592.9793 0 422400 -2592.9793 -2592.9793 -0.059548343 -0.16382997 0.018055077 -0.032870135 -2592.9793 0 422500 -2592.9793 -2592.9793 -0.15657137 -0.18064341 -0.166069 -0.12300168 -2592.9793 0 422551 -2592.9793 -2592.9793 0.0133711 0.015392637 0.11236117 -0.08764051 -2592.9793 0 Loop time of 2.15464 on 1 procs for 756 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 = -2592.93045614 -2592.97932696 -2592.97932696 Force two-norm initial, final = 14.9803 9.66042e-05 Force max component initial, final = 14.1523 7.53001e-05 Final line search alpha, max atom move = 1 7.53001e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6625 | 1.6625 | 1.6625 | 0.0 | 77.16 Neigh | 0.22094 | 0.22094 | 0.22094 | 0.0 | 10.25 Comm | 0.055111 | 0.055111 | 0.055111 | 0.0 | 2.56 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.04 Other | | 0.215 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 143 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 : 422551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422551 -2592.3504 -2592.3504 4926.2594 -1839.9801 919.40479 15699.353 -2592.3504 0 422600 -2592.377 -2592.377 16.848996 154.61058 329.28229 -433.34588 -2592.377 0 422700 -2592.3778 -2592.3778 -32.315302 -29.488444 -92.870178 25.412715 -2592.3778 0 422800 -2592.3778 -2592.3778 -2.0632548 -7.203623 -5.7446591 6.7585176 -2592.3778 0 422900 -2592.3778 -2592.3778 -1.4807369 -2.7878291 -5.3749078 3.7205263 -2592.3778 0 423000 -2592.3778 -2592.3778 0.16385575 0.34560284 0.23059135 -0.084626934 -2592.3778 0 423100 -2592.3778 -2592.3778 0.1062576 0.10908387 0.16924178 0.040447159 -2592.3778 0 423200 -2592.3778 -2592.3778 0.0065522715 -0.023214216 0.0077475371 0.035123494 -2592.3778 0 423300 -2592.3778 -2592.3778 -0.0026167002 -0.0027811583 -0.0030440061 -0.0020249362 -2592.3778 0 423400 -2592.3778 -2592.3778 -2.3565153e-06 -6.6399045e-06 -8.9430086e-06 8.5133673e-06 -2592.3778 0 423500 -2592.3778 -2592.3778 2.6320067e-07 5.8864393e-07 1.2358808e-07 7.7369994e-08 -2592.3778 0 423536 -2592.3778 -2592.3778 1.8685058e-07 9.877733e-08 4.6141915e-08 4.1563251e-07 -2592.3778 0 Loop time of 3.01038 on 1 procs for 985 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 = -2592.35037023 -2592.37777324 -2592.37777324 Force two-norm initial, final = 11.1493 2.96166e-10 Force max component initial, final = 10.5214 2.78547e-10 Final line search alpha, max atom move = 1 2.78547e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2227 | 2.2227 | 2.2227 | 0.0 | 73.84 Neigh | 0.35509 | 0.35509 | 0.35509 | 0.0 | 11.80 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 3.77 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.013383 | 0.013383 | 0.013383 | 0.0 | 0.44 Other | | 0.3053 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 142 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 : 423536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423536 -2591.965 -2591.965 3318.1254 -1191.2258 663.97775 10481.624 -2591.965 0 423600 -2591.9771 -2591.9771 -137.11228 -272.39358 -77.123913 -61.819346 -2591.9771 0 423700 -2591.9774 -2591.9774 10.025925 -13.736807 -53.400049 97.214632 -2591.9774 0 423800 -2591.9774 -2591.9774 -69.911981 -10.442103 -106.36579 -92.928052 -2591.9774 0 423900 -2591.9774 -2591.9774 -7.2558051 -16.556746 4.2835665 -9.4942362 -2591.9774 0 424000 -2591.9774 -2591.9774 0.05695233 -0.076324572 -0.029084521 0.27626608 -2591.9774 0 424100 -2591.9774 -2591.9774 -0.12671025 -0.61183 0.13927235 0.092426898 -2591.9774 0 424200 -2591.9774 -2591.9774 0.053035107 -0.012087168 0.049381328 0.12181116 -2591.9774 0 424300 -2591.9774 -2591.9774 0.00034603428 -0.00032633485 1.5456234e-05 0.0013489815 -2591.9774 0 424400 -2591.9774 -2591.9774 4.5082763e-07 1.3559707e-06 -4.8234341e-07 4.7885562e-07 -2591.9774 0 424500 -2591.9774 -2591.9774 7.9707076e-07 4.1080266e-07 5.354767e-07 1.4449329e-06 -2591.9774 0 424558 -2591.9774 -2591.9774 2.3236685e-08 2.2253897e-09 2.3748605e-08 4.373606e-08 -2591.9774 0 Loop time of 2.99867 on 1 procs for 1022 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 = -2591.96503309 -2591.97739139 -2591.97739139 Force two-norm initial, final = 7.43649 5.18163e-11 Force max component initial, final = 7.02604 2.93171e-11 Final line search alpha, max atom move = 1 2.93171e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2845 | 2.2845 | 2.2845 | 0.0 | 76.18 Neigh | 0.33235 | 0.33235 | 0.33235 | 0.0 | 11.08 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 3.43 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.04 Other | | 0.2777 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 159 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 : 424558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424558 -2591.772 -2591.772 1725.9305 -437.15696 329.03414 5285.9143 -2591.772 0 424600 -2591.7751 -2591.7751 -440.33244 -581.09612 -125.00511 -614.8961 -2591.7751 0 424700 -2591.7752 -2591.7752 -4.3288719 -6.2124707 9.9137982 -16.687943 -2591.7752 0 424800 -2591.7752 -2591.7752 -10.933931 -15.254789 -7.8629323 -9.6840718 -2591.7752 0 424900 -2591.7752 -2591.7752 0.86703293 1.3125282 0.032214238 1.2563563 -2591.7752 0 425000 -2591.7752 -2591.7752 0.00019875946 0.00014243626 0.001411025 -0.00095718291 -2591.7752 0 425100 -2591.7752 -2591.7752 1.8891743e-06 2.173605e-06 6.8262421e-06 -3.3323242e-06 -2591.7752 0 425183 -2591.7752 -2591.7752 9.5754364e-08 1.964198e-07 1.3985726e-08 7.6857571e-08 -2591.7752 0 Loop time of 1.27886 on 1 procs for 625 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 = -2591.77203065 -2591.77520525 -2591.77520525 Force two-norm initial, final = 3.73894 1.5141e-10 Force max component initial, final = 3.54377 1.31694e-10 Final line search alpha, max atom move = 1 1.31694e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99946 | 0.99946 | 0.99946 | 0.0 | 78.15 Neigh | 0.11464 | 0.11464 | 0.11464 | 0.0 | 8.96 Comm | 0.046233 | 0.046233 | 0.046233 | 0.0 | 3.62 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.1176 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425183 -2591.7686 -2591.7686 27.046956 -58.652104 51.675614 88.117358 -2591.7686 0 425200 -2591.7686 -2591.7686 -3.0634446 -9.2002217 -0.61858868 0.62847647 -2591.7686 0 425300 -2591.7686 -2591.7686 -1.2437351 -2.2693916 -1.1562097 -0.30560402 -2591.7686 0 425400 -2591.7686 -2591.7686 0.34964584 -0.3320255 1.1026467 0.27831629 -2591.7686 0 425500 -2591.7686 -2591.7686 0.03036986 0.40448662 0.13740196 -0.450779 -2591.7686 0 425600 -2591.7686 -2591.7686 0.0077150605 0.0087424277 0.0083228927 0.0060798612 -2591.7686 0 Loop time of 1.23776 on 1 procs for 417 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 = -2591.76863491 -2591.76863814 -2591.76863814 Force two-norm initial, final = 0.0886099 1.18756e-05 Force max component initial, final = 0.0590798 5.86153e-06 Final line search alpha, max atom move = 1 5.86153e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 85.33 Neigh | 0.013382 | 0.013382 | 0.013382 | 0.0 | 1.08 Comm | 0.042831 | 0.042831 | 0.042831 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.04 Other | | 0.1248 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425600 -2591.9563 -2591.9563 -1445.3606 652.33003 -287.35739 -4701.0546 -2591.9563 0 425700 -2591.959 -2591.959 24.051542 113.20406 118.59072 -159.64015 -2591.959 0 425800 -2591.959 -2591.959 2.1031463 12.536667 -3.1730033 -3.0542252 -2591.959 0 425900 -2591.959 -2591.959 -0.44507368 -4.8443046 1.5064729 2.0026106 -2591.959 0 426000 -2591.959 -2591.959 -0.02310501 -0.061232102 0.0090651971 -0.017148124 -2591.959 0 426100 -2591.959 -2591.959 0.023540514 0.0076569717 0.080839348 -0.017874777 -2591.959 0 426200 -2591.959 -2591.959 0.0018186498 0.0063463589 -0.0046967607 0.0038063511 -2591.959 0 426300 -2591.959 -2591.959 0.0010587032 0.0014213663 -0.0048181076 0.006572851 -2591.959 0 426400 -2591.959 -2591.959 -2.6734578e-06 -4.4631412e-06 -3.6710817e-06 1.1384936e-07 -2591.959 0 426500 -2591.959 -2591.959 3.4035672e-07 6.5585949e-07 3.9134179e-07 -2.6131108e-08 -2591.959 0 426515 -2591.959 -2591.959 -1.0183697e-07 -9.7281565e-08 -6.6947311e-08 -1.4128202e-07 -2591.959 0 Loop time of 2.69385 on 1 procs for 915 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 = -2591.95633216 -2591.95896459 -2591.95896459 Force two-norm initial, final = 3.34607 1.58888e-10 Force max component initial, final = 3.15191 9.47253e-11 Final line search alpha, max atom move = 1 9.47253e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1412 | 2.1412 | 2.1412 | 0.0 | 79.49 Neigh | 0.13435 | 0.13435 | 0.13435 | 0.0 | 4.99 Comm | 0.090795 | 0.090795 | 0.090795 | 0.0 | 3.37 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.3262 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426515 -2592.335 -2592.335 -3001.9942 1098.8022 -578.73371 -9526.0513 -2592.335 0 426600 -2592.3458 -2592.3458 -787.54891 -426.22033 -735.41818 -1201.0082 -2592.3458 0 426700 -2592.346 -2592.346 -33.664182 -1.1119962 -28.19136 -71.68919 -2592.346 0 426800 -2592.346 -2592.346 6.1717863 4.1653274 5.9610407 8.3889907 -2592.346 0 426900 -2592.346 -2592.346 3.6840907 6.280368 2.7714939 2.0004102 -2592.346 0 427000 -2592.346 -2592.346 0.28788891 0.56150106 -1.0007686 1.3029343 -2592.346 0 427100 -2592.346 -2592.346 0.42058697 0.75739877 0.7598871 -0.25552497 -2592.346 0 427200 -2592.346 -2592.346 0.79614669 0.2307015 0.18556444 1.9721741 -2592.346 0 427215 -2592.346 -2592.346 -0.70037485 -0.40331485 -0.82185851 -0.87595118 -2592.346 0 Loop time of 2.51577 on 1 procs for 700 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 = -2592.33501855 -2592.34596315 -2592.34596315 Force two-norm initial, final = 6.75953 0.00107311 Force max component initial, final = 6.3865 0.00058726 Final line search alpha, max atom move = 1 0.00058726 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8442 | 1.8442 | 1.8442 | 0.0 | 73.31 Neigh | 0.40788 | 0.40788 | 0.40788 | 0.0 | 16.21 Comm | 0.054731 | 0.054731 | 0.054731 | 0.0 | 2.18 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.03 Other | | 0.208 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 186 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 : 427215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427215 -2592.908 -2592.908 -4495.2747 1516.8264 -829.14291 -14173.508 -2592.908 0 427300 -2592.9323 -2592.9323 -632.87808 -759.89815 -640.9518 -497.78431 -2592.9323 0 427400 -2592.9327 -2592.9327 -54.895506 44.12396 -131.06264 -77.747841 -2592.9327 0 427500 -2592.9327 -2592.9327 1.1714321 6.5209876 1.7190404 -4.7257317 -2592.9327 0 427600 -2592.9327 -2592.9327 4.3729236 1.7819302 12.522076 -1.1852358 -2592.9327 0 427700 -2592.9327 -2592.9327 0.6776506 1.429308 0.75498857 -0.15134481 -2592.9327 0 427800 -2592.9327 -2592.9327 0.040186499 0.17320206 -0.14259791 0.089955349 -2592.9327 0 427900 -2592.9327 -2592.9327 0.0068713999 0.010984139 -0.0037464222 0.013376483 -2592.9327 0 428000 -2592.9327 -2592.9327 -2.783824e-05 1.8920416e-05 6.1654404e-05 -0.00016408954 -2592.9327 0 428062 -2592.9327 -2592.9327 -9.9153694e-07 -1.6334126e-06 -8.3107456e-07 -5.1012369e-07 -2592.9327 0 Loop time of 2.55151 on 1 procs for 847 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 = -2592.90797731 -2592.93269922 -2592.93269922 Force two-norm initial, final = 10.05 1.291e-09 Force max component initial, final = 9.50096 1.09468e-09 Final line search alpha, max atom move = 1 1.09468e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.954 | 1.954 | 1.954 | 0.0 | 76.58 Neigh | 0.2684 | 0.2684 | 0.2684 | 0.0 | 10.52 Comm | 0.060641 | 0.060641 | 0.060641 | 0.0 | 2.38 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.04 Other | | 0.2673 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 Neighbor list builds = 170 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 : 428062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428062 -2593.6796 -2593.6796 -6109.0409 1737.6599 -1267.4383 -18797.344 -2593.6796 0 428100 -2593.7206 -2593.7206 -135.22009 -422.04653 -403.48234 419.8686 -2593.7206 0 428200 -2593.7236 -2593.7236 -59.519898 115.48822 -154.30795 -139.73997 -2593.7236 0 428300 -2593.7236 -2593.7236 -51.531386 -56.644233 -56.149773 -41.800151 -2593.7236 0 428400 -2593.7237 -2593.7237 -2.0901504 -2.0861002 -9.7151759 5.5308248 -2593.7237 0 428500 -2593.7237 -2593.7237 -0.59951174 -0.47227837 -0.25841443 -1.0678424 -2593.7237 0 428600 -2593.7237 -2593.7237 -0.39691292 0.0016928649 -0.39190861 -0.80052302 -2593.7237 0 428700 -2593.7237 -2593.7237 -0.29891343 -0.66043938 -0.048280918 -0.18801999 -2593.7237 0 428770 -2593.7237 -2593.7237 -0.0027391075 -0.021131037 -0.032669111 0.045582826 -2593.7237 0 Loop time of 2.60012 on 1 procs for 708 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 = -2593.67962497 -2593.72365078 -2593.72365078 Force two-norm initial, final = 13.3139 5.40552e-05 Force max component initial, final = 12.5979 3.05494e-05 Final line search alpha, max atom move = 1 3.05494e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8267 | 1.8267 | 1.8267 | 0.0 | 70.25 Neigh | 0.38615 | 0.38615 | 0.38615 | 0.0 | 14.85 Comm | 0.099244 | 0.099244 | 0.099244 | 0.0 | 3.82 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.03 Other | | 0.287 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 170 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 : 428770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428770 -2594.6523 -2594.6523 -7447.4733 2048.7877 -1463.913 -22927.295 -2594.6523 0 428800 -2594.7147 -2594.7147 -270.83491 -9.5063427 -432.5473 -370.45109 -2594.7147 0 428900 -2594.7197 -2594.7197 -2.9355486 4.4738708 3.4618793 -16.742396 -2594.7197 0 429000 -2594.7199 -2594.7199 38.889101 60.032858 -5.2546972 61.889142 -2594.7199 0 429100 -2594.7199 -2594.7199 2.0319128 2.2548833 0.76235003 3.0785051 -2594.7199 0 429200 -2594.7199 -2594.7199 9.2141343 4.6029618 12.048679 10.990762 -2594.7199 0 429300 -2594.7199 -2594.7199 -0.62297237 -0.72065634 -0.91688567 -0.2313751 -2594.7199 0 429400 -2594.7199 -2594.7199 -0.18006602 -0.035089125 -0.226504 -0.27860493 -2594.7199 0 429428 -2594.7199 -2594.7199 -0.35905727 -0.80763056 0.099301878 -0.36884313 -2594.7199 0 Loop time of 2.45348 on 1 procs for 658 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 = -2594.6522935 -2594.7199478 -2594.7199478 Force two-norm initial, final = 16.2457 0.00067751 Force max component initial, final = 15.3615 0.00054091 Final line search alpha, max atom move = 1 0.00054091 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.696 | 1.696 | 1.696 | 0.0 | 69.13 Neigh | 0.37087 | 0.37087 | 0.37087 | 0.0 | 15.12 Comm | 0.15982 | 0.15982 | 0.15982 | 0.0 | 6.51 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.03 Other | | 0.2259 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 194 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 : 429428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429428 -2595.8231 -2595.8231 -8688.3961 2333.658 -1670.4689 -26728.377 -2595.8231 0 429500 -2595.915 -2595.915 -344.26549 -572.05187 -502.62401 41.879399 -2595.915 0 429600 -2595.9168 -2595.9168 -21.565749 -81.046909 22.993357 -6.6436948 -2595.9168 0 429700 -2595.9169 -2595.9169 3.9377849 31.821725 4.7291013 -24.737472 -2595.9169 0 429800 -2595.9169 -2595.9169 -5.7902377 -1.5872899 -15.50982 -0.27360293 -2595.9169 0 429900 -2595.9169 -2595.9169 1.6435491 2.8081868 -0.59993597 2.7223964 -2595.9169 0 430000 -2595.9169 -2595.9169 0.038938661 -0.10745026 0.40811888 -0.18385264 -2595.9169 0 430050 -2595.9169 -2595.9169 -0.32886482 0.071724103 -0.49950704 -0.55881151 -2595.9169 0 Loop time of 2.30912 on 1 procs for 622 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 = -2595.82312116 -2595.91692867 -2595.91692867 Force two-norm initial, final = 18.9461 0.000563134 Force max component initial, final = 17.9021 0.000374287 Final line search alpha, max atom move = 1 0.000374287 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 67.15 Neigh | 0.39501 | 0.39501 | 0.39501 | 0.0 | 17.11 Comm | 0.16001 | 0.16001 | 0.16001 | 0.0 | 6.93 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.58 Other | | 0.19 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 170 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 : 430050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430050 -2597.1733 -2597.1733 -9823.5845 2354.0828 -1946.1887 -29878.648 -2597.1733 0 430100 -2597.2876 -2597.2876 21.07234 -444.059 -132.97957 640.25559 -2597.2876 0 430200 -2597.2934 -2597.2934 -243.48016 -236.13512 2.6829087 -496.98827 -2597.2934 0 430300 -2597.2934 -2597.2934 -11.841312 -7.8605619 -58.586938 30.923564 -2597.2934 0 430400 -2597.2935 -2597.2935 3.6286733 13.936071 7.7243211 -10.774372 -2597.2935 0 430500 -2597.2935 -2597.2935 -0.10398393 -0.37011533 0.042266281 0.015897257 -2597.2935 0 430600 -2597.2935 -2597.2935 0.80806175 2.3383485 -1.638198 1.7240347 -2597.2935 0 430700 -2597.2935 -2597.2935 0.10680288 0.0088698653 0.065903791 0.245635 -2597.2935 0 430800 -2597.2935 -2597.2935 -0.046770982 -0.054244422 -0.0098119795 -0.076256545 -2597.2935 0 430900 -2597.2935 -2597.2935 5.1270819e-05 -0.0021857486 0.0019129725 0.00042658864 -2597.2935 0 431000 -2597.2935 -2597.2935 6.6045353e-05 -6.8765707e-06 0.00019893457 6.0780563e-06 -2597.2935 0 431079 -2597.2935 -2597.2935 1.9292731e-05 4.6498893e-05 -2.0653147e-05 3.2032449e-05 -2597.2935 0 Loop time of 3.67229 on 1 procs for 1029 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 = -2597.17325519 -2597.29346195 -2597.29346195 Force two-norm initial, final = 21.1823 4.05312e-08 Force max component initial, final = 20.0043 3.11155e-08 Final line search alpha, max atom move = 1 3.11155e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.682 | 2.682 | 2.682 | 0.0 | 73.03 Neigh | 0.38689 | 0.38689 | 0.38689 | 0.0 | 10.54 Comm | 0.1697 | 0.1697 | 0.1697 | 0.0 | 4.62 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.03 Other | | 0.4323 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62756 ave 62756 max 62756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62756 Ave neighs/atom = 541 Neighbor list builds = 208 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 : 431079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431079 -2598.6646 -2598.6646 -10525.586 2221.2682 -1989.726 -31808.301 -2598.6646 0 431100 -2598.788 -2598.788 -4681.2028 -10151.918 464.57532 -4356.2658 -2598.788 0 431200 -2598.804 -2598.804 37.265516 42.660011 299.43126 -230.29473 -2598.804 0 431300 -2598.8041 -2598.8041 8.0719003 -9.8532716 92.430537 -58.361564 -2598.8041 0 431400 -2598.8041 -2598.8041 12.00392 1.3326177 18.805083 15.87406 -2598.8041 0 431500 -2598.8041 -2598.8041 -10.042257 7.9030383 -14.434821 -23.594989 -2598.8041 0 431600 -2598.8041 -2598.8041 0.0011248545 1.8468835 -1.3829271 -0.46058185 -2598.8041 0 431700 -2598.8041 -2598.8041 -0.21257106 -0.13346934 -0.16377914 -0.3404647 -2598.8041 0 431800 -2598.8041 -2598.8041 0.048651658 0.14121588 0.13517249 -0.1304334 -2598.8041 0 431900 -2598.8041 -2598.8041 0.0047889979 -0.044426841 -0.019870009 0.078663843 -2598.8041 0 432000 -2598.8041 -2598.8041 0.010667248 0.0032899373 0.012079825 0.016631982 -2598.8041 0 432082 -2598.8041 -2598.8041 0.015379642 0.012401495 0.039084706 -0.0053472746 -2598.8041 0 Loop time of 3.42546 on 1 procs for 1003 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 = -2598.6645869 -2598.80410947 -2598.80410947 Force two-norm initial, final = 22.5561 2.96654e-05 Force max component initial, final = 21.2868 2.6146e-05 Final line search alpha, max atom move = 1 2.6146e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4453 | 2.4453 | 2.4453 | 0.0 | 71.39 Neigh | 0.50841 | 0.50841 | 0.50841 | 0.0 | 14.84 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 4.32 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.03 Other | | 0.3222 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 244 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 : 432082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432082 -2600.2132 -2600.2132 -10591.475 1927.9243 -1821.2288 -31881.119 -2600.2132 0 432100 -2600.3355 -2600.3355 894.51549 944.68531 1368.692 370.16917 -2600.3355 0 432200 -2600.3558 -2600.3558 107.49324 48.735358 145.65212 128.09224 -2600.3558 0 432300 -2600.3559 -2600.3559 -31.381465 -110.14982 13.287541 2.7178894 -2600.3559 0 432400 -2600.3559 -2600.3559 -22.419581 -7.716568 -38.118698 -21.423476 -2600.3559 0 432500 -2600.3559 -2600.3559 -1.9527407 -0.29466195 -3.2124803 -2.3510799 -2600.3559 0 432600 -2600.3559 -2600.3559 1.905994 2.8160657 2.3443456 0.55757056 -2600.3559 0 432700 -2600.3559 -2600.3559 0.19762336 -0.43573545 0.17457264 0.85403289 -2600.3559 0 432800 -2600.3559 -2600.3559 -0.070036169 -0.15836054 -0.12549945 0.073751481 -2600.3559 0 432900 -2600.3559 -2600.3559 0.048427931 0.09057026 0.024831799 0.029881735 -2600.3559 0 433000 -2600.3559 -2600.3559 0.0001359334 0.00046907245 -0.00013360921 7.2336959e-05 -2600.3559 0 433001 -2600.3559 -2600.3559 -0.00013349316 -6.9692534e-05 -0.00018210313 -0.0001486838 -2600.3559 0 Loop time of 3.24278 on 1 procs for 919 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 = -2600.21323472 -2600.35590447 -2600.35590447 Force two-norm initial, final = 22.6126 1.88568e-07 Force max component initial, final = 21.3258 1.21765e-07 Final line search alpha, max atom move = 1 1.21765e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3148 | 2.3148 | 2.3148 | 0.0 | 71.38 Neigh | 0.44748 | 0.44748 | 0.44748 | 0.0 | 13.80 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 3.19 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.03 Other | | 0.3757 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 190 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 : 433001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433001 -2601.6748 -2601.6748 -9852.0444 1262.6483 -1534.6026 -29284.179 -2601.6748 0 433100 -2601.7949 -2601.7949 27.695584 -671.01151 684.44268 69.655586 -2601.7949 0 433200 -2601.7957 -2601.7957 -17.954163 -76.024928 -52.403244 74.565682 -2601.7957 0 433300 -2601.7957 -2601.7957 16.109592 21.704975 4.4425149 22.181287 -2601.7957 0 433400 -2601.7957 -2601.7957 2.2955174 3.0952986 1.6255346 2.1657189 -2601.7957 0 433500 -2601.7957 -2601.7957 0.27834221 0.32803981 0.36813786 0.13884895 -2601.7957 0 433600 -2601.7957 -2601.7957 0.0023737528 0.0032794826 0.0042753177 -0.00043354183 -2601.7957 0 433700 -2601.7957 -2601.7957 6.681631e-05 8.9192513e-05 4.2436362e-05 6.8820054e-05 -2601.7957 0 433800 -2601.7957 -2601.7957 -1.8269502e-07 -7.3975312e-07 -1.1400215e-08 2.0306829e-07 -2601.7957 0 433834 -2601.7957 -2601.7957 -7.9297115e-08 -3.0901576e-08 -2.6663682e-07 5.9647046e-08 -2601.7957 0 Loop time of 3.00976 on 1 procs for 833 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 = -2601.67479955 -2601.79571104 -2601.79571104 Force two-norm initial, final = 20.7604 2.13281e-10 Force max component initial, final = 19.5799 1.78216e-10 Final line search alpha, max atom move = 1 1.78216e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1892 | 2.1892 | 2.1892 | 0.0 | 72.74 Neigh | 0.37837 | 0.37837 | 0.37837 | 0.0 | 12.57 Comm | 0.17248 | 0.17248 | 0.17248 | 0.0 | 5.73 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.03 Other | | 0.2686 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 190 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 : 433834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433834 -2602.837 -2602.837 -7789.4582 297.00247 -974.86225 -22690.515 -2602.837 0 433900 -2602.9068 -2602.9068 -1003.8675 -2290.1095 -1102.5622 381.06915 -2602.9068 0 434000 -2602.909 -2602.909 24.186745 106.43787 -12.95955 -20.918088 -2602.909 0 434100 -2602.909 -2602.909 2.6133202 7.0768356 0.98305498 -0.21992995 -2602.909 0 434200 -2602.909 -2602.909 -0.71254736 -0.80131275 -0.46550149 -0.87082783 -2602.909 0 434300 -2602.909 -2602.909 -0.13593395 -0.062824048 -0.071899734 -0.27307806 -2602.909 0 434400 -2602.909 -2602.909 -0.07607228 -0.13890185 -0.15500205 0.065687061 -2602.909 0 434500 -2602.909 -2602.909 -0.00098663913 -0.0038201979 -0.0044500987 0.0053103792 -2602.909 0 434600 -2602.909 -2602.909 -0.00074646772 -0.001512085 -0.0011389976 0.00041167951 -2602.909 0 434700 -2602.909 -2602.909 -8.1567702e-08 -7.6727609e-08 6.6252411e-09 -1.7460074e-07 -2602.909 0 434708 -2602.909 -2602.909 1.7049368e-07 1.8084105e-07 6.4966383e-08 2.6567361e-07 -2602.909 0 Loop time of 3.06648 on 1 procs for 874 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 = -2602.83699402 -2602.90899807 -2602.90899807 Force two-norm initial, final = 16.0802 4.28251e-10 Force max component initial, final = 15.1651 1.77574e-10 Final line search alpha, max atom move = 1 1.77574e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3168 | 2.3168 | 2.3168 | 0.0 | 75.55 Neigh | 0.35956 | 0.35956 | 0.35956 | 0.0 | 11.73 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 3.89 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.03 Other | | 0.2695 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 156 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 : 434708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434708 -2603.454 -2603.454 -3992.0725 -535.23442 196.98274 -11637.966 -2603.454 0 434800 -2603.4723 -2603.4723 -19.249144 -124.16245 85.164294 -18.74928 -2603.4723 0 434900 -2603.4725 -2603.4725 -4.5469964 24.076483 11.259957 -48.977429 -2603.4725 0 435000 -2603.4725 -2603.4725 -4.2637144 -0.23954019 3.204907 -15.75651 -2603.4725 0 435100 -2603.4725 -2603.4725 0.94558918 1.4068568 0.089050262 1.3408605 -2603.4725 0 435200 -2603.4725 -2603.4725 0.12471759 -0.022937836 0.41468979 -0.017599178 -2603.4725 0 435300 -2603.4725 -2603.4725 0.0067532395 -0.0039011168 0.0026491922 0.021511643 -2603.4725 0 435400 -2603.4725 -2603.4725 0.00014254488 0.00048002186 -1.3127187e-05 -3.9260041e-05 -2603.4725 0 435500 -2603.4725 -2603.4725 2.3131146e-07 1.4743415e-07 1.2314833e-06 -6.8498308e-07 -2603.4725 0 435521 -2603.4725 -2603.4725 1.4515811e-07 7.6571658e-08 1.4540206e-07 2.1350062e-07 -2603.4725 0 Loop time of 2.78879 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 = -2603.45399964 -2603.47253025 -2603.47253025 Force two-norm initial, final = 8.25797 3.69725e-10 Force max component initial, final = 7.77587 1.42655e-10 Final line search alpha, max atom move = 1 1.42655e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0296 | 2.0296 | 2.0296 | 0.0 | 72.78 Neigh | 0.34673 | 0.34673 | 0.34673 | 0.0 | 12.43 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 4.98 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.03 Other | | 0.2726 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 140 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 : 435521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435521 -2603.3624 -2603.3624 755.58795 -1665.2277 1527.4792 2404.5123 -2603.3624 0 435600 -2603.3632 -2603.3632 12.758074 -44.253319 27.230751 55.296789 -2603.3632 0 435700 -2603.3633 -2603.3633 -2.5416925 -9.3965803 5.5896359 -3.8181332 -2603.3633 0 435800 -2603.3633 -2603.3633 0.09506614 0.019588384 0.071999216 0.19361082 -2603.3633 0 435900 -2603.3633 -2603.3633 0.0022462741 0.001876804 0.0018696424 0.0029923759 -2603.3633 0 436000 -2603.3633 -2603.3633 4.2753469e-06 -3.2356233e-05 3.5746293e-05 9.4359809e-06 -2603.3633 0 436089 -2603.3633 -2603.3633 1.3283184e-07 4.0145309e-07 1.5967791e-07 -1.6263549e-07 -2603.3633 0 Loop time of 1.96314 on 1 procs for 568 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 = -2603.36244979 -2603.36325069 -2603.36325069 Force two-norm initial, final = 2.27562 3.65948e-10 Force max component initial, final = 1.60633 2.68211e-10 Final line search alpha, max atom move = 1 2.68211e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5036 | 1.5036 | 1.5036 | 0.0 | 76.59 Neigh | 0.22719 | 0.22719 | 0.22719 | 0.0 | 11.57 Comm | 0.052166 | 0.052166 | 0.052166 | 0.0 | 2.66 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.03 Other | | 0.1794 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 94 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 : 436089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436089 -2602.6015 -2602.6015 5347.234 -2920.3732 2800.0656 16162.01 -2602.6015 0 436100 -2602.6281 -2602.6281 -635.8476 -327.66416 -902.72003 -677.15861 -2602.6281 0 436200 -2602.6343 -2602.6343 -41.375988 -99.775434 22.91288 -47.265409 -2602.6343 0 436300 -2602.6345 -2602.6345 -26.986238 -20.319855 -4.878909 -55.759948 -2602.6345 0 436400 -2602.6345 -2602.6345 8.355 4.5707882 23.530493 -3.0362813 -2602.6345 0 436500 -2602.6345 -2602.6345 4.3385598 5.1253264 6.1499917 1.7403612 -2602.6345 0 436600 -2602.6345 -2602.6345 -0.41580286 -0.75056447 -0.039493481 -0.45735062 -2602.6345 0 436700 -2602.6345 -2602.6345 -0.026222829 -0.12477718 0.030051916 0.016056775 -2602.6345 0 436702 -2602.6345 -2602.6345 0.044882782 0.15185294 0.020485135 -0.03768973 -2602.6345 0 Loop time of 2.26328 on 1 procs for 613 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 = -2602.60151075 -2602.6345209 -2602.6345209 Force two-norm initial, final = 11.7811 0.000106246 Force max component initial, final = 10.7973 0.00010148 Final line search alpha, max atom move = 1 0.00010148 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 69.66 Neigh | 0.42888 | 0.42888 | 0.42888 | 0.0 | 18.95 Comm | 0.060063 | 0.060063 | 0.060063 | 0.0 | 2.65 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.03 Other | | 0.1967 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 153 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 : 436702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436702 -2601.3951 -2601.3951 9286.4004 -3127.843 3787.9437 27199.101 -2601.3951 0 436800 -2601.481 -2601.481 120.17988 36.811862 195.09393 128.63385 -2601.481 0 436900 -2601.4811 -2601.4811 10.144304 32.545781 -3.7920868 1.6792169 -2601.4811 0 437000 -2601.4812 -2601.4812 -6.1223866 -0.61857189 -6.177025 -11.571563 -2601.4812 0 437100 -2601.4812 -2601.4812 0.31065585 1.0519469 0.18784075 -0.3078201 -2601.4812 0 437200 -2601.4812 -2601.4812 -0.64901838 -0.82895588 -1.1835942 0.065494951 -2601.4812 0 437300 -2601.4812 -2601.4812 0.15363882 -0.24583354 0.48554847 0.22120153 -2601.4812 0 437400 -2601.4812 -2601.4812 -0.0018412266 -0.0038036428 0.20741929 -0.20913932 -2601.4812 0 437426 -2601.4812 -2601.4812 0.0089456552 0.1991141 -0.28584187 0.11356474 -2601.4812 0 Loop time of 2.48674 on 1 procs for 724 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 = -2601.3951141 -2601.48115391 -2601.48115391 Force two-norm initial, final = 19.5218 0.000252398 Force max component initial, final = 18.1742 0.000191041 Final line search alpha, max atom move = 1 0.000191041 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8046 | 1.8046 | 1.8046 | 0.0 | 72.57 Neigh | 0.36037 | 0.36037 | 0.36037 | 0.0 | 14.49 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 4.22 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.03 Other | | 0.2159 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 153 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 : 437426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437426 -2600.0062 -2600.0062 10965.469 -3664.2835 3996.9147 32563.776 -2600.0062 0 437500 -2600.1246 -2600.1246 911.66216 1890.5005 127.89621 716.58974 -2600.1246 0 437600 -2600.1267 -2600.1267 -39.799684 -62.231677 -5.3528668 -51.814507 -2600.1267 0 437700 -2600.1267 -2600.1267 -9.5333783 -4.8057869 0.8413921 -24.63574 -2600.1267 0 437800 -2600.1267 -2600.1267 -24.209845 -52.578564 -51.168331 31.11736 -2600.1267 0 437900 -2600.1267 -2600.1267 0.20878595 2.1171657 -0.31430542 -1.1765024 -2600.1267 0 438000 -2600.1267 -2600.1267 0.78269987 -1.9839143 -1.4547672 5.786781 -2600.1267 0 438100 -2600.1267 -2600.1267 -0.2219996 -0.70983205 0.69149752 -0.64766427 -2600.1267 0 438173 -2600.1267 -2600.1267 -0.15862792 -0.18157974 -0.053323057 -0.24098098 -2600.1267 0 Loop time of 2.64553 on 1 procs for 747 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 = -2600.00624159 -2600.12672863 -2600.12672863 Force two-norm initial, final = 23.3267 0.000290996 Force max component initial, final = 21.7657 0.000161061 Final line search alpha, max atom move = 1 0.000161061 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0115 | 2.0115 | 2.0115 | 0.0 | 76.03 Neigh | 0.37351 | 0.37351 | 0.37351 | 0.0 | 14.12 Comm | 0.09593 | 0.09593 | 0.09593 | 0.0 | 3.63 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.03 Other | | 0.1637 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 174 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 : 438173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438173 -2599.2434 -2599.2434 6704.4963 1491.9201 -1060.2449 19681.814 -2599.2434 0 438200 -2599.2851 -2599.2851 332.14169 1073.0287 -45.629874 -30.973764 -2599.2851 0 438300 -2599.2885 -2599.2885 -556.81983 -705.7965 -149.3669 -815.29609 -2599.2885 0 438400 -2599.2887 -2599.2887 58.766677 -10.617905 -23.745876 210.66381 -2599.2887 0 438500 -2599.2887 -2599.2887 -0.89411893 5.6739616 -0.33339898 -8.0229194 -2599.2887 0 438600 -2599.2887 -2599.2887 -0.4472992 0.62971594 -1.2611559 -0.71045766 -2599.2887 0 438700 -2599.2887 -2599.2887 -2.7198139 -2.0972719 -2.5076786 -3.5544912 -2599.2887 0 438800 -2599.2887 -2599.2887 -0.17453807 0.4009593 -0.63943292 -0.28514059 -2599.2887 0 438900 -2599.2887 -2599.2887 -0.25906844 -0.27313538 -0.33202757 -0.17204235 -2599.2887 0 439000 -2599.2887 -2599.2887 -0.0010400632 -0.0010356087 0.0091339924 -0.011218573 -2599.2887 0 439036 -2599.2887 -2599.2887 -0.014981433 -0.021468418 -0.0076833425 -0.015792538 -2599.2887 0 Loop time of 2.9237 on 1 procs for 863 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 = -2599.24343646 -2599.28867734 -2599.28867734 Force two-norm initial, final = 13.9753 1.85787e-05 Force max component initial, final = 13.1604 1.43585e-05 Final line search alpha, max atom move = 1 1.43585e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1718 | 2.1718 | 2.1718 | 0.0 | 74.28 Neigh | 0.43384 | 0.43384 | 0.43384 | 0.0 | 14.84 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 3.47 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.03 Other | | 0.2155 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 174 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 : 439036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439036 -2597.7326 -2597.7326 11573.356 -3626.2953 3207.5389 35138.825 -2597.7326 0 439100 -2597.8664 -2597.8664 -289.62045 191.19955 -758.1042 -301.95669 -2597.8664 0 439200 -2597.8694 -2597.8694 -6.2295834 52.588614 -75.741623 4.4642589 -2597.8694 0 439300 -2597.8695 -2597.8695 94.365151 172.58303 23.960941 86.551487 -2597.8695 0 439400 -2597.8695 -2597.8695 1.442594 22.065047 12.519821 -30.257086 -2597.8695 0 439500 -2597.8695 -2597.8695 -1.1241361 0.85590353 -0.74514642 -3.4831655 -2597.8695 0 439600 -2597.8695 -2597.8695 -0.59459629 -0.2005387 -0.30115726 -1.2820929 -2597.8695 0 439700 -2597.8695 -2597.8695 0.050873698 0.011300023 0.19651478 -0.055193707 -2597.8695 0 439800 -2597.8695 -2597.8695 -4.7022734e-07 -8.8337571e-08 -7.6199318e-07 -5.6035126e-07 -2597.8695 0 439888 -2597.8695 -2597.8695 -1.9204287e-07 -8.3890502e-07 -4.0200142e-07 6.6477782e-07 -2597.8695 0 Loop time of 3.01483 on 1 procs for 852 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 = -2597.73264114 -2597.86947255 -2597.86947255 Force two-norm initial, final = 25.0611 7.71558e-10 Force max component initial, final = 23.5016 5.61378e-10 Final line search alpha, max atom move = 1 5.61378e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2648 | 2.2648 | 2.2648 | 0.0 | 75.12 Neigh | 0.40385 | 0.40385 | 0.40385 | 0.0 | 13.40 Comm | 0.091019 | 0.091019 | 0.091019 | 0.0 | 3.02 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.03 Other | | 0.254 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 180 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 : 439888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439888 -2596.4592 -2596.4592 10830.172 -3250.3749 2894.4699 32846.422 -2596.4592 0 439900 -2596.5538 -2596.5538 62.045263 -1237.5399 981.71973 441.95592 -2596.5538 0 440000 -2596.576 -2596.576 -427.8399 -441.99723 -1019.8327 178.31026 -2596.576 0 440100 -2596.5762 -2596.5762 -19.921361 -15.372819 -2.837335 -41.553931 -2596.5762 0 440200 -2596.5762 -2596.5762 -2.2653815 -2.0220829 -1.4721321 -3.3019294 -2596.5762 0 440300 -2596.5762 -2596.5762 0.6334656 -2.4747554 0.65387885 3.7212734 -2596.5762 0 440400 -2596.5762 -2596.5762 0.1501167 -0.059076113 0.57875792 -0.069331694 -2596.5762 0 440500 -2596.5762 -2596.5762 0.033164063 0.041851598 0.0097757316 0.047864859 -2596.5762 0 440600 -2596.5762 -2596.5762 -4.1743808e-05 -3.6958728e-05 -4.5716063e-05 -4.2556632e-05 -2596.5762 0 440697 -2596.5762 -2596.5762 -3.3013809e-08 -3.3023792e-08 -3.374875e-08 -3.2268886e-08 -2596.5762 0 Loop time of 2.85715 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 = -2596.45922278 -2596.57624444 -2596.57624444 Force two-norm initial, final = 23.3741 5.00551e-11 Force max component initial, final = 21.9776 2.25894e-11 Final line search alpha, max atom move = 1 2.25894e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1482 | 2.1482 | 2.1482 | 0.0 | 75.19 Neigh | 0.39876 | 0.39876 | 0.39876 | 0.0 | 13.96 Comm | 0.063207 | 0.063207 | 0.063207 | 0.0 | 2.21 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.03 Other | | 0.246 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 195 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 : 440697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440697 -2595.3677 -2595.3677 9397.0801 -2896.1321 2495.2207 28592.152 -2595.3677 0 440700 -2595.3854 -2595.3854 12202.355 3888.3349 101.27876 32617.453 -2595.3854 0 440800 -2595.4565 -2595.4565 -126.80073 -212.46726 -40.859796 -127.07514 -2595.4565 0 440900 -2595.4569 -2595.4569 38.471252 44.004865 -215.94451 287.35341 -2595.4569 0 441000 -2595.4569 -2595.4569 22.50023 27.863622 17.29984 22.337229 -2595.4569 0 441100 -2595.4569 -2595.4569 -2.5584005 -1.8382032 -3.0812612 -2.7557372 -2595.4569 0 441200 -2595.4569 -2595.4569 -1.1342781 -2.6373879 -2.5246222 1.7591759 -2595.4569 0 441236 -2595.4569 -2595.4569 0.30280062 1.4140027 -0.6494203 0.14381951 -2595.4569 0 Loop time of 1.98994 on 1 procs for 539 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 = -2595.36767518 -2595.45690982 -2595.45690982 Force two-norm initial, final = 20.3419 0.00107318 Force max component initial, final = 19.1388 0.000946894 Final line search alpha, max atom move = 1 0.000946894 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 63.22 Neigh | 0.4168 | 0.4168 | 0.4168 | 0.0 | 20.95 Comm | 0.097476 | 0.097476 | 0.097476 | 0.0 | 4.90 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.03 Other | | 0.217 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 205 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 : 441236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441236 -2594.473 -2594.473 7649.7492 -2656.5031 1968.0993 23637.651 -2594.473 0 441300 -2594.5337 -2594.5337 -245.33793 -1320.0753 229.42263 354.63885 -2594.5337 0 441400 -2594.5344 -2594.5344 168.49774 226.79639 110.78869 167.90814 -2594.5344 0 441500 -2594.5344 -2594.5344 -5.7704123 -0.75998319 -3.0413635 -13.50989 -2594.5344 0 441600 -2594.5344 -2594.5344 -0.50978596 -1.0147095 -0.34863039 -0.16601795 -2594.5344 0 441607 -2594.5344 -2594.5344 0.13711661 -0.27330949 -0.069275093 0.75393441 -2594.5344 0 Loop time of 1.19543 on 1 procs for 371 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 = -2594.47298323 -2594.53444222 -2594.53444222 Force two-norm initial, final = 16.8217 0.00071835 Force max component initial, final = 15.8281 0.00050484 Final line search alpha, max atom move = 1 0.00050484 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73776 | 0.73776 | 0.73776 | 0.0 | 61.71 Neigh | 0.30037 | 0.30037 | 0.30037 | 0.0 | 25.13 Comm | 0.034512 | 0.034512 | 0.034512 | 0.0 | 2.89 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.04 Other | | 0.1223 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 176 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 : 441607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441607 -2593.7793 -2593.7793 6077.9769 -2074.9755 1576.2507 18732.656 -2593.7793 0 441700 -2593.817 -2593.817 31.303875 147.28124 -65.08953 11.719913 -2593.817 0 441800 -2593.8173 -2593.8173 -0.24778146 34.894403 -102.7694 67.131656 -2593.8173 0 441900 -2593.8173 -2593.8173 -0.74916462 -0.33401492 -0.62682935 -1.2866496 -2593.8173 0 442000 -2593.8173 -2593.8173 -0.19046781 1.0208681 0.90905216 -2.5013237 -2593.8173 0 442100 -2593.8173 -2593.8173 0.015130537 0.29925018 -0.21508267 -0.038775902 -2593.8173 0 442200 -2593.8173 -2593.8173 0.0027448971 0.0032583761 0.0023935646 0.0025827505 -2593.8173 0 442222 -2593.8173 -2593.8173 6.6449087e-06 -0.0010901038 -0.00013454716 0.0012445857 -2593.8173 0 Loop time of 2.16165 on 1 procs for 615 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 = -2593.77925893 -2593.81729969 -2593.81729969 Force two-norm initial, final = 13.3037 1.22714e-06 Force max component initial, final = 12.5475 8.33642e-07 Final line search alpha, max atom move = 1 8.33642e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 71.17 Neigh | 0.2927 | 0.2927 | 0.2927 | 0.0 | 13.54 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 5.71 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.03 Other | | 0.2062 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 141 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 : 442222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442222 -2593.2858 -2593.2858 4126.0899 -1727.0228 1054.0575 13051.235 -2593.2858 0 442300 -2593.3048 -2593.3048 -286.69895 143.93705 -54.014354 -950.01953 -2593.3048 0 442400 -2593.305 -2593.305 -17.064643 2.7057803 -25.557644 -28.342065 -2593.305 0 442500 -2593.305 -2593.305 -1.2385559 0.82660074 2.1490944 -6.6913627 -2593.305 0 442600 -2593.305 -2593.305 1.7906392 1.715068 1.7638914 1.8929581 -2593.305 0 442700 -2593.305 -2593.305 -0.48966147 3.295228 -0.82738842 -3.936824 -2593.305 0 442800 -2593.305 -2593.305 -0.024579218 -0.00038231858 -0.026369681 -0.046985654 -2593.305 0 442808 -2593.305 -2593.305 0.051988428 0.066931554 0.037117168 0.051916562 -2593.305 0 Loop time of 2.15861 on 1 procs for 586 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 = -2593.28577536 -2593.30502411 -2593.30502411 Force two-norm initial, final = 9.30111 6.20309e-05 Force max component initial, final = 8.74413 4.4852e-05 Final line search alpha, max atom move = 1 4.4852e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5046 | 1.5046 | 1.5046 | 0.0 | 69.70 Neigh | 0.40693 | 0.40693 | 0.40693 | 0.0 | 18.85 Comm | 0.07747 | 0.07747 | 0.07747 | 0.0 | 3.59 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.03 Other | | 0.1688 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 164 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 : 442808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442808 -2592.9903 -2592.9903 2645.0979 -728.07871 689.20863 7974.1639 -2592.9903 0 442900 -2592.9974 -2592.9974 31.16852 84.291237 -67.086116 76.30044 -2592.9974 0 443000 -2592.9974 -2592.9974 41.672084 10.73767 44.124324 70.154258 -2592.9974 0 443100 -2592.9974 -2592.9974 0.25842237 6.7391236 -13.3674 7.403543 -2592.9974 0 443200 -2592.9974 -2592.9974 1.4451812 2.9707565 2.7723597 -1.4075727 -2592.9974 0 443228 -2592.9974 -2592.9974 0.0060333121 -0.36324164 -0.79546792 1.1768095 -2592.9974 0 Loop time of 1.60999 on 1 procs for 420 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 = -2592.9902716 -2592.99740193 -2592.99740193 Force two-norm initial, final = 5.65274 0.00106359 Force max component initial, final = 5.3435 0.000788584 Final line search alpha, max atom move = 1 0.000788584 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 62.60 Neigh | 0.41189 | 0.41189 | 0.41189 | 0.0 | 25.58 Comm | 0.072539 | 0.072539 | 0.072539 | 0.0 | 4.51 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.03 Other | | 0.1171 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 160 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 : 443228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443228 -2592.8903 -2592.8903 894.93766 -327.46909 286.32959 2725.9525 -2592.8903 0 443300 -2592.8912 -2592.8912 -69.590488 8.5527616 33.523451 -250.84768 -2592.8912 0 443400 -2592.8912 -2592.8912 -3.1125688 -1.8511629 -4.2812783 -3.2052652 -2592.8912 0 443500 -2592.8912 -2592.8912 -8.393312 -4.2779089 -11.944058 -8.9579693 -2592.8912 0 443600 -2592.8912 -2592.8912 -0.011788227 -0.079195297 0.027927585 0.015903031 -2592.8912 0 443700 -2592.8912 -2592.8912 0.0038869134 0.0047495301 0.0035656395 0.0033455706 -2592.8912 0 443800 -2592.8912 -2592.8912 2.8870852e-05 0.00024608894 -4.9492538e-06 -0.00015452713 -2592.8912 0 443876 -2592.8912 -2592.8912 4.5733509e-05 6.225956e-05 1.5933278e-05 5.9007689e-05 -2592.8912 0 Loop time of 2.24639 on 1 procs for 648 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 = -2592.89031436 -2592.89116711 -2592.89116711 Force two-norm initial, final = 1.94104 5.86597e-08 Force max component initial, final = 1.82687 4.17267e-08 Final line search alpha, max atom move = 1 4.17267e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7003 | 1.7003 | 1.7003 | 0.0 | 75.69 Neigh | 0.24412 | 0.24412 | 0.24412 | 0.0 | 10.87 Comm | 0.091994 | 0.091994 | 0.091994 | 0.0 | 4.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.03 Other | | 0.2091 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443876 -2592.9861 -2592.9861 -814.71819 241.58996 -216.65347 -2469.0911 -2592.9861 0 443900 -2592.9867 -2592.9867 -134.76502 -173.40515 -156.35015 -74.539751 -2592.9867 0 444000 -2592.9868 -2592.9868 -0.17609856 -4.6482324 -3.6600356 7.7799723 -2592.9868 0 444100 -2592.9868 -2592.9868 -0.42208326 -2.1071402 -6.8498116 7.690702 -2592.9868 0 444200 -2592.9868 -2592.9868 0.07003917 0.19566011 0.038072758 -0.023615357 -2592.9868 0 444300 -2592.9868 -2592.9868 0.0011700201 0.0010255888 0.0010548948 0.0014295766 -2592.9868 0 444400 -2592.9868 -2592.9868 1.0953766e-07 3.3125301e-07 3.7111212e-07 -3.7375215e-07 -2592.9868 0 444435 -2592.9868 -2592.9868 4.6438148e-08 3.321091e-07 1.0532542e-06 -1.2460489e-06 -2592.9868 0 Loop time of 1.50708 on 1 procs for 559 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 = -2592.98613629 -2592.98680345 -2592.98680345 Force two-norm initial, final = 1.74459 1.12628e-09 Force max component initial, final = 1.65479 8.35105e-10 Final line search alpha, max atom move = 1 8.35105e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1312 | 1.1312 | 1.1312 | 0.0 | 75.06 Neigh | 0.17929 | 0.17929 | 0.17929 | 0.0 | 11.90 Comm | 0.054493 | 0.054493 | 0.054493 | 0.0 | 3.62 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.1413 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444435 -2593.2777 -2593.2777 -2260.5445 976.4723 -579.13308 -7178.9728 -2593.2777 0 444500 -2593.2838 -2593.2838 43.730061 85.921328 53.409879 -8.1410249 -2593.2838 0 444600 -2593.2839 -2593.2839 -35.439252 -45.002908 25.72872 -87.043569 -2593.2839 0 444700 -2593.2839 -2593.2839 56.819942 74.939415 51.244867 44.275544 -2593.2839 0 444800 -2593.2839 -2593.2839 -0.039528894 0.042630637 0.062984997 -0.22420232 -2593.2839 0 444848 -2593.2839 -2593.2839 -1.2500249 -1.1848188 -0.82251428 -1.7427417 -2593.2839 0 Loop time of 1.54191 on 1 procs for 413 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 = -2593.27768797 -2593.28391635 -2593.28391635 Force two-norm initial, final = 5.11647 0.00152186 Force max component initial, final = 4.8112 0.00116795 Final line search alpha, max atom move = 1 0.00116795 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 66.24 Neigh | 0.33464 | 0.33464 | 0.33464 | 0.0 | 21.70 Comm | 0.033762 | 0.033762 | 0.033762 | 0.0 | 2.19 Output | 0.012328 | 0.012328 | 0.012328 | 0.0 | 0.80 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.03 Other | | 0.1393 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 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 : 444848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444848 -2593.7665 -2593.7665 -3917.6469 1404.086 -1073.2001 -12083.827 -2593.7665 0 444900 -2593.7834 -2593.7834 -375.95463 -10.706439 -1576.9471 459.78967 -2593.7834 0 445000 -2593.7842 -2593.7842 -20.62763 -60.849119 22.691757 -23.725528 -2593.7842 0 445100 -2593.7842 -2593.7842 5.5084317 8.7497456 5.4527679 2.3227816 -2593.7842 0 445200 -2593.7842 -2593.7842 -1.4202784 -1.6940597 -0.89628724 -1.6704883 -2593.7842 0 445300 -2593.7842 -2593.7842 0.21996912 -0.41075882 0.19760455 0.87306163 -2593.7842 0 445355 -2593.7842 -2593.7842 0.019247666 0.087755788 -0.0437523 0.013739512 -2593.7842 0 Loop time of 1.86214 on 1 procs for 507 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 = -2593.76654821 -2593.78420026 -2593.78420026 Force two-norm initial, final = 8.58844 8.42577e-05 Force max component initial, final = 8.09751 5.87947e-05 Final line search alpha, max atom move = 1 5.87947e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3124 | 1.3124 | 1.3124 | 0.0 | 70.48 Neigh | 0.29964 | 0.29964 | 0.29964 | 0.0 | 16.09 Comm | 0.067323 | 0.067323 | 0.067323 | 0.0 | 3.62 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.012836 | 0.012836 | 0.012836 | 0.0 | 0.69 Other | | 0.1698 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 127 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 : 445355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445355 -2594.455 -2594.455 -5336.8756 1831.2904 -1348.7145 -16493.203 -2594.455 0 445400 -2594.4873 -2594.4873 -134.57906 -453.54458 341.12189 -291.31449 -2594.4873 0 445500 -2594.4891 -2594.4891 43.140162 97.774676 43.320936 -11.675125 -2594.4891 0 445600 -2594.4892 -2594.4892 -6.7293397 -12.918488 0.62906691 -7.8985979 -2594.4892 0 445700 -2594.4892 -2594.4892 -2.7826352 -4.4145255 -1.446427 -2.4869532 -2594.4892 0 445800 -2594.4892 -2594.4892 2.5191073 2.8169373 2.7951726 1.9452119 -2594.4892 0 445900 -2594.4892 -2594.4892 -0.14016191 0.059261392 -0.11875274 -0.36099439 -2594.4892 0 446000 -2594.4892 -2594.4892 -0.19367119 -0.30303298 -0.34767411 0.069693508 -2594.4892 0 446100 -2594.4892 -2594.4892 -0.090456512 -0.19045016 0.070514586 -0.15143396 -2594.4892 0 446200 -2594.4892 -2594.4892 -8.8725762e-05 0.00062567615 -0.00029472707 -0.00059712637 -2594.4892 0 446300 -2594.4892 -2594.4892 -7.7257013e-06 3.774683e-05 -3.0381003e-05 -3.0542931e-05 -2594.4892 0 446400 -2594.4892 -2594.4892 -2.5939723e-06 -3.416695e-06 -6.5114904e-07 -3.7140729e-06 -2594.4892 0 446418 -2594.4892 -2594.4892 -4.704166e-07 -9.8683905e-07 -1.2334326e-07 -3.0106748e-07 -2594.4892 0 Loop time of 3.69937 on 1 procs for 1063 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 = -2594.45497164 -2594.48917069 -2594.48917069 Force two-norm initial, final = 11.7243 7.57868e-10 Force max component initial, final = 11.0504 6.60997e-10 Final line search alpha, max atom move = 1 6.60997e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7796 | 2.7796 | 2.7796 | 0.0 | 75.14 Neigh | 0.42476 | 0.42476 | 0.42476 | 0.0 | 11.48 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 4.41 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.03 Other | | 0.3305 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62611 ave 62611 max 62611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62611 Ave neighs/atom = 539.75 Neighbor list builds = 186 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 : 446418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446418 -2595.3445 -2595.3445 -6820.8473 2103.5108 -1744.3835 -20821.669 -2595.3445 0 446500 -2595.3991 -2595.3991 -462.39414 -393.872 -43.94039 -949.37004 -2595.3991 0 446600 -2595.3999 -2595.3999 -19.112119 -42.909058 4.618615 -19.045914 -2595.3999 0 446700 -2595.3999 -2595.3999 28.224868 -18.018797 44.4172 58.276201 -2595.3999 0 446800 -2595.3999 -2595.3999 3.5204748 4.6581481 6.2049416 -0.30166527 -2595.3999 0 446900 -2595.3999 -2595.3999 -0.43507697 -0.089711844 -1.240345 0.024825896 -2595.3999 0 447000 -2595.3999 -2595.3999 -0.050037938 -0.059817422 -0.069712036 -0.020584354 -2595.3999 0 447100 -2595.3999 -2595.3999 -0.013174031 -0.013083913 -0.016244068 -0.010194114 -2595.3999 0 447200 -2595.3999 -2595.3999 2.1968357e-05 5.2499093e-05 -2.1191474e-05 3.4597451e-05 -2595.3999 0 447300 -2595.3999 -2595.3999 2.3656768e-06 -5.8724374e-07 2.4778178e-06 5.2064563e-06 -2595.3999 0 447322 -2595.3999 -2595.3999 2.4245289e-07 2.3965741e-07 5.8060706e-07 -9.2905799e-08 -2595.3999 0 Loop time of 3.21759 on 1 procs for 904 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 = -2595.34453399 -2595.39988035 -2595.39988035 Force two-norm initial, final = 14.7925 4.94342e-10 Force max component initial, final = 13.947 3.88803e-10 Final line search alpha, max atom move = 1 3.88803e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4127 | 2.4127 | 2.4127 | 0.0 | 74.99 Neigh | 0.3845 | 0.3845 | 0.3845 | 0.0 | 11.95 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 4.82 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.03 Other | | 0.2639 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 190 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 : 447322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447322 -2596.429 -2596.429 -8060.949 2539.4709 -2086.1673 -24636.151 -2596.429 0 447400 -2596.5077 -2596.5077 40.020252 83.510595 -187.62503 224.17519 -2596.5077 0 447500 -2596.5083 -2596.5083 -23.621295 -49.244246 -12.496134 -9.1235039 -2596.5083 0 447600 -2596.5083 -2596.5083 -8.4350459 -13.12686 -25.310533 13.132254 -2596.5083 0 447700 -2596.5083 -2596.5083 1.7886264 1.5066397 10.129896 -6.2706562 -2596.5083 0 447800 -2596.5083 -2596.5083 -0.4139306 0.17000339 -0.73465231 -0.67714288 -2596.5083 0 447900 -2596.5083 -2596.5083 -0.068871617 -0.021485201 -0.14279716 -0.04233249 -2596.5083 0 448000 -2596.5083 -2596.5083 -0.024844089 -0.033333877 -0.0070438702 -0.034154519 -2596.5083 0 448100 -2596.5083 -2596.5083 8.3368709e-06 7.9794675e-06 4.6128628e-06 1.2418282e-05 -2596.5083 0 448185 -2596.5083 -2596.5083 2.2235442e-07 3.1090073e-07 1.300873e-07 2.2607522e-07 -2596.5083 0 Loop time of 3.07774 on 1 procs for 863 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 = -2596.42895946 -2596.50833193 -2596.50833193 Force two-norm initial, final = 17.5176 2.90488e-10 Force max component initial, final = 16.4971 2.08101e-10 Final line search alpha, max atom move = 1 2.08101e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2411 | 2.2411 | 2.2411 | 0.0 | 72.82 Neigh | 0.40458 | 0.40458 | 0.40458 | 0.0 | 13.15 Comm | 0.090223 | 0.090223 | 0.090223 | 0.0 | 2.93 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.03 Other | | 0.3407 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 156 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 : 448185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448185 -2597.6889 -2597.6889 -9062.1707 2772.8468 -2300.5927 -27658.766 -2597.6889 0 448200 -2597.7749 -2597.7749 -3993.2785 -3990.6155 -10860.779 2871.5589 -2597.7749 0 448300 -2597.7917 -2597.7917 14.852183 168.62569 -285.85921 161.79007 -2597.7917 0 448400 -2597.7919 -2597.7919 8.4713661 13.491062 11.11812 0.80491719 -2597.7919 0 448500 -2597.7919 -2597.7919 -5.5971967 9.1673119 -17.07852 -8.8803823 -2597.7919 0 448600 -2597.7919 -2597.7919 1.9832607 4.3510923 2.8781662 -1.2794763 -2597.7919 0 448700 -2597.7919 -2597.7919 -0.48844626 -0.76493027 -0.58652558 -0.11388293 -2597.7919 0 448733 -2597.7919 -2597.7919 0.35255528 2.1501146 -0.87944294 -0.21300584 -2597.7919 0 Loop time of 2.15352 on 1 procs for 548 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 = -2597.68889626 -2597.79191495 -2597.79191495 Force two-norm initial, final = 19.6796 0.00192698 Force max component initial, final = 18.5145 0.00143857 Final line search alpha, max atom move = 1 0.00143857 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 63.00 Neigh | 0.46461 | 0.46461 | 0.46461 | 0.0 | 21.57 Comm | 0.090392 | 0.090392 | 0.090392 | 0.0 | 4.20 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.03 Other | | 0.241 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62723 ave 62723 max 62723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62723 Ave neighs/atom = 540.716 Neighbor list builds = 207 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 : 448733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448733 -2599.0825 -2599.0825 -9862.1952 2799.5497 -2442.9046 -29943.231 -2599.0825 0 448800 -2599.201 -2599.201 -1303.6961 -442.99454 -2644.3048 -823.7889 -2599.201 0 448900 -2599.2039 -2599.2039 96.912348 14.067975 -69.406768 346.07584 -2599.2039 0 449000 -2599.204 -2599.204 0.10063952 -3.51309 6.7261764 -2.9111678 -2599.204 0 449100 -2599.204 -2599.204 -22.381309 -37.984023 -27.827968 -1.3319344 -2599.204 0 449200 -2599.204 -2599.204 0.64885639 -0.98769248 2.8247056 0.10955607 -2599.204 0 449300 -2599.204 -2599.204 0.42182575 0.26744087 0.15458509 0.84345129 -2599.204 0 449400 -2599.204 -2599.204 0.00028980083 -0.00057257933 0.00068901006 0.00075297175 -2599.204 0 449500 -2599.204 -2599.204 1.3110637e-06 -1.5086799e-05 -1.8412154e-05 3.7432143e-05 -2599.204 0 449559 -2599.204 -2599.204 2.9904153e-07 2.4796115e-07 1.6925689e-06 -1.0434055e-06 -2599.204 0 Loop time of 3.1226 on 1 procs for 826 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 = -2599.08251158 -2599.20401422 -2599.20401422 Force two-norm initial, final = 21.285 1.36937e-09 Force max component initial, final = 20.0357 1.13213e-09 Final line search alpha, max atom move = 1 1.13213e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2236 | 2.2236 | 2.2236 | 0.0 | 71.21 Neigh | 0.40747 | 0.40747 | 0.40747 | 0.0 | 13.05 Comm | 0.17851 | 0.17851 | 0.17851 | 0.0 | 5.72 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.03 Other | | 0.3118 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 214 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 : 449559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449559 -2600.5271 -2600.5271 -10208.799 2493.941 -3005.915 -30114.424 -2600.5271 0 449600 -2600.6456 -2600.6456 -739.13385 -1034.2377 -1341.513 158.34909 -2600.6456 0 449700 -2600.652 -2600.652 250.88453 567.925 12.849295 171.8793 -2600.652 0 449800 -2600.6521 -2600.6521 38.179274 90.394913 59.384138 -35.24123 -2600.6521 0 449900 -2600.6521 -2600.6521 -0.71436831 -0.91320821 -0.50815092 -0.7217458 -2600.6521 0 450000 -2600.6521 -2600.6521 1.2740101 2.4424071 1.1472352 0.23238796 -2600.6521 0 450100 -2600.6521 -2600.6521 -0.73689516 -0.45858538 -0.99042459 -0.76167551 -2600.6521 0 450126 -2600.6521 -2600.6521 0.018734835 -0.043595203 0.036543035 0.063256673 -2600.6521 0 Loop time of 2.37543 on 1 procs for 567 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 = -2600.52709848 -2600.65208648 -2600.65208648 Force two-norm initial, final = 21.4367 0.000105652 Force max component initial, final = 20.1417 4.23111e-05 Final line search alpha, max atom move = 1 4.23111e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6182 | 1.6182 | 1.6182 | 0.0 | 68.12 Neigh | 0.47046 | 0.47046 | 0.47046 | 0.0 | 19.81 Comm | 0.05821 | 0.05821 | 0.05821 | 0.0 | 2.45 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.03 Other | | 0.2277 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 180 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 : 450126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450126 -2601.8771 -2601.8771 -9107.4314 2365.9501 -2632.0796 -27056.165 -2601.8771 0 450200 -2601.9781 -2601.9781 -604.04365 -545.92158 -463.78004 -802.42933 -2601.9781 0 450300 -2601.9807 -2601.9807 20.36942 -72.190488 88.930071 44.368677 -2601.9807 0 450400 -2601.9807 -2601.9807 -10.455977 65.18066 -0.70216066 -95.846431 -2601.9807 0 450500 -2601.9807 -2601.9807 8.2543703 5.7897529 10.975231 7.9981266 -2601.9807 0 450600 -2601.9807 -2601.9807 0.041274585 1.9070932 -1.0029197 -0.78034973 -2601.9807 0 450700 -2601.9807 -2601.9807 -0.24572301 0.5012883 -0.029753784 -1.2087035 -2601.9807 0 450800 -2601.9807 -2601.9807 -0.31070862 -1.0529823 0.80124783 -0.68039142 -2601.9807 0 450900 -2601.9807 -2601.9807 -0.10420134 -0.045259575 0.11560417 -0.38294863 -2601.9807 0 451000 -2601.9807 -2601.9807 -0.00036925505 0.00069003116 -5.6880224e-05 -0.0017409161 -2601.9807 0 451096 -2601.9807 -2601.9807 -4.9301208e-05 -7.8322638e-05 -2.5647073e-05 -4.3933913e-05 -2601.9807 0 Loop time of 2.70527 on 1 procs for 970 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 = -2601.87711378 -2601.98069177 -2601.98069177 Force two-norm initial, final = 19.2974 7.44725e-08 Force max component initial, final = 18.0886 5.23362e-08 Final line search alpha, max atom move = 1 5.23362e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.049 | 2.049 | 2.049 | 0.0 | 75.74 Neigh | 0.29675 | 0.29675 | 0.29675 | 0.0 | 10.97 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 3.87 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.04 Other | | 0.2534 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 210 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 : 451096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451096 -2602.9204 -2602.9204 -6894.2373 1754.3036 -2077.0468 -20359.969 -2602.9204 0 451100 -2602.9559 -2602.9559 6090.8253 7424.2885 15448.038 -4599.8511 -2602.9559 0 451200 -2602.9784 -2602.9784 -389.31575 -317.43464 -608.79589 -241.71672 -2602.9784 0 451300 -2602.9786 -2602.9786 -18.320029 25.739527 -61.689906 -19.009708 -2602.9786 0 451400 -2602.9786 -2602.9786 28.796879 3.9008177 77.080374 5.409445 -2602.9786 0 451500 -2602.9786 -2602.9786 -0.69302024 0.91210424 -3.4210774 0.42991242 -2602.9786 0 451600 -2602.9786 -2602.9786 0.43250073 0.080193164 -0.21734798 1.434657 -2602.9786 0 451612 -2602.9786 -2602.9786 0.35309251 0.97653177 -0.045859028 0.12860478 -2602.9786 0 Loop time of 2.21126 on 1 procs for 516 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 = -2602.92038321 -2602.97857684 -2602.97857684 Force two-norm initial, final = 14.5401 0.00105226 Force max component initial, final = 13.6068 0.000652371 Final line search alpha, max atom move = 1 0.000652371 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4227 | 1.4227 | 1.4227 | 0.0 | 64.34 Neigh | 0.47886 | 0.47886 | 0.47886 | 0.0 | 21.66 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 5.34 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.03 Other | | 0.1909 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 190 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 : 451612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451612 -2603.4121 -2603.4121 -3187.7161 918.76295 -1116.2901 -9365.6213 -2603.4121 0 451700 -2603.4239 -2603.4239 -49.804437 109.56162 -123.85521 -135.11972 -2603.4239 0 451800 -2603.4241 -2603.4241 14.495363 24.785639 3.0155499 15.6849 -2603.4241 0 451900 -2603.4241 -2603.4241 18.001483 12.413692 28.718559 12.872198 -2603.4241 0 452000 -2603.4241 -2603.4241 -3.399213 -9.2657643 -5.1158118 4.1839373 -2603.4241 0 452100 -2603.4241 -2603.4241 -0.01554714 -0.30731469 0.25611227 0.0045610057 -2603.4241 0 452169 -2603.4241 -2603.4241 -0.019228204 -0.062632354 -0.012137243 0.017084986 -2603.4241 0 Loop time of 1.80898 on 1 procs for 557 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 = -2603.41213814 -2603.42406244 -2603.42406244 Force two-norm initial, final = 6.70683 4.96221e-05 Force max component initial, final = 6.25749 4.18392e-05 Final line search alpha, max atom move = 1 4.18392e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 69.23 Neigh | 0.2524 | 0.2524 | 0.2524 | 0.0 | 13.95 Comm | 0.088157 | 0.088157 | 0.088157 | 0.0 | 4.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.04 Other | | 0.2151 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 164 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 : 452169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452169 -2603.1934 -2603.1934 1746.9506 88.972333 232.02229 4919.8571 -2603.1934 0 452200 -2603.1963 -2603.1963 120.1091 230.52791 -63.656187 193.45557 -2603.1963 0 452300 -2603.1965 -2603.1965 -13.589864 -7.9401555 -10.278155 -22.55128 -2603.1965 0 452400 -2603.1965 -2603.1965 -13.310809 -10.700104 -0.51070736 -28.721615 -2603.1965 0 452500 -2603.1965 -2603.1965 -0.51029087 0.14787315 -0.7031079 -0.97563786 -2603.1965 0 452600 -2603.1965 -2603.1965 -0.17730612 -0.19277411 -0.20245121 -0.13669304 -2603.1965 0 452700 -2603.1965 -2603.1965 -0.00039348667 0.00035937232 -0.00020433932 -0.001335493 -2603.1965 0 452800 -2603.1965 -2603.1965 -3.5581319e-07 4.4424536e-07 -3.6153992e-06 2.1037142e-06 -2603.1965 0 452862 -2603.1965 -2603.1965 8.8215041e-08 -1.3835123e-08 1.0896327e-07 1.6951697e-07 -2603.1965 0 Loop time of 2.03017 on 1 procs for 693 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 = -2603.19344491 -2603.19653544 -2603.19653544 Force two-norm initial, final = 3.4873 7.79586e-10 Force max component initial, final = 3.28674 2.08255e-10 Final line search alpha, max atom move = 1 2.08255e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 74.60 Neigh | 0.24784 | 0.24784 | 0.24784 | 0.0 | 12.21 Comm | 0.059565 | 0.059565 | 0.059565 | 0.0 | 2.93 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.04 Other | | 0.2074 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452862 -2602.3077 -2602.3077 6413.7812 -1168.6702 1499.6834 18910.33 -2602.3077 0 452900 -2602.35 -2602.35 -2108.0735 -3951.8909 -2528.8805 156.5509 -2602.35 0 453000 -2602.352 -2602.352 -201.30351 55.66004 -360.05639 -299.51419 -2602.352 0 453100 -2602.352 -2602.352 -5.259447 -3.0006291 -9.0874889 -3.690223 -2602.352 0 453200 -2602.352 -2602.352 -3.817502 3.5183458 -8.6714767 -6.2993751 -2602.352 0 453300 -2602.352 -2602.352 2.0059851 2.1367517 0.88486498 2.9963385 -2602.352 0 453400 -2602.352 -2602.352 -0.44852873 -0.63321526 -0.37148718 -0.34088374 -2602.352 0 453500 -2602.352 -2602.352 -0.025306379 0.0088481173 -0.047961398 -0.036805857 -2602.352 0 453600 -2602.352 -2602.352 -0.00089643681 -0.0056712223 -0.0071777217 0.010159634 -2602.352 0 453700 -2602.352 -2602.352 -2.3743548e-07 -1.6170922e-05 1.4576117e-05 8.8249896e-07 -2602.352 0 453789 -2602.352 -2602.352 1.4521862e-07 4.4406078e-08 2.9663339e-07 9.4616384e-08 -2602.352 0 Loop time of 3.26013 on 1 procs for 927 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 = -2602.30765306 -2602.3520474 -2602.3520474 Force two-norm initial, final = 13.4685 2.17922e-10 Force max component initial, final = 12.6339 1.98215e-10 Final line search alpha, max atom move = 1 1.98215e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4161 | 2.4161 | 2.4161 | 0.0 | 74.11 Neigh | 0.36763 | 0.36763 | 0.36763 | 0.0 | 11.28 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 3.36 Output | 0.015885 | 0.015885 | 0.015885 | 0.0 | 0.49 Modify | 0.016732 | 0.016732 | 0.016732 | 0.0 | 0.51 Other | | 0.3341 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 150 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 : 453789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453789 -2600.9842 -2600.9842 10078.255 -2126.3657 2505.6846 29855.447 -2600.9842 0 453800 -2601.0673 -2601.0673 -1628.4287 -921.74829 -2254.0837 -1709.454 -2601.0673 0 453900 -2601.087 -2601.087 -167.60402 -278.85202 -96.148738 -127.81129 -2601.087 0 454000 -2601.0873 -2601.0873 29.664453 -23.705462 75.887953 36.810869 -2601.0873 0 454100 -2601.0873 -2601.0873 -2.5906162 1.387375 1.731951 -10.891175 -2601.0873 0 454200 -2601.0873 -2601.0873 2.808491 2.1482392 3.0090805 3.2681533 -2601.0873 0 454300 -2601.0873 -2601.0873 0.0087101818 0.038742718 -0.016100703 0.0034885303 -2601.0873 0 454400 -2601.0873 -2601.0873 0.00010956325 0.00020289928 7.7392115e-05 4.8398358e-05 -2601.0873 0 454465 -2601.0873 -2601.0873 4.3293905e-07 2.0551233e-07 6.3839346e-07 4.5491138e-07 -2601.0873 0 Loop time of 1.90162 on 1 procs for 676 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 = -2600.98416401 -2601.0873434 -2601.0873434 Force two-norm initial, final = 21.247 5.44807e-10 Force max component initial, final = 19.9508 4.26722e-10 Final line search alpha, max atom move = 1 4.26722e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2981 | 1.2981 | 1.2981 | 0.0 | 68.26 Neigh | 0.34869 | 0.34869 | 0.34869 | 0.0 | 18.34 Comm | 0.082636 | 0.082636 | 0.082636 | 0.0 | 4.35 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.1713 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 183 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 : 454465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454465 -2599.4872 -2599.4872 11961.495 -2558.9272 2941.1529 35502.26 -2599.4872 0 454500 -2599.619 -2599.619 -74.515079 1351.1889 -3334.4383 1759.7042 -2599.619 0 454600 -2599.6284 -2599.6284 155.02973 344.79516 329.09797 -208.80393 -2599.6284 0 454700 -2599.6286 -2599.6286 -11.45275 -44.40403 42.206582 -32.160801 -2599.6286 0 454800 -2599.6286 -2599.6286 3.304046 13.732068 14.199403 -18.019333 -2599.6286 0 454900 -2599.6286 -2599.6286 7.0028839 -26.532291 41.561461 5.9794809 -2599.6286 0 455000 -2599.6286 -2599.6286 0.82077484 0.43889628 0.95726824 1.06616 -2599.6286 0 455100 -2599.6286 -2599.6286 -0.051755845 -0.086405161 0.01060965 -0.079472023 -2599.6286 0 455200 -2599.6286 -2599.6286 -1.5922826e-05 0.00015505557 -0.00015416385 -4.8660197e-05 -2599.6286 0 455264 -2599.6286 -2599.6286 -1.4258288e-07 1.0705496e-06 -9.9358936e-07 -5.0470886e-07 -2599.6286 0 Loop time of 3.05672 on 1 procs for 799 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 = -2599.487174 -2599.62859221 -2599.62859221 Force two-norm initial, final = 25.2522 1.62225e-09 Force max component initial, final = 23.7324 7.16033e-10 Final line search alpha, max atom move = 1 7.16033e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2352 | 2.2352 | 2.2352 | 0.0 | 73.12 Neigh | 0.47983 | 0.47983 | 0.47983 | 0.0 | 15.70 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 3.82 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.03 Other | | 0.2237 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 233 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 : 455264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455264 -2598.0063 -2598.0063 12162.031 -3193.4991 3075.6772 36603.915 -2598.0063 0 455300 -2598.1463 -2598.1463 1051.8893 3415.6426 -2111.8733 1851.8984 -2598.1463 0 455400 -2598.1538 -2598.1538 23.082336 57.064277 7.6319061 4.550823 -2598.1538 0 455500 -2598.1538 -2598.1538 -86.189173 -41.243307 -34.846559 -182.47765 -2598.1538 0 455600 -2598.1538 -2598.1538 -2.2716794 -1.1651467 -5.3446784 -0.30521315 -2598.1538 0 455700 -2598.1538 -2598.1538 1.3803053 0.37993668 1.4246711 2.3363082 -2598.1538 0 455800 -2598.1538 -2598.1538 0.03597727 0.089134102 -0.11786927 0.13666698 -2598.1538 0 455900 -2598.1538 -2598.1538 0.0001885702 -0.0007940963 0.0059924609 -0.004632654 -2598.1538 0 455992 -2598.1538 -2598.1538 -5.3195166e-06 0.00028984243 7.0173308e-05 -0.00037597429 -2598.1538 0 Loop time of 2.67983 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 = -2598.00632493 -2598.1538345 -2598.1538345 Force two-norm initial, final = 26.0524 4.1541e-07 Force max component initial, final = 24.479 2.51421e-07 Final line search alpha, max atom move = 1 2.51421e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9201 | 1.9201 | 1.9201 | 0.0 | 71.65 Neigh | 0.43083 | 0.43083 | 0.43083 | 0.0 | 16.08 Comm | 0.071888 | 0.071888 | 0.071888 | 0.0 | 2.68 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.03 Other | | 0.2561 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 184 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 : 455992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455992 -2596.6476 -2596.6476 11583.916 -3110.5179 2792.1079 35070.158 -2596.6476 0 456000 -2596.7401 -2596.7401 -8776.0873 -5487.1043 -18698.923 -2142.2349 -2596.7401 0 456100 -2596.7796 -2596.7796 2.5780547 -34.713436 -85.082245 127.52985 -2596.7796 0 456200 -2596.7797 -2596.7797 0.09861489 7.4469858 0.32406302 -7.4752042 -2596.7797 0 456300 -2596.7797 -2596.7797 -5.8876471 5.0163882 -8.2827403 -14.396589 -2596.7797 0 456400 -2596.7797 -2596.7797 2.7699463 1.4893244 -2.9242361 9.7447506 -2596.7797 0 456500 -2596.7797 -2596.7797 1.1997198 6.8034666 -1.4857319 -1.7185754 -2596.7797 0 456600 -2596.7797 -2596.7797 0.26664883 -0.10798812 0.67506531 0.23286929 -2596.7797 0 456700 -2596.7797 -2596.7797 0.77437443 0.73956026 0.41860021 1.1649628 -2596.7797 0 456800 -2596.7797 -2596.7797 -0.0041654493 0.0036530375 0.0042798479 -0.020429233 -2596.7797 0 456856 -2596.7797 -2596.7797 0.026348917 0.08730008 0.048962553 -0.05721588 -2596.7797 0 Loop time of 3.04339 on 1 procs for 864 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 = -2596.64763482 -2596.77972672 -2596.77972672 Force two-norm initial, final = 24.9118 8.90822e-05 Force max component initial, final = 23.4635 5.84381e-05 Final line search alpha, max atom move = 1 5.84381e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2263 | 2.2263 | 2.2263 | 0.0 | 73.15 Neigh | 0.41589 | 0.41589 | 0.41589 | 0.0 | 13.67 Comm | 0.091185 | 0.091185 | 0.091185 | 0.0 | 3.00 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.03 Other | | 0.3088 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 183 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 : 456856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456856 -2595.4655 -2595.4655 10092.534 -3093.2279 2444.6103 30926.22 -2595.4655 0 456900 -2595.5659 -2595.5659 623.20466 -129.66801 296.61819 1702.6638 -2595.5659 0 457000 -2595.5695 -2595.5695 23.457673 68.732859 -49.5614 51.201561 -2595.5695 0 457100 -2595.5696 -2595.5696 -14.474577 -10.002941 -16.05244 -17.368352 -2595.5696 0 457200 -2595.5696 -2595.5696 -5.4306721 -18.233554 7.7948842 -5.8533463 -2595.5696 0 457300 -2595.5696 -2595.5696 0.67796168 7.8800499 -1.2588396 -4.5873253 -2595.5696 0 457400 -2595.5696 -2595.5696 0.57068718 0.23068785 0.45656739 1.0248063 -2595.5696 0 457500 -2595.5696 -2595.5696 0.023607682 0.048121936 0.025770612 -0.0030695017 -2595.5696 0 457600 -2595.5696 -2595.5696 -9.0596395e-06 -9.3323916e-06 -8.7755011e-06 -9.0710259e-06 -2595.5696 0 457657 -2595.5696 -2595.5696 -3.433916e-07 -1.2587954e-07 -4.5285969e-07 -4.5143556e-07 -2595.5696 0 Loop time of 2.88187 on 1 procs for 801 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 = -2595.46547362 -2595.56962192 -2595.56962192 Force two-norm initial, final = 21.9946 4.5879e-10 Force max component initial, final = 20.6999 3.03216e-10 Final line search alpha, max atom move = 1 3.03216e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0626 | 2.0626 | 2.0626 | 0.0 | 71.57 Neigh | 0.41865 | 0.41865 | 0.41865 | 0.0 | 14.53 Comm | 0.10489 | 0.10489 | 0.10489 | 0.0 | 3.64 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.03 Other | | 0.2946 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 192 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 : 457657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457657 -2594.4767 -2594.4767 8576.9055 -2603.8257 2057.6646 26276.878 -2594.4767 0 457700 -2594.5496 -2594.5496 215.44322 -282.47085 142.71328 786.08722 -2594.5496 0 457800 -2594.5519 -2594.5519 -144.59997 6.6730268 -497.33109 56.858164 -2594.5519 0 457900 -2594.552 -2594.552 20.578941 60.393777 73.90586 -72.562815 -2594.552 0 458000 -2594.552 -2594.552 -3.1252192 -1.9431231 -3.8815798 -3.5509548 -2594.552 0 458100 -2594.552 -2594.552 -0.24729252 -0.11801755 -0.1642293 -0.45963072 -2594.552 0 458200 -2594.552 -2594.552 -0.025554634 -0.029405688 -0.03018769 -0.017070524 -2594.552 0 458220 -2594.552 -2594.552 -0.039648981 -0.03622841 0.0090030008 -0.091721533 -2594.552 0 Loop time of 2.13053 on 1 procs for 563 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 = -2594.47674801 -2594.55200518 -2594.55200518 Force two-norm initial, final = 18.6689 7.72553e-05 Force max component initial, final = 17.5947 6.1415e-05 Final line search alpha, max atom move = 1 6.1415e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.398 | 1.398 | 1.398 | 0.0 | 65.62 Neigh | 0.40844 | 0.40844 | 0.40844 | 0.0 | 19.17 Comm | 0.070822 | 0.070822 | 0.070822 | 0.0 | 3.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.03 Other | | 0.2524 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 193 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 : 458220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458220 -2593.6889 -2593.6889 6917.4792 -2240.0747 1625.5106 21367.002 -2593.6889 0 458300 -2593.7372 -2593.7372 -349.53709 338.24483 -568.78622 -818.06987 -2593.7372 0 458400 -2593.7381 -2593.7381 62.041083 9.5215231 151.10804 25.49369 -2593.7381 0 458500 -2593.7381 -2593.7381 2.502491 -8.1159801 3.7655998 11.857853 -2593.7381 0 458600 -2593.7381 -2593.7381 -2.4675662 10.262916 -14.717596 -2.9480187 -2593.7381 0 458700 -2593.7381 -2593.7381 -1.2365895 -0.99394612 -0.30564296 -2.4101795 -2593.7381 0 458800 -2593.7381 -2593.7381 0.0039921839 0.047153292 -0.011092427 -0.024084314 -2593.7381 0 458900 -2593.7381 -2593.7381 0.0027471332 0.01511581 -0.018697468 0.011823058 -2593.7381 0 459000 -2593.7381 -2593.7381 1.4341031e-06 3.1411486e-06 5.9747138e-07 5.6368919e-07 -2593.7381 0 459082 -2593.7381 -2593.7381 4.7885859e-07 2.3254927e-07 9.2580265e-07 2.7822386e-07 -2593.7381 0 Loop time of 3.09609 on 1 procs for 862 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 = -2593.68892076 -2593.7381354 -2593.7381354 Force two-norm initial, final = 15.1601 6.76353e-10 Force max component initial, final = 14.312 6.20274e-10 Final line search alpha, max atom move = 1 6.20274e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0079 | 2.0079 | 2.0079 | 0.0 | 64.85 Neigh | 0.59343 | 0.59343 | 0.59343 | 0.0 | 19.17 Comm | 0.18177 | 0.18177 | 0.18177 | 0.0 | 5.87 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.03 Other | | 0.3118 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 215 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 : 459082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459082 -2593.1017 -2593.1017 4987.728 -1875.1503 1161.4758 15676.858 -2593.1017 0 459100 -2593.1254 -2593.1254 649.93591 253.57861 1535.2922 160.93687 -2593.1254 0 459200 -2593.1291 -2593.1291 -384.51157 -538.52012 109.51233 -724.52693 -2593.1291 0 459300 -2593.1292 -2593.1292 -1.3278271 -13.459749 -51.429123 60.905391 -2593.1292 0 459400 -2593.1292 -2593.1292 5.3002711 42.500078 -16.491861 -10.107404 -2593.1292 0 459500 -2593.1292 -2593.1292 0.076349144 -0.209497 1.7181153 -1.2795709 -2593.1292 0 459600 -2593.1292 -2593.1292 -0.077715345 0.27093872 -0.34355242 -0.16053234 -2593.1292 0 459700 -2593.1292 -2593.1292 -0.1362687 -0.29531995 -0.032280082 -0.081206075 -2593.1292 0 459800 -2593.1292 -2593.1292 -0.0061220165 0.049149981 -0.014955527 -0.052560503 -2593.1292 0 459857 -2593.1292 -2593.1292 -0.00043412402 -0.00050241577 -0.00052059204 -0.00027936426 -2593.1292 0 Loop time of 2.82449 on 1 procs for 775 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 = -2593.10169092 -2593.12921709 -2593.12921709 Force two-norm initial, final = 11.1504 6.06735e-07 Force max component initial, final = 10.5035 3.48865e-07 Final line search alpha, max atom move = 1 3.48865e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9637 | 1.9637 | 1.9637 | 0.0 | 69.52 Neigh | 0.46693 | 0.46693 | 0.46693 | 0.0 | 16.53 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 3.96 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.013609 | 0.013609 | 0.013609 | 0.0 | 0.48 Other | | 0.2682 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 194 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 : 459857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459857 -2592.7118 -2592.7118 3337.3709 -1315.546 818.58529 10509.073 -2592.7118 0 459900 -2592.7236 -2592.7236 -306.80517 -66.023139 -635.91305 -218.47932 -2592.7236 0 460000 -2592.7241 -2592.7241 7.3151937 20.479196 24.780486 -23.314101 -2592.7241 0 460100 -2592.7242 -2592.7242 13.602444 11.107236 11.069667 18.630427 -2592.7242 0 460200 -2592.7242 -2592.7242 1.6111056 2.3177286 6.0681924 -3.5526041 -2592.7242 0 460300 -2592.7242 -2592.7242 -0.072082345 -0.06539095 -0.050468536 -0.10038755 -2592.7242 0 460400 -2592.7242 -2592.7242 0.0047635294 0.0019731323 0.0035326298 0.008784826 -2592.7242 0 460500 -2592.7242 -2592.7242 0.00011954663 -0.0033736308 0.00052964923 0.0032026215 -2592.7242 0 460600 -2592.7242 -2592.7242 -1.7502976e-07 -7.0916695e-06 9.6025019e-06 -3.0359217e-06 -2592.7242 0 460647 -2592.7242 -2592.7242 6.8909095e-07 1.175535e-06 -1.0266353e-06 1.9183732e-06 -2592.7242 0 Loop time of 2.73171 on 1 procs for 790 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 = -2592.71182386 -2592.72415879 -2592.72415879 Force two-norm initial, final = 7.47179 1.66713e-09 Force max component initial, final = 7.04259 1.28558e-09 Final line search alpha, max atom move = 1 1.28558e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9596 | 1.9596 | 1.9596 | 0.0 | 71.74 Neigh | 0.37972 | 0.37972 | 0.37972 | 0.0 | 13.90 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 3.77 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.03 Other | | 0.2881 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 152 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 : 460647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460647 -2592.5171 -2592.5171 1729.9028 -460.77351 394.53693 5255.945 -2592.5171 0 460700 -2592.5202 -2592.5202 34.155968 39.92448 57.825714 4.7177106 -2592.5202 0 460800 -2592.5203 -2592.5203 4.4281126 12.010062 -1.9539022 3.2281781 -2592.5203 0 460900 -2592.5203 -2592.5203 -1.6663086 -1.9607003 0.73387113 -3.7720967 -2592.5203 0 460926 -2592.5203 -2592.5203 -0.93860242 -1.710624 -1.0024912 -0.10269204 -2592.5203 0 Loop time of 0.80657 on 1 procs for 279 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 = -2592.51714356 -2592.52029799 -2592.52029799 Force two-norm initial, final = 3.72343 0.0016211 Force max component initial, final = 3.52274 0.00114662 Final line search alpha, max atom move = 1 0.00114662 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49428 | 0.49428 | 0.49428 | 0.0 | 61.28 Neigh | 0.19572 | 0.19572 | 0.19572 | 0.0 | 24.27 Comm | 0.062172 | 0.062172 | 0.062172 | 0.0 | 7.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.04 Other | | 0.05399 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460926 -2592.5158 -2592.5158 10.486314 -56.482115 48.943383 38.997675 -2592.5158 0 461000 -2592.5158 -2592.5158 0.71566825 0.83316239 -0.85434691 2.1681893 -2592.5158 0 461100 -2592.5158 -2592.5158 0.34595989 0.83828649 0.61907558 -0.41948239 -2592.5158 0 461200 -2592.5158 -2592.5158 0.069452417 0.52279719 -0.13327692 -0.18116302 -2592.5158 0 461300 -2592.5158 -2592.5158 0.096223715 0.10215564 0.081096186 0.10541932 -2592.5158 0 461400 -2592.5158 -2592.5158 0.028992163 0.060502967 -0.022839723 0.049313245 -2592.5158 0 461407 -2592.5158 -2592.5158 -0.023128322 0.030997596 -0.03727994 -0.063102622 -2592.5158 0 Loop time of 1.24072 on 1 procs for 481 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 = -2592.51579763 -2592.51579933 -2592.51579933 Force two-norm initial, final = 0.0640018 8.71988e-05 Force max component initial, final = 0.0378594 4.2297e-05 Final line search alpha, max atom move = 1 4.2297e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98693 | 0.98693 | 0.98693 | 0.0 | 79.55 Neigh | 0.008441 | 0.008441 | 0.008441 | 0.0 | 0.68 Comm | 0.061321 | 0.061321 | 0.061321 | 0.0 | 4.94 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.012814 | 0.012814 | 0.012814 | 0.0 | 1.03 Other | | 0.1711 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461407 -2592.7087 -2592.7087 -1478.6103 686.01289 -351.8514 -4769.9925 -2592.7087 0 461500 -2592.7114 -2592.7114 -36.243882 -64.927005 276.34568 -320.15032 -2592.7114 0 461600 -2592.7114 -2592.7114 -3.3863291 -12.28722 -7.4342015 9.562434 -2592.7114 0 461700 -2592.7114 -2592.7114 -1.3901032 2.0975792 -0.18541909 -6.0824697 -2592.7114 0 461800 -2592.7114 -2592.7114 0.057951745 0.08319966 -0.019833256 0.11048883 -2592.7114 0 461844 -2592.7114 -2592.7114 -0.0061167013 0.040654038 0.20542162 -0.26442576 -2592.7114 0 Loop time of 1.32048 on 1 procs for 437 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 = -2592.7086791 -2592.71140147 -2592.71140147 Force two-norm initial, final = 3.40096 0.000325748 Force max component initial, final = 3.19728 0.000177242 Final line search alpha, max atom move = 1 0.000177242 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94189 | 0.94189 | 0.94189 | 0.0 | 71.33 Neigh | 0.20971 | 0.20971 | 0.20971 | 0.0 | 15.88 Comm | 0.044384 | 0.044384 | 0.044384 | 0.0 | 3.36 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.04 Other | | 0.1238 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461844 -2593.0959 -2593.0959 -3051.4 1158.8203 -705.35516 -9607.665 -2593.0959 0 461900 -2593.1067 -2593.1067 429.02372 428.03769 607.55193 251.48155 -2593.1067 0 462000 -2593.1071 -2593.1071 11.984266 -9.7598523 27.695391 18.01726 -2593.1071 0 462100 -2593.1071 -2593.1071 -3.0488109 -7.6828068 1.3766738 -2.8402995 -2593.1071 0 462200 -2593.1071 -2593.1071 -1.2510443 2.0499461 -10.895712 5.0926332 -2593.1071 0 462300 -2593.1071 -2593.1071 -0.46352819 -0.90913225 -0.26099396 -0.22045837 -2593.1071 0 462400 -2593.1071 -2593.1071 -0.28341247 -0.47526303 -0.32195995 -0.053014429 -2593.1071 0 462500 -2593.1071 -2593.1071 -0.064716715 -0.09027418 -0.1394477 0.03557173 -2593.1071 0 462600 -2593.1071 -2593.1071 0.011050537 0.010518669 0.019072114 0.0035608289 -2593.1071 0 462700 -2593.1071 -2593.1071 2.0011309e-06 -4.1391827e-05 3.5868479e-05 1.152674e-05 -2593.1071 0 462800 -2593.1071 -2593.1071 -8.5748452e-08 1.5043089e-07 -2.1303665e-07 -1.946396e-07 -2593.1071 0 462820 -2593.1071 -2593.1071 -1.0676663e-07 -7.8992503e-08 -1.5972313e-07 -8.1584265e-08 -2593.1071 0 Loop time of 2.30279 on 1 procs for 976 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 = -2593.09594095 -2593.10712493 -2593.10712493 Force two-norm initial, final = 6.8287 1.60281e-10 Force max component initial, final = 6.43949 1.0704e-10 Final line search alpha, max atom move = 1 1.0704e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6673 | 1.6673 | 1.6673 | 0.0 | 72.40 Neigh | 0.30343 | 0.30343 | 0.30343 | 0.0 | 13.18 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 5.00 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.05 Other | | 0.2154 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62636 ave 62636 max 62636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62636 Ave neighs/atom = 539.966 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462820 -2593.6803 -2593.6803 -4679.8948 1517.5404 -1162.33 -14394.895 -2593.6803 0 462900 -2593.7051 -2593.7051 -151.27045 -375.73806 459.84398 -537.91727 -2593.7051 0 463000 -2593.7056 -2593.7056 -30.021613 88.576366 -44.434644 -134.20656 -2593.7056 0 463100 -2593.7056 -2593.7056 3.3857461 3.100353 -3.1695166 10.226402 -2593.7056 0 463200 -2593.7056 -2593.7056 -0.077664928 -0.16862345 0.71957813 -0.78394947 -2593.7056 0 463300 -2593.7056 -2593.7056 0.40190499 -0.13108939 0.97763303 0.35917134 -2593.7056 0 463400 -2593.7056 -2593.7056 -0.00013354911 -0.21000107 0.29004255 -0.080442125 -2593.7056 0 463500 -2593.7056 -2593.7056 -0.32704044 -0.59389542 -0.039958239 -0.34726766 -2593.7056 0 463600 -2593.7056 -2593.7056 0.00046054066 -0.0058195116 -0.0049283189 0.012129452 -2593.7056 0 463700 -2593.7056 -2593.7056 0.00019251918 5.3040976e-05 0.00011507074 0.00040944583 -2593.7056 0 463747 -2593.7056 -2593.7056 -1.6966096e-06 5.1365217e-06 4.6800348e-06 -1.4906385e-05 -2593.7056 0 Loop time of 2.44959 on 1 procs for 927 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 = -2593.68029288 -2593.70561169 -2593.70561169 Force two-norm initial, final = 10.215 1.18714e-08 Force max component initial, final = 9.64678 9.98958e-09 Final line search alpha, max atom move = 1 9.98958e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7307 | 1.7307 | 1.7307 | 0.0 | 70.65 Neigh | 0.3556 | 0.3556 | 0.3556 | 0.0 | 14.52 Comm | 0.15827 | 0.15827 | 0.15827 | 0.0 | 6.46 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Other | | 0.2036 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 158 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 : 463747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463747 -2594.4649 -2594.4649 -6042.1071 1950.9362 -1376.0521 -18701.205 -2594.4649 0 463800 -2594.5075 -2594.5075 382.82854 -1337.5877 -621.96048 3108.0338 -2594.5075 0 463900 -2594.5091 -2594.5091 -83.875934 -201.3969 318.46692 -368.69783 -2594.5091 0 464000 -2594.5092 -2594.5092 -56.710673 -8.3518957 -61.474346 -100.30578 -2594.5092 0 464100 -2594.5092 -2594.5092 -7.9119479 -21.502448 3.3626919 -5.5960879 -2594.5092 0 464200 -2594.5092 -2594.5092 4.0149373 3.6241669 3.1647453 5.2558997 -2594.5092 0 464300 -2594.5092 -2594.5092 -0.37030359 -0.42400997 0.0060387654 -0.69293957 -2594.5092 0 464400 -2594.5092 -2594.5092 -0.001515231 -0.13701194 0.011405506 0.12106075 -2594.5092 0 464500 -2594.5092 -2594.5092 -0.022223209 -0.020960476 -0.027159767 -0.018549383 -2594.5092 0 464600 -2594.5092 -2594.5092 -3.7390638e-05 -4.8500061e-05 -5.2993228e-05 -1.0678625e-05 -2594.5092 0 464700 -2594.5092 -2594.5092 -2.5610785e-07 -4.2541872e-07 1.7540444e-07 -5.1830927e-07 -2594.5092 0 464712 -2594.5092 -2594.5092 -8.9642363e-07 -3.2837478e-06 1.5479847e-06 -9.5350782e-07 -2594.5092 0 Loop time of 2.52429 on 1 procs for 965 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 = -2594.46488164 -2594.50919683 -2594.50919683 Force two-norm initial, final = 13.2775 2.61124e-09 Force max component initial, final = 12.53 2.19947e-09 Final line search alpha, max atom move = 1 2.19947e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9319 | 1.9319 | 1.9319 | 0.0 | 76.53 Neigh | 0.2754 | 0.2754 | 0.2754 | 0.0 | 10.91 Comm | 0.095499 | 0.095499 | 0.095499 | 0.0 | 3.78 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.05 Other | | 0.22 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 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 : 464712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464712 -2595.4499 -2595.4499 -7489.1925 2207.8815 -1780.443 -22895.016 -2595.4499 0 464800 -2595.5165 -2595.5165 -140.57593 233.85068 -797.66727 142.0888 -2595.5165 0 464900 -2595.5174 -2595.5174 44.186638 -65.301454 183.55102 14.310347 -2595.5174 0 465000 -2595.5174 -2595.5174 -1.3372993 28.742949 -14.541962 -18.212885 -2595.5174 0 465100 -2595.5174 -2595.5174 -11.673549 -4.9434888 -18.873773 -11.203386 -2595.5174 0 465200 -2595.5174 -2595.5174 -0.050314031 -1.3884751 1.9922959 -0.75476293 -2595.5174 0 465289 -2595.5174 -2595.5174 0.44055572 0.79931757 0.39091352 0.13143607 -2595.5174 0 Loop time of 1.72464 on 1 procs for 577 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 = -2595.44990149 -2595.51741481 -2595.51741481 Force two-norm initial, final = 16.2524 0.000650869 Force max component initial, final = 15.3357 0.0005352 Final line search alpha, max atom move = 1 0.0005352 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 69.43 Neigh | 0.32543 | 0.32543 | 0.32543 | 0.0 | 18.87 Comm | 0.081144 | 0.081144 | 0.081144 | 0.0 | 4.70 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.04 Other | | 0.1199 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 221 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 : 465289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465289 -2596.6258 -2596.6258 -8669.6506 2539.243 -2046.5843 -26501.611 -2596.6258 0 465300 -2596.6995 -2596.6995 -4070.2714 -9875.7789 -5286.1771 2951.1419 -2596.6995 0 465400 -2596.7179 -2596.7179 139.44859 495.87071 559.46472 -636.98965 -2596.7179 0 465500 -2596.7184 -2596.7184 -8.8037258 -60.362215 37.243807 -3.2927693 -2596.7184 0 465600 -2596.7184 -2596.7184 6.6254564 2.0656299 13.770183 4.0405561 -2596.7184 0 465700 -2596.7184 -2596.7184 -2.391115 3.021321 -5.0811266 -5.1135394 -2596.7184 0 465800 -2596.7184 -2596.7184 -0.0024026335 0.0072765326 0.0066844636 -0.021168897 -2596.7184 0 465900 -2596.7184 -2596.7184 -0.063019573 -0.069085805 -0.075740316 -0.044232598 -2596.7184 0 466000 -2596.7184 -2596.7184 -0.0024945933 -0.012813854 -0.012622991 0.017953065 -2596.7184 0 466090 -2596.7184 -2596.7184 3.4265099e-07 1.873916e-05 -6.4206364e-06 -1.1290571e-05 -2596.7184 0 Loop time of 2.20394 on 1 procs for 801 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 = -2596.62575996 -2596.71842461 -2596.71842461 Force two-norm initial, final = 18.8232 1.80909e-08 Force max component initial, final = 17.7456 1.25421e-08 Final line search alpha, max atom move = 1 1.25421e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 74.25 Neigh | 0.24142 | 0.24142 | 0.24142 | 0.0 | 10.95 Comm | 0.091631 | 0.091631 | 0.091631 | 0.0 | 4.16 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.04 Other | | 0.2333 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 213 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 : 466090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466090 -2597.9674 -2597.9674 -9636.3381 2639.1637 -2199.8151 -29348.363 -2597.9674 0 466100 -2598.0556 -2598.0556 -13274.55 -25313.71 -10088.982 -4420.9572 -2598.0556 0 466200 -2598.0831 -2598.0831 186.62027 180.90156 217.89412 161.06512 -2598.0831 0 466300 -2598.0837 -2598.0837 -30.325041 -54.67227 39.658521 -75.961373 -2598.0837 0 466400 -2598.0838 -2598.0838 36.515922 -21.843263 119.71848 11.672553 -2598.0838 0 466500 -2598.0838 -2598.0838 -31.726366 19.354451 -42.977726 -71.555824 -2598.0838 0 466600 -2598.0838 -2598.0838 2.1786535 -0.51352962 0.5837346 6.4657556 -2598.0838 0 466700 -2598.0838 -2598.0838 0.20205971 0.089645739 0.23918907 0.27734432 -2598.0838 0 466740 -2598.0838 -2598.0838 0.005872825 0.011294575 -0.010346335 0.016670236 -2598.0838 0 Loop time of 2.49839 on 1 procs for 650 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 = -2597.96739249 -2598.08375778 -2598.08375778 Force two-norm initial, final = 20.8439 2.71661e-05 Force max component initial, final = 19.6442 1.11586e-05 Final line search alpha, max atom move = 1 1.11586e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6469 | 1.6469 | 1.6469 | 0.0 | 65.92 Neigh | 0.51142 | 0.51142 | 0.51142 | 0.0 | 20.47 Comm | 0.15947 | 0.15947 | 0.15947 | 0.0 | 6.38 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.03 Other | | 0.1796 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62756 ave 62756 max 62756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62756 Ave neighs/atom = 541 Neighbor list builds = 242 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 : 466740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466740 -2599.4234 -2599.4234 -10180.791 2573.5732 -2435.9063 -30680.04 -2599.4234 0 466800 -2599.5504 -2599.5504 98.85249 91.463626 -427.94545 633.0393 -2599.5504 0 466900 -2599.5535 -2599.5535 93.034384 -16.165012 224.07437 71.193799 -2599.5535 0 467000 -2599.5536 -2599.5536 13.062835 63.451906 -36.691046 12.427645 -2599.5536 0 467100 -2599.5536 -2599.5536 0.84519513 1.3623563 0.95644877 0.21678033 -2599.5536 0 467200 -2599.5536 -2599.5536 7.1178252 5.1481363 14.970977 1.2343629 -2599.5536 0 467300 -2599.5536 -2599.5536 -0.16406008 -0.026233021 -0.17727303 -0.28867421 -2599.5536 0 467400 -2599.5536 -2599.5536 -0.12194157 -0.24754575 -0.077936757 -0.0403422 -2599.5536 0 467500 -2599.5536 -2599.5536 -0.0062177392 -0.0010606428 -0.01750099 -9.1585025e-05 -2599.5536 0 467600 -2599.5536 -2599.5536 -0.00011322768 -3.0097068e-05 -0.00011999221 -0.00018959377 -2599.5536 0 467700 -2599.5536 -2599.5536 -1.8858784e-06 -1.7463324e-06 -2.1746943e-06 -1.7366086e-06 -2599.5536 0 467800 -2599.5536 -2599.5536 1.7328721e-07 3.5556003e-07 1.1469944e-07 4.9602147e-08 -2599.5536 0 467831 -2599.5536 -2599.5536 2.9202225e-08 -1.6023359e-07 1.2058023e-07 1.2726004e-07 -2599.5536 0 Loop time of 3.80161 on 1 procs for 1091 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 = -2599.42337588 -2599.55357603 -2599.55357603 Force two-norm initial, final = 21.8118 1.62515e-10 Force max component initial, final = 20.5268 1.07147e-10 Final line search alpha, max atom move = 1 1.07147e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8744 | 2.8744 | 2.8744 | 0.0 | 75.61 Neigh | 0.4657 | 0.4657 | 0.4657 | 0.0 | 12.25 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 3.30 Output | 0.016393 | 0.016393 | 0.016393 | 0.0 | 0.43 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.03 Other | | 0.3185 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 194 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 : 467831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467831 -2600.8902 -2600.8902 -10095.374 2254.9377 -2493.7192 -30047.341 -2600.8902 0 467900 -2601.0132 -2601.0132 1874.6137 4342.7691 -798.19531 2079.2674 -2601.0132 0 468000 -2601.0165 -2601.0165 -145.41089 45.54504 -121.09793 -360.67978 -2601.0165 0 468100 -2601.0166 -2601.0166 -26.29619 -46.342573 51.567753 -84.11375 -2601.0166 0 468200 -2601.0166 -2601.0166 11.190183 20.210233 -10.450099 23.810416 -2601.0166 0 468300 -2601.0166 -2601.0166 0.62025486 1.2940489 -0.10726689 0.6739826 -2601.0166 0 468400 -2601.0166 -2601.0166 0.05425677 0.52648609 0.34609735 -0.70981313 -2601.0166 0 468415 -2601.0166 -2601.0166 -0.1817195 -0.0044494597 -0.66812677 0.12741772 -2601.0166 0 Loop time of 2.26559 on 1 procs for 584 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 = -2600.89018991 -2601.01658883 -2601.01658883 Force two-norm initial, final = 21.3669 0.00059727 Force max component initial, final = 20.0947 0.000446668 Final line search alpha, max atom move = 1 0.000446668 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5277 | 1.5277 | 1.5277 | 0.0 | 67.43 Neigh | 0.37167 | 0.37167 | 0.37167 | 0.0 | 16.41 Comm | 0.093035 | 0.093035 | 0.093035 | 0.0 | 4.11 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.03 Other | | 0.2723 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 194 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 : 468415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468415 -2602.1998 -2602.1998 -8901.3623 1725.7775 -2139.0161 -26290.848 -2602.1998 0 468500 -2602.2949 -2602.2949 27.611079 1235.8493 -556.24486 -596.77119 -2602.2949 0 468600 -2602.2956 -2602.2956 -37.204079 54.073137 -178.97393 13.288551 -2602.2956 0 468700 -2602.2957 -2602.2957 -3.2153478 1.0687803 -10.350845 -0.36397856 -2602.2957 0 468800 -2602.2957 -2602.2957 2.8662496 1.0582307 7.5532461 -0.012728008 -2602.2957 0 468900 -2602.2957 -2602.2957 -0.98445991 0.79657175 -1.2147005 -2.535251 -2602.2957 0 469000 -2602.2957 -2602.2957 -0.29021418 -0.37912497 -0.61382744 0.12230987 -2602.2957 0 469083 -2602.2957 -2602.2957 0.025666826 0.0055982221 7.6857817e-06 0.07139457 -2602.2957 0 Loop time of 2.50556 on 1 procs for 668 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 = -2602.1998125 -2602.29567826 -2602.29567826 Force two-norm initial, final = 18.6832 4.94599e-05 Force max component initial, final = 17.5751 4.773e-05 Final line search alpha, max atom move = 1 4.773e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7255 | 1.7255 | 1.7255 | 0.0 | 68.87 Neigh | 0.49015 | 0.49015 | 0.49015 | 0.0 | 19.56 Comm | 0.081138 | 0.081138 | 0.081138 | 0.0 | 3.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.03 Other | | 0.2079 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 192 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 : 469083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469083 -2603.1216 -2603.1216 -6113.9316 984.3536 -1408.0896 -17918.059 -2603.1216 0 469100 -2603.1596 -2603.1596 -469.49999 -410.87876 -318.69183 -678.92939 -2603.1596 0 469200 -2603.1661 -2603.1661 -57.801777 60.979748 -182.2713 -52.113775 -2603.1661 0 469300 -2603.1661 -2603.1661 -59.093185 -59.026366 -54.168557 -64.084633 -2603.1661 0 469400 -2603.1661 -2603.1661 -2.9975305 -13.256433 -2.210274 6.4741158 -2603.1661 0 469500 -2603.1661 -2603.1661 1.3655685 -1.7699985 1.0811969 4.7855073 -2603.1661 0 469600 -2603.1661 -2603.1661 1.8505358 3.201727 2.3463273 0.0035531242 -2603.1661 0 469700 -2603.1661 -2603.1661 -0.42438839 -0.35648319 -1.2133495 0.29666751 -2603.1661 0 469800 -2603.1661 -2603.1661 -1.3274117 -0.94147771 -2.0502716 -0.9904858 -2603.1661 0 469824 -2603.1661 -2603.1661 -0.74857479 0.15409856 -1.61512 -0.7847029 -2603.1661 0 Loop time of 2.79642 on 1 procs for 741 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 = -2603.12164033 -2603.1661144 -2603.1661144 Force two-norm initial, final = 12.7427 0.00122783 Force max component initial, final = 11.9738 0.00107911 Final line search alpha, max atom move = 1 0.00107911 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9323 | 1.9323 | 1.9323 | 0.0 | 69.10 Neigh | 0.44621 | 0.44621 | 0.44621 | 0.0 | 15.96 Comm | 0.15191 | 0.15191 | 0.15191 | 0.0 | 5.43 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.03 Other | | 0.2649 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 170 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 : 469824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469824 -2603.4228 -2603.4228 -1903.3533 78.560064 -262.89256 -5525.7274 -2603.4228 0 469900 -2603.4268 -2603.4268 -255.74464 -162.98231 -164.63559 -439.61603 -2603.4268 0 470000 -2603.4268 -2603.4268 -0.81020158 -2.5211342 -2.9580694 3.0485988 -2603.4268 0 470100 -2603.4269 -2603.4269 2.8301052 -4.7023358 5.4194864 7.7731651 -2603.4269 0 470200 -2603.4269 -2603.4269 -0.21245653 -0.22671497 -0.091050335 -0.31960427 -2603.4269 0 470300 -2603.4269 -2603.4269 -0.0043516043 -0.038373918 0.089667884 -0.064348779 -2603.4269 0 470313 -2603.4269 -2603.4269 0.010786624 0.047411729 -0.051997941 0.036946083 -2603.4269 0 Loop time of 1.88784 on 1 procs for 489 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 = -2603.42275025 -2603.42685051 -2603.42685051 Force two-norm initial, final = 3.92122 5.64711e-05 Force max component initial, final = 3.69174 3.47378e-05 Final line search alpha, max atom move = 1 3.47378e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 71.25 Neigh | 0.26802 | 0.26802 | 0.26802 | 0.0 | 14.20 Comm | 0.080329 | 0.080329 | 0.080329 | 0.0 | 4.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.03 Other | | 0.1936 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470313 -2603.003 -2603.003 3146.3476 -798.1261 1143.1542 9094.0147 -2603.003 0 470400 -2603.0135 -2603.0135 -55.265067 -111.14059 -348.90191 294.2473 -2603.0135 0 470500 -2603.0135 -2603.0135 7.3664289 3.5045929 -7.7861708 26.380865 -2603.0135 0 470600 -2603.0135 -2603.0135 1.7441507 -8.5899039 23.855488 -10.033132 -2603.0135 0 470700 -2603.0135 -2603.0135 -0.27088942 -0.31159133 0.086872207 -0.58794913 -2603.0135 0 470800 -2603.0135 -2603.0135 -0.10710022 0.1090907 -0.54226855 0.11187719 -2603.0135 0 470900 -2603.0135 -2603.0135 -0.22059122 -0.91977709 -0.35004399 0.60804742 -2603.0135 0 471000 -2603.0135 -2603.0135 -0.042435306 -0.078139556 -0.06302113 0.013854767 -2603.0135 0 471100 -2603.0135 -2603.0135 0.0029576902 0.0033242138 -0.0021589959 0.0077078526 -2603.0135 0 471200 -2603.0135 -2603.0135 4.1196897e-08 -1.3952197e-05 1.9914306e-06 1.2084357e-05 -2603.0135 0 471300 -2603.0135 -2603.0135 2.0926223e-06 1.1652684e-05 -3.8488381e-06 -1.5259787e-06 -2603.0135 0 471362 -2603.0135 -2603.0135 1.9487839e-07 3.0918707e-07 6.6204255e-08 2.0924385e-07 -2603.0135 0 Loop time of 3.29047 on 1 procs for 1049 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 = -2603.00300111 -2603.01349779 -2603.01349779 Force two-norm initial, final = 6.50874 3.09203e-10 Force max component initial, final = 6.0753 2.06589e-10 Final line search alpha, max atom move = 1 2.06589e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5193 | 2.5193 | 2.5193 | 0.0 | 76.56 Neigh | 0.32965 | 0.32965 | 0.32965 | 0.0 | 10.02 Comm | 0.14644 | 0.14644 | 0.14644 | 0.0 | 4.45 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.04 Other | | 0.2935 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 132 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 : 471362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471362 -2601.9783 -2601.9783 7452.3673 -2081.9318 2327.4807 22111.553 -2601.9783 0 471400 -2602.0343 -2602.0343 -606.8183 -496.32518 -471.2215 -852.90821 -2602.0343 0 471500 -2602.038 -2602.038 -93.365089 -100.21073 -154.37914 -25.505401 -2602.038 0 471600 -2602.038 -2602.038 14.721807 8.1908865 6.7101428 29.264391 -2602.038 0 471700 -2602.038 -2602.038 -4.0400901 -2.7005602 -10.604572 1.1848613 -2602.038 0 471800 -2602.038 -2602.038 1.4034567 -0.74780115 1.2374474 3.7207238 -2602.038 0 471887 -2602.038 -2602.038 -0.82783132 -0.91305687 -0.39459948 -1.1758376 -2602.038 0 Loop time of 2.19665 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 = -2601.97829533 -2602.03803342 -2602.03803342 Force two-norm initial, final = 15.8157 0.00108487 Force max component initial, final = 14.7733 0.00078556 Final line search alpha, max atom move = 1 0.00078556 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 64.10 Neigh | 0.49045 | 0.49045 | 0.49045 | 0.0 | 22.33 Comm | 0.10533 | 0.10533 | 0.10533 | 0.0 | 4.80 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.017354 | 0.017354 | 0.017354 | 0.0 | 0.79 Other | | 0.1754 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 207 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 : 471887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471887 -2600.607 -2600.607 10657.415 -2620.3063 3063.6356 31528.916 -2600.607 0 471900 -2600.6988 -2600.6988 3197.8955 6054.8844 2442.825 1095.9771 -2600.6988 0 472000 -2600.7203 -2600.7203 40.20734 -117.40359 149.97168 88.053927 -2600.7203 0 472100 -2600.7204 -2600.7204 109.82106 336.5845 96.327015 -103.44833 -2600.7204 0 472200 -2600.7204 -2600.7204 -7.3103534 -12.317705 19.432012 -29.045367 -2600.7204 0 472300 -2600.7204 -2600.7204 -0.70175066 0.39297865 -2.5029046 0.0046740087 -2600.7204 0 472400 -2600.7204 -2600.7204 -0.039881969 -0.21380814 0.06976573 0.024396507 -2600.7204 0 472500 -2600.7204 -2600.7204 6.603858e-05 0.00017786263 9.5101864e-05 -7.4848757e-05 -2600.7204 0 472600 -2600.7204 -2600.7204 -3.2869431e-07 1.3199444e-06 -1.4104311e-06 -8.9559625e-07 -2600.7204 0 472630 -2600.7204 -2600.7204 -1.5855945e-06 2.8798052e-06 -8.8038842e-06 1.1672955e-06 -2600.7204 0 Loop time of 2.38093 on 1 procs for 743 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 = -2600.60703821 -2600.72040092 -2600.72040092 Force two-norm initial, final = 22.4675 6.30504e-09 Force max component initial, final = 21.0707 5.88536e-09 Final line search alpha, max atom move = 1 5.88536e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7521 | 1.7521 | 1.7521 | 0.0 | 73.59 Neigh | 0.29672 | 0.29672 | 0.29672 | 0.0 | 12.46 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 4.96 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.04 Other | | 0.213 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 171 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 : 472630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472630 -2599.1344 -2599.1344 11950.496 -2983.2295 3417.4574 35417.259 -2599.1344 0 472700 -2599.2716 -2599.2716 -220.17127 152.10618 -530.2178 -282.4022 -2599.2716 0 472800 -2599.2741 -2599.2741 -129.58278 -121.99037 -115.48096 -151.27701 -2599.2741 0 472900 -2599.2742 -2599.2742 14.98403 5.1778279 33.088214 6.6860477 -2599.2742 0 473000 -2599.2742 -2599.2742 -8.3382589 -5.1501562 -9.257419 -10.607201 -2599.2742 0 473100 -2599.2742 -2599.2742 1.4200166 4.9127182 2.870587 -3.5232555 -2599.2742 0 473200 -2599.2742 -2599.2742 0.23551207 0.47050751 -0.015273744 0.25130243 -2599.2742 0 473300 -2599.2742 -2599.2742 0.018091709 0.024348649 0.019516648 0.010409831 -2599.2742 0 473400 -2599.2742 -2599.2742 0.01188393 0.029980662 0.023233482 -0.017562353 -2599.2742 0 473409 -2599.2742 -2599.2742 -0.018642807 -0.020209671 -0.015093032 -0.02062572 -2599.2742 0 Loop time of 2.92848 on 1 procs for 779 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 = -2599.13440885 -2599.27416263 -2599.27416263 Force two-norm initial, final = 25.2324 2.18702e-05 Force max component initial, final = 23.678 1.37883e-05 Final line search alpha, max atom move = 1 1.37883e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1971 | 2.1971 | 2.1971 | 0.0 | 75.02 Neigh | 0.40069 | 0.40069 | 0.40069 | 0.0 | 13.68 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 4.30 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.03 Other | | 0.2037 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 177 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 : 473409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473409 -2598.4502 -2598.4502 6185.0355 1401.0091 -1412.6265 18566.724 -2598.4502 0 473500 -2598.4902 -2598.4902 227.49445 177.21662 -2.0444341 507.31117 -2598.4902 0 473600 -2598.4904 -2598.4904 32.836574 88.710401 29.709782 -19.910459 -2598.4904 0 473700 -2598.4904 -2598.4904 20.79086 27.952604 19.821165 14.598812 -2598.4904 0 473800 -2598.4904 -2598.4904 -1.4252159 0.091327508 5.6909103 -10.057886 -2598.4904 0 473900 -2598.4904 -2598.4904 0.21349178 0.085747813 0.66489175 -0.11016422 -2598.4904 0 474000 -2598.4904 -2598.4904 0.016919952 0.18687146 -0.29199673 0.15588512 -2598.4904 0 474069 -2598.4904 -2598.4904 -0.08611272 -0.028697503 -0.050861408 -0.17877925 -2598.4904 0 Loop time of 2.41379 on 1 procs for 660 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 = -2598.45023493 -2598.49036896 -2598.49036896 Force two-norm initial, final = 13.1956 0.000127839 Force max component initial, final = 12.4179 0.000119569 Final line search alpha, max atom move = 1 0.000119569 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7036 | 1.7036 | 1.7036 | 0.0 | 70.58 Neigh | 0.42619 | 0.42619 | 0.42619 | 0.0 | 17.66 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 4.44 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.03 Other | | 0.1759 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474069 -2596.8946 -2596.8946 12066.47 -3111.5619 2712.7619 36598.209 -2596.8946 0 474100 -2597.0287 -2597.0287 -1264.7778 -4570.0388 3594.8731 -2819.1678 -2597.0287 0 474200 -2597.0402 -2597.0402 31.309128 89.327082 59.602415 -55.002111 -2597.0402 0 474300 -2597.0404 -2597.0404 4.6667826 24.427457 -11.826006 1.3988973 -2597.0404 0 474400 -2597.0404 -2597.0404 6.3995512 5.0198637 -8.8035907 22.982381 -2597.0404 0 474500 -2597.0404 -2597.0404 -0.17800261 0.20567618 -0.39046342 -0.3492206 -2597.0404 0 474600 -2597.0404 -2597.0404 -0.54318596 -0.68745402 -0.4998649 -0.44223897 -2597.0404 0 474700 -2597.0404 -2597.0404 -0.16278264 -0.25174703 -0.096870149 -0.13973075 -2597.0404 0 474800 -2597.0404 -2597.0404 -0.0050144902 0.1247832 -0.16943816 0.029611497 -2597.0404 0 474900 -2597.0404 -2597.0404 -0.0012156471 -0.0013724149 -0.00089959807 -0.0013749282 -2597.0404 0 474913 -2597.0404 -2597.0404 -2.6266682e-06 1.8854045e-05 -2.3066638e-05 -3.6674109e-06 -2597.0404 0 Loop time of 2.98976 on 1 procs for 844 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 = -2596.8945661 -2597.04040333 -2597.04040333 Force two-norm initial, final = 26.009 6.8826e-08 Force max component initial, final = 24.4834 1.5846e-08 Final line search alpha, max atom move = 1 1.5846e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1627 | 2.1627 | 2.1627 | 0.0 | 72.34 Neigh | 0.38327 | 0.38327 | 0.38327 | 0.0 | 12.82 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 3.64 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.03 Other | | 0.3337 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 179 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 : 474913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474913 -2595.621 -2595.621 10900.752 -2994.8496 2372.2703 33324.837 -2595.621 0 475000 -2595.7403 -2595.7403 109.14055 206.944 259.50057 -139.02292 -2595.7403 0 475100 -2595.7411 -2595.7411 1.3351191 -19.51951 0.67863217 22.846235 -2595.7411 0 475200 -2595.7411 -2595.7411 -12.236778 -20.223429 -16.77153 0.28462552 -2595.7411 0 475300 -2595.7411 -2595.7411 0.76354014 -10.293252 19.235061 -6.6511889 -2595.7411 0 475400 -2595.7411 -2595.7411 -0.10431499 4.5276724 -4.1652641 -0.6753533 -2595.7411 0 475500 -2595.7411 -2595.7411 -0.39843223 -0.47591217 -0.39553036 -0.32385416 -2595.7411 0 475600 -2595.7411 -2595.7411 0.011402612 0.016280233 -0.001183242 0.019110846 -2595.7411 0 475700 -2595.7411 -2595.7411 3.6750151e-06 -1.5370215e-05 1.8367206e-05 8.0280543e-06 -2595.7411 0 475717 -2595.7411 -2595.7411 -1.1069433e-05 -8.025791e-06 -7.8674014e-06 -1.7315106e-05 -2595.7411 0 Loop time of 3.00339 on 1 procs for 804 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 = -2595.62102024 -2595.74112356 -2595.74112356 Force two-norm initial, final = 23.6674 1.57894e-08 Force max component initial, final = 22.3035 1.15883e-08 Final line search alpha, max atom move = 1 1.15883e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8728 | 1.8728 | 1.8728 | 0.0 | 62.36 Neigh | 0.59506 | 0.59506 | 0.59506 | 0.0 | 19.81 Comm | 0.17411 | 0.17411 | 0.17411 | 0.0 | 5.80 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.03 Other | | 0.3602 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 233 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 : 475717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475717 -2594.5386 -2594.5386 9408.0827 -2676.3982 2055.0857 28845.561 -2594.5386 0 475800 -2594.628 -2594.628 -170.7652 -149.4336 -158.32982 -204.53218 -2594.628 0 475900 -2594.6287 -2594.6287 -144.49736 -282.24672 -121.33354 -29.911832 -2594.6287 0 476000 -2594.6287 -2594.6287 -25.204255 -89.097152 18.919358 -5.4349718 -2594.6287 0 476100 -2594.6287 -2594.6287 0.69235096 4.2386298 -1.9244169 -0.23715998 -2594.6287 0 476174 -2594.6287 -2594.6287 0.0025238062 -0.15953972 0.27940086 -0.11228972 -2594.6287 0 Loop time of 1.86943 on 1 procs for 457 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 = -2594.5386126 -2594.62870519 -2594.62870519 Force two-norm initial, final = 20.4753 0.000411366 Force max component initial, final = 19.3136 0.000187135 Final line search alpha, max atom move = 1 0.000187135 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 64.52 Neigh | 0.38365 | 0.38365 | 0.38365 | 0.0 | 20.52 Comm | 0.087037 | 0.087037 | 0.087037 | 0.0 | 4.66 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.03 Other | | 0.1919 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 203 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 : 476174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476174 -2593.6565 -2593.6565 7761.7071 -2419.0844 1694.5697 24009.636 -2593.6565 0 476200 -2593.7141 -2593.7141 -630.87267 -1066.2465 -576.03911 -250.3324 -2593.7141 0 476300 -2593.7181 -2593.7181 -117.56609 -720.59482 594.67384 -226.7773 -2593.7181 0 476400 -2593.7183 -2593.7183 0.012829141 66.859752 -31.11703 -35.704234 -2593.7183 0 476500 -2593.7183 -2593.7183 -3.8376612 -16.697821 -1.3977273 6.5825642 -2593.7183 0 476600 -2593.7183 -2593.7183 2.6539002 1.6177452 -6.9695288 13.313484 -2593.7183 0 476700 -2593.7183 -2593.7183 -0.01045251 0.07702852 -0.009138945 -0.099247104 -2593.7183 0 476800 -2593.7183 -2593.7183 -0.012624358 -0.011197378 -0.0062943794 -0.020381316 -2593.7183 0 476900 -2593.7183 -2593.7183 -1.1489488e-06 1.4168872e-05 -4.6317761e-05 2.8702043e-05 -2593.7183 0 476977 -2593.7183 -2593.7183 -6.2622985e-09 3.8837335e-09 -3.9704869e-08 1.703424e-08 -2593.7183 0 Loop time of 2.82003 on 1 procs for 803 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 = -2593.6565044 -2593.7182984 -2593.7182984 Force two-norm initial, final = 17.0257 4.29456e-11 Force max component initial, final = 16.0816 2.66017e-11 Final line search alpha, max atom move = 1 2.66017e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0051 | 2.0051 | 2.0051 | 0.0 | 71.10 Neigh | 0.35078 | 0.35078 | 0.35078 | 0.0 | 12.44 Comm | 0.15612 | 0.15612 | 0.15612 | 0.0 | 5.54 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.03 Other | | 0.307 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 169 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 : 476977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476977 -2592.976 -2592.976 5885.8729 -1935.913 1235.9892 18357.543 -2592.976 0 477000 -2593.009 -2593.009 -1057.46 -94.858502 -3294.1005 216.57908 -2593.009 0 477100 -2593.0132 -2593.0132 -27.800527 -80.933418 17.709478 -20.177642 -2593.0132 0 477200 -2593.0132 -2593.0132 -27.338072 -22.321757 -43.753065 -15.939395 -2593.0132 0 477300 -2593.0132 -2593.0132 2.7595238 4.2448112 1.3155486 2.7182115 -2593.0132 0 477400 -2593.0132 -2593.0132 -0.38270608 -0.36074425 -0.30944399 -0.47792999 -2593.0132 0 477459 -2593.0132 -2593.0132 0.0074136019 0.034938384 0.048133322 -0.0608309 -2593.0132 0 Loop time of 1.80841 on 1 procs for 482 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 = -2592.97598438 -2593.01322053 -2593.01322053 Force two-norm initial, final = 13.0305 0.000136352 Force max component initial, final = 12.2997 4.0757e-05 Final line search alpha, max atom move = 1 4.0757e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 67.03 Neigh | 0.36525 | 0.36525 | 0.36525 | 0.0 | 20.20 Comm | 0.093297 | 0.093297 | 0.093297 | 0.0 | 5.16 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.013301 | 0.013301 | 0.013301 | 0.0 | 0.74 Other | | 0.1243 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 155 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 : 477459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477459 -2592.4925 -2592.4925 4065.4689 -1640.5831 864.26536 12972.724 -2592.4925 0 477500 -2592.5103 -2592.5103 760.70798 1230.0874 648.46695 403.56955 -2592.5103 0 477600 -2592.5114 -2592.5114 29.955091 16.02904 29.096628 44.739606 -2592.5114 0 477700 -2592.5114 -2592.5114 8.0027224 0.42505274 19.385773 4.1973416 -2592.5114 0 477800 -2592.5114 -2592.5114 -1.3998712 -2.8903984 -3.2398018 1.9305866 -2592.5114 0 477900 -2592.5114 -2592.5114 0.025728214 0.069141102 0.010064218 -0.0020206787 -2592.5114 0 478000 -2592.5114 -2592.5114 0.00097774344 0.00011377793 0.0037870507 -0.0009675983 -2592.5114 0 478100 -2592.5114 -2592.5114 6.2843801e-06 2.1860974e-05 1.2535682e-05 -1.5543515e-05 -2592.5114 0 478200 -2592.5114 -2592.5114 -5.0745528e-08 -1.3029034e-07 -1.5163943e-07 1.2969319e-07 -2592.5114 0 478300 -2592.5114 -2592.5114 -2.427651e-08 -6.1379065e-08 4.0229938e-08 -5.1680402e-08 -2592.5114 0 478322 -2592.5114 -2592.5114 1.4867419e-07 1.1209385e-07 1.4240989e-07 1.9151884e-07 -2592.5114 0 Loop time of 2.88524 on 1 procs for 863 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 = -2592.49252168 -2592.51142392 -2592.51142392 Force two-norm initial, final = 9.22685 1.7863e-10 Force max component initial, final = 8.69395 1.2835e-10 Final line search alpha, max atom move = 1 1.2835e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2186 | 2.2186 | 2.2186 | 0.0 | 76.89 Neigh | 0.3135 | 0.3135 | 0.3135 | 0.0 | 10.87 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 4.21 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.03 Other | | 0.2304 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478322 -2592.2039 -2592.2039 2631.5341 -647.57369 595.54969 7946.6263 -2592.2039 0 478400 -2592.2109 -2592.2109 -701.37615 -247.2139 -445.6381 -1411.2765 -2592.2109 0 478500 -2592.2109 -2592.2109 6.1393279 -5.5918377 13.707624 10.302198 -2592.2109 0 478600 -2592.2109 -2592.2109 1.4255081 -2.9491831 10.473702 -3.247994 -2592.2109 0 478700 -2592.2109 -2592.2109 -0.043858188 -0.50567002 0.17753473 0.19656072 -2592.2109 0 478711 -2592.2109 -2592.2109 -0.052757568 -1.0369549 0.018503854 0.86017838 -2592.2109 0 Loop time of 1.55273 on 1 procs for 389 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 = -2592.20394315 -2592.21093352 -2592.21093352 Force two-norm initial, final = 5.61902 0.00101014 Force max component initial, final = 5.32652 0.00069514 Final line search alpha, max atom move = 1 0.00069514 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 65.83 Neigh | 0.30569 | 0.30569 | 0.30569 | 0.0 | 19.69 Comm | 0.061859 | 0.061859 | 0.061859 | 0.0 | 3.98 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.03 Other | | 0.1624 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478711 -2592.1076 -2592.1076 868.75511 -212.32806 182.85687 2635.7365 -2592.1076 0 478800 -2592.1084 -2592.1084 22.377018 156.25305 -165.98576 76.863772 -2592.1084 0 478900 -2592.1084 -2592.1084 -2.5756845 -1.0919345 -1.4425741 -5.1925451 -2592.1084 0 479000 -2592.1084 -2592.1084 -2.1333357 -0.31366561 -1.8978974 -4.1884441 -2592.1084 0 479100 -2592.1084 -2592.1084 2.1248586 2.6334598 2.576234 1.1648821 -2592.1084 0 479200 -2592.1084 -2592.1084 0.23960471 0.095017711 0.30360499 0.32019142 -2592.1084 0 479300 -2592.1084 -2592.1084 0.093075885 0.28696397 0.031638517 -0.039374833 -2592.1084 0 479400 -2592.1084 -2592.1084 0.065132783 -0.030789949 0.114349 0.11183929 -2592.1084 0 479500 -2592.1084 -2592.1084 0.0016854945 -0.017189815 0.035694545 -0.013448246 -2592.1084 0 479600 -2592.1084 -2592.1084 1.5812695e-05 8.806374e-06 3.7549159e-05 1.082551e-06 -2592.1084 0 479679 -2592.1084 -2592.1084 1.110957e-06 1.1804426e-06 1.1587915e-06 9.9363701e-07 -2592.1084 0 Loop time of 3.18575 on 1 procs for 968 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 = -2592.10760237 -2592.10840645 -2592.10840645 Force two-norm initial, final = 1.86624 1.71111e-09 Force max component initial, final = 1.7669 7.91356e-10 Final line search alpha, max atom move = 1 7.91356e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4549 | 2.4549 | 2.4549 | 0.0 | 77.06 Neigh | 0.19702 | 0.19702 | 0.19702 | 0.0 | 6.18 Comm | 0.1789 | 0.1789 | 0.1789 | 0.0 | 5.62 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.04 Other | | 0.3535 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479679 -2592.2035 -2592.2035 -757.66261 283.56168 -123.20254 -2433.347 -2592.2035 0 479700 -2592.2041 -2592.2041 -96.829912 -146.00618 -83.914949 -60.568606 -2592.2041 0 479800 -2592.2042 -2592.2042 -31.155934 -26.833487 -20.773975 -45.860339 -2592.2042 0 479900 -2592.2042 -2592.2042 1.4009433 -0.59478318 5.1377503 -0.34013709 -2592.2042 0 480000 -2592.2042 -2592.2042 -0.2687949 -0.51732433 -0.27293356 -0.016126818 -2592.2042 0 480100 -2592.2042 -2592.2042 -0.05494658 -0.11683676 0.097673271 -0.14567625 -2592.2042 0 480200 -2592.2042 -2592.2042 -0.064800736 -0.076417912 -0.022432655 -0.095551642 -2592.2042 0 480300 -2592.2042 -2592.2042 -0.0047764771 -0.01398134 -0.001030537 0.00068244567 -2592.2042 0 480400 -2592.2042 -2592.2042 -0.00058236221 -0.00065934455 -0.00061576314 -0.00047197895 -2592.2042 0 480463 -2592.2042 -2592.2042 2.0130152e-07 1.4682328e-06 -1.2174338e-06 3.5310562e-07 -2592.2042 0 Loop time of 2.59982 on 1 procs for 784 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 = -2592.20349346 -2592.20415943 -2592.20415943 Force two-norm initial, final = 1.72182 1.70779e-09 Force max component initial, final = 1.63129 9.84249e-10 Final line search alpha, max atom move = 1 9.84249e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0653 | 2.0653 | 2.0653 | 0.0 | 79.44 Neigh | 0.13595 | 0.13595 | 0.13595 | 0.0 | 5.23 Comm | 0.095402 | 0.095402 | 0.095402 | 0.0 | 3.67 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.01319 | 0.01319 | 0.01319 | 0.0 | 0.51 Other | | 0.2897 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 92 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 : 480463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480463 -2592.4917 -2592.4917 -2310.6613 791.20274 -483.15846 -7240.0281 -2592.4917 0 480500 -2592.4976 -2592.4976 242.5062 165.27965 83.733087 478.50587 -2592.4976 0 480600 -2592.498 -2592.498 -2.6773602 11.942448 -19.334897 -0.63963198 -2592.498 0 480700 -2592.498 -2592.498 -12.202852 -15.584008 16.284638 -37.309184 -2592.498 0 480800 -2592.498 -2592.498 -0.85642521 -0.073479982 -0.96311412 -1.5326815 -2592.498 0 480900 -2592.498 -2592.498 -0.025066899 -0.057881712 0.043505493 -0.060824479 -2592.498 0 481000 -2592.498 -2592.498 -0.0028648613 -0.011027757 -0.0036191278 0.0060523008 -2592.498 0 481100 -2592.498 -2592.498 -0.0022899308 0.0099545115 -0.0089507656 -0.0078735383 -2592.498 0 481200 -2592.498 -2592.498 8.1989344e-05 -0.00082908905 0.00066926433 0.00040579275 -2592.498 0 481246 -2592.498 -2592.498 -2.3800018e-08 -2.4631623e-08 -2.1575254e-08 -2.5193177e-08 -2592.498 0 Loop time of 2.67752 on 1 procs for 783 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 = -2592.49173582 -2592.49800683 -2592.49800683 Force two-norm initial, final = 5.13636 1.13353e-10 Force max component initial, final = 4.85346 2.35408e-11 Final line search alpha, max atom move = 1 2.35408e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0051 | 2.0051 | 2.0051 | 0.0 | 74.89 Neigh | 0.29969 | 0.29969 | 0.29969 | 0.0 | 11.19 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 4.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.04 Other | | 0.2635 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 134 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 : 481246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481246 -2592.974 -2592.974 -3794.3032 1372.5792 -800.53903 -11954.95 -2592.974 0 481300 -2592.9908 -2592.9908 87.679418 79.541795 -13.629425 197.12588 -2592.9908 0 481400 -2592.9914 -2592.9914 10.907171 9.9161737 11.561603 11.243736 -2592.9914 0 481500 -2592.9914 -2592.9914 0.9155123 -20.085573 14.650502 8.1816075 -2592.9914 0 481600 -2592.9914 -2592.9914 -2.9064694 -1.6352413 -3.41856 -3.665607 -2592.9914 0 481700 -2592.9914 -2592.9914 0.0019354939 0.070085891 0.071646129 -0.13592554 -2592.9914 0 481753 -2592.9914 -2592.9914 0.00077971732 -0.046672454 0.02101982 0.027991785 -2592.9914 0 Loop time of 1.91154 on 1 procs for 507 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 = -2592.97397996 -2592.99143802 -2592.99143802 Force two-norm initial, final = 8.48791 4.90027e-05 Force max component initial, final = 8.01335 3.12784e-05 Final line search alpha, max atom move = 1 3.12784e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 64.46 Neigh | 0.42452 | 0.42452 | 0.42452 | 0.0 | 22.21 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 5.58 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.03 Other | | 0.1475 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 166 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 : 481753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481753 -2593.6536 -2593.6536 -5397.7782 1661.6969 -1198.1191 -16656.912 -2593.6536 0 481800 -2593.6863 -2593.6863 -576.69922 23.612854 -866.9851 -886.7254 -2593.6863 0 481900 -2593.6878 -2593.6878 16.36559 -2.5833985 9.1629085 42.51726 -2593.6878 0 482000 -2593.6878 -2593.6878 -2.9304087 2.2081569 0.92114091 -11.920524 -2593.6878 0 482100 -2593.6878 -2593.6878 -4.1753417 -2.6688289 -0.57163402 -9.2855623 -2593.6878 0 482200 -2593.6878 -2593.6878 0.94618421 1.4079935 1.1565548 0.27400438 -2593.6878 0 482300 -2593.6878 -2593.6878 0.13496974 -0.19579735 -0.17528988 0.77599646 -2593.6878 0 482400 -2593.6878 -2593.6878 0.0031123247 0.0060309114 0.0049039681 -0.0015979055 -2593.6878 0 482500 -2593.6878 -2593.6878 3.6573114e-06 -0.0003330438 -0.00030384169 0.00064785743 -2593.6878 0 482600 -2593.6878 -2593.6878 4.1087651e-08 7.7124297e-08 1.5678343e-07 -1.1064477e-07 -2593.6878 0 482617 -2593.6878 -2593.6878 -2.2977543e-08 6.4144009e-08 -6.2284132e-08 -7.0792507e-08 -2593.6878 0 Loop time of 2.96482 on 1 procs for 864 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 = -2593.65357793 -2593.68782066 -2593.68782066 Force two-norm initial, final = 11.8078 8.63309e-11 Force max component initial, final = 11.1631 4.74439e-11 Final line search alpha, max atom move = 1 4.74439e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1925 | 2.1925 | 2.1925 | 0.0 | 73.95 Neigh | 0.34165 | 0.34165 | 0.34165 | 0.0 | 11.52 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 3.51 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.03 Other | | 0.3254 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62595 ave 62595 max 62595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62595 Ave neighs/atom = 539.612 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 : 482617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482617 -2594.5342 -2594.5342 -6733.3557 2083.3237 -1425.0094 -20858.382 -2594.5342 0 482700 -2594.589 -2594.589 -194.80574 -510.32176 15.464403 -89.559874 -2594.589 0 482800 -2594.5898 -2594.5898 0.60219147 -45.35899 -7.9834442 55.149009 -2594.5898 0 482900 -2594.5899 -2594.5899 -10.376356 -11.430316 -18.113455 -1.5852972 -2594.5899 0 483000 -2594.5899 -2594.5899 0.1369234 1.0578677 -0.8946015 0.24750398 -2594.5899 0 483100 -2594.5899 -2594.5899 0.027627534 0.019317437 0.034072162 0.029493004 -2594.5899 0 483200 -2594.5899 -2594.5899 4.5191885e-05 0.00029616188 -6.276582e-05 -9.7820405e-05 -2594.5899 0 483221 -2594.5899 -2594.5899 -6.4324257e-06 -4.0887703e-06 -1.0007475e-05 -5.2010322e-06 -2594.5899 0 Loop time of 2.31877 on 1 procs for 604 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 = -2594.53424819 -2594.5898566 -2594.5898566 Force two-norm initial, final = 14.7983 1.1045e-08 Force max component initial, final = 13.9755 6.70331e-09 Final line search alpha, max atom move = 1 6.70331e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5371 | 1.5371 | 1.5371 | 0.0 | 66.29 Neigh | 0.52942 | 0.52942 | 0.52942 | 0.0 | 22.83 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 5.21 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.03 Other | | 0.1307 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 206 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 : 483221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483221 -2595.6141 -2595.6141 -8140.1346 2243.9721 -1762.2095 -24902.166 -2595.6141 0 483300 -2595.693 -2595.693 -272.37122 -125.62989 -35.61018 -655.87358 -2595.693 0 483400 -2595.6947 -2595.6947 147.88369 115.57796 198.72432 129.3488 -2595.6947 0 483500 -2595.6947 -2595.6947 6.5558168 5.3746792 7.2806555 7.0121157 -2595.6947 0 483600 -2595.6947 -2595.6947 1.6507807 2.756586 -2.0366329 4.2323891 -2595.6947 0 483700 -2595.6947 -2595.6947 0.0038455444 0.022423278 0.016517553 -0.027404198 -2595.6947 0 483800 -2595.6947 -2595.6947 2.6080951e-05 5.338191e-05 5.4536027e-06 1.9407339e-05 -2595.6947 0 483900 -2595.6947 -2595.6947 8.6161904e-06 2.3115513e-05 -1.8921617e-05 2.1654675e-05 -2595.6947 0 483935 -2595.6947 -2595.6947 -8.4501869e-08 6.1509396e-07 -1.2608758e-06 3.922762e-07 -2595.6947 0 Loop time of 2.74514 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 = -2595.61412744 -2595.69472451 -2595.69472451 Force two-norm initial, final = 17.6608 1.07789e-09 Force max component initial, final = 16.6797 8.44272e-10 Final line search alpha, max atom move = 1 8.44272e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 73.93 Neigh | 0.45641 | 0.45641 | 0.45641 | 0.0 | 16.63 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 3.93 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.03 Other | | 0.1504 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 212 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 : 483935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483935 -2596.8798 -2596.8798 -9254.3415 2482.2959 -1975.0131 -28270.307 -2596.8798 0 484000 -2596.9845 -2596.9845 -585.95138 -342.46966 -793.37203 -622.01247 -2596.9845 0 484100 -2596.9861 -2596.9861 -24.581483 -34.620318 15.529455 -54.653587 -2596.9861 0 484200 -2596.9862 -2596.9862 -19.17723 -32.230764 -1.4105397 -23.890387 -2596.9862 0 484300 -2596.9862 -2596.9862 3.858918 4.6639558 6.7124287 0.20036959 -2596.9862 0 484400 -2596.9862 -2596.9862 0.16067984 0.073045889 0.80537274 -0.39637911 -2596.9862 0 484500 -2596.9862 -2596.9862 0.43690337 0.36368929 0.27416154 0.6728593 -2596.9862 0 484505 -2596.9862 -2596.9862 -0.20589144 0.21334723 -0.49946329 -0.33155825 -2596.9862 0 Loop time of 2.07896 on 1 procs for 570 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 = -2596.8797707 -2596.98616853 -2596.98616853 Force two-norm initial, final = 20.0587 0.00046948 Force max component initial, final = 18.9288 0.000334302 Final line search alpha, max atom move = 1 0.000334302 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 71.48 Neigh | 0.31984 | 0.31984 | 0.31984 | 0.0 | 15.38 Comm | 0.11519 | 0.11519 | 0.11519 | 0.0 | 5.54 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.03 Other | | 0.1571 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62747 ave 62747 max 62747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62747 Ave neighs/atom = 540.922 Neighbor list builds = 152 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 : 484505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484505 -2598.2995 -2598.2995 -10203.184 2423.1827 -2134.7331 -30898.003 -2598.2995 0 484600 -2598.4274 -2598.4274 -142.36683 -125.79029 -180.72748 -120.58272 -2598.4274 0 484700 -2598.4285 -2598.4285 64.47379 233.77625 -155.48084 115.12595 -2598.4285 0 484800 -2598.4285 -2598.4285 31.386858 34.82113 55.725058 3.6143865 -2598.4285 0 484900 -2598.4285 -2598.4285 0.89825375 -6.1250309 5.8037969 3.0159952 -2598.4285 0 485000 -2598.4285 -2598.4285 0.71821759 4.7275472 -4.7756257 2.2027313 -2598.4285 0 485100 -2598.4285 -2598.4285 -0.012069658 -0.041226856 -0.072259665 0.077277546 -2598.4285 0 485200 -2598.4285 -2598.4285 -0.027103214 0.003573024 0.0072466556 -0.09212932 -2598.4285 0 485300 -2598.4285 -2598.4285 0.00015684421 -0.00010764821 0.00049392469 8.4256143e-05 -2598.4285 0 485400 -2598.4285 -2598.4285 2.1206624e-05 1.6176866e-05 1.2940269e-05 3.4502736e-05 -2598.4285 0 485438 -2598.4285 -2598.4285 -5.3602411e-07 -1.0121775e-06 -4.3041495e-07 -1.6547982e-07 -2598.4285 0 Loop time of 3.41575 on 1 procs for 933 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 = -2598.29951731 -2598.42851924 -2598.42851924 Force two-norm initial, final = 21.9092 1.18569e-09 Force max component initial, final = 20.6797 6.77069e-10 Final line search alpha, max atom move = 1 6.77069e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4908 | 2.4908 | 2.4908 | 0.0 | 72.92 Neigh | 0.52205 | 0.52205 | 0.52205 | 0.0 | 15.28 Comm | 0.1431 | 0.1431 | 0.1431 | 0.0 | 4.19 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.03 Other | | 0.2585 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 234 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 : 485438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485438 -2599.8081 -2599.8081 -10426.975 2263.4636 -2064.0496 -31480.34 -2599.8081 0 485500 -2599.9428 -2599.9428 833.72751 1032.9313 752.13659 716.11467 -2599.9428 0 485600 -2599.9458 -2599.9458 -67.467592 -12.920169 -128.23298 -61.249624 -2599.9458 0 485700 -2599.9459 -2599.9459 4.5586309 25.525249 7.6643234 -19.513679 -2599.9459 0 485800 -2599.9459 -2599.9459 0.5218417 1.0360618 -1.6341576 2.1636208 -2599.9459 0 485900 -2599.9459 -2599.9459 0.32096823 0.64486467 0.44454688 -0.12650688 -2599.9459 0 486000 -2599.9459 -2599.9459 -0.0019892117 -0.0026257629 -0.0025699703 -0.00077190179 -2599.9459 0 486100 -2599.9459 -2599.9459 -0.00017667833 -0.00030517573 -0.00060265327 0.00037779402 -2599.9459 0 486200 -2599.9459 -2599.9459 -2.1118405e-06 -7.5164182e-07 -2.265479e-06 -3.3184008e-06 -2599.9459 0 486260 -2599.9459 -2599.9459 -8.9556398e-08 1.9167943e-07 -1.0589256e-08 -4.4975937e-07 -2599.9459 0 Loop time of 2.95986 on 1 procs for 822 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 = -2599.80807704 -2599.94588029 -2599.94588029 Force two-norm initial, final = 22.3435 5.01088e-10 Force max component initial, final = 21.06 3.00903e-10 Final line search alpha, max atom move = 1 3.00903e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0862 | 2.0862 | 2.0862 | 0.0 | 70.48 Neigh | 0.42267 | 0.42267 | 0.42267 | 0.0 | 14.28 Comm | 0.14814 | 0.14814 | 0.14814 | 0.0 | 5.00 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.03 Other | | 0.3017 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 170 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 : 486260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486260 -2601.2813 -2601.2813 -9996.8807 1852.9557 -2094.2092 -29749.389 -2601.2813 0 486300 -2601.3985 -2601.3985 -2353.3141 -1974.0188 -3553.4314 -1532.4921 -2601.3985 0 486400 -2601.406 -2601.406 686.13618 835.27444 866.82772 356.30639 -2601.406 0 486500 -2601.4061 -2601.4061 15.657989 17.535896 3.6102908 25.827781 -2601.4061 0 486600 -2601.4061 -2601.4061 5.4281775 3.1192573 4.095868 9.0694071 -2601.4061 0 486700 -2601.4061 -2601.4061 -0.44491225 1.3747227 -0.49579288 -2.2136666 -2601.4061 0 486800 -2601.4061 -2601.4061 -0.23284123 -0.11912457 0.17446183 -0.75386096 -2601.4061 0 486900 -2601.4061 -2601.4061 -0.41274306 -0.35958088 -0.51368124 -0.36496707 -2601.4061 0 487000 -2601.4061 -2601.4061 -0.74730103 -0.84710045 -0.6987976 -0.69600503 -2601.4061 0 487070 -2601.4061 -2601.4061 -0.0034774373 -0.00054876315 -0.0027460226 -0.007137526 -2601.4061 0 Loop time of 2.97078 on 1 procs for 810 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 = -2601.2812902 -2601.40609689 -2601.40609689 Force two-norm initial, final = 21.131 6.33534e-06 Force max component initial, final = 19.8932 4.77316e-06 Final line search alpha, max atom move = 1 4.77316e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.071 | 2.071 | 2.071 | 0.0 | 69.71 Neigh | 0.45279 | 0.45279 | 0.45279 | 0.0 | 15.24 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 3.68 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.03 Other | | 0.3367 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 192 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 : 487070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487070 -2602.5265 -2602.5265 -8511.7061 957.49596 -1611.7824 -24880.832 -2602.5265 0 487100 -2602.6043 -2602.6043 204.29906 -444.10932 871.11299 185.89349 -2602.6043 0 487200 -2602.6113 -2602.6113 -168.19903 6.8635732 -170.49396 -340.96672 -2602.6113 0 487300 -2602.6116 -2602.6116 -17.155087 -28.490225 -42.33599 19.360955 -2602.6116 0 487400 -2602.6117 -2602.6117 -6.3931766 -3.8827026 -24.541378 9.2445504 -2602.6117 0 487500 -2602.6117 -2602.6117 0.057622548 -0.66951749 0.28584526 0.55653988 -2602.6117 0 487600 -2602.6117 -2602.6117 1.2052941 1.7197613 0.87160755 1.0245134 -2602.6117 0 487640 -2602.6117 -2602.6117 -0.52809117 -0.13496796 -0.31403818 -1.1352674 -2602.6117 0 Loop time of 1.80474 on 1 procs for 570 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 = -2602.52645091 -2602.61165215 -2602.61165215 Force two-norm initial, final = 17.6346 0.000846693 Force max component initial, final = 16.6309 0.000758891 Final line search alpha, max atom move = 1 0.000758891 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 63.30 Neigh | 0.44857 | 0.44857 | 0.44857 | 0.0 | 24.86 Comm | 0.065065 | 0.065065 | 0.065065 | 0.0 | 3.61 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.04 Other | | 0.1478 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 170 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 : 487640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487640 -2603.3024 -2603.3024 -5121.3261 189.21066 -648.8127 -14904.376 -2603.3024 0 487700 -2603.3321 -2603.3321 231.14033 1047.1907 -62.434796 -291.33497 -2603.3321 0 487800 -2603.3329 -2603.3329 -37.434219 -51.210054 9.407114 -70.499718 -2603.3329 0 487900 -2603.333 -2603.333 30.464385 24.277745 -6.3594262 73.474836 -2603.333 0 488000 -2603.333 -2603.333 -2.6705434 -4.256683 3.3040253 -7.0589725 -2603.333 0 488081 -2603.333 -2603.333 -0.62108796 -0.60665019 -0.59292794 -0.66368575 -2603.333 0 Loop time of 1.10682 on 1 procs for 441 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 = -2603.30241362 -2603.33296012 -2603.33296012 Force two-norm initial, final = 10.5685 0.000971859 Force max component initial, final = 9.9591 0.000443496 Final line search alpha, max atom move = 1 0.000443496 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7042 | 0.7042 | 0.7042 | 0.0 | 63.62 Neigh | 0.23871 | 0.23871 | 0.23871 | 0.0 | 21.57 Comm | 0.057094 | 0.057094 | 0.057094 | 0.0 | 5.16 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.1062 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 178 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 : 488081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488081 -2603.4035 -2603.4035 -488.98974 -695.87603 679.62038 -1450.7136 -2603.4035 0 488100 -2603.4037 -2603.4037 222.61442 29.211881 194.32622 444.30517 -2603.4037 0 488200 -2603.4037 -2603.4037 -1.5953282 2.4109293 -3.8101578 -3.3867561 -2603.4037 0 488300 -2603.4037 -2603.4037 -1.4171361 -1.8288392 -4.3268236 1.9042545 -2603.4037 0 488400 -2603.4037 -2603.4037 -0.68920229 0.20175752 -0.077745431 -2.191619 -2603.4037 0 488500 -2603.4037 -2603.4037 2.1605598 3.3103884 2.0197216 1.1515694 -2603.4037 0 488600 -2603.4037 -2603.4037 0.087163437 0.11171487 0.073072432 0.076703004 -2603.4037 0 488700 -2603.4037 -2603.4037 0.01196357 0.015465533 0.010310652 0.010114524 -2603.4037 0 488800 -2603.4037 -2603.4037 3.3442922e-05 -0.0012977699 0.0011134019 0.00028469674 -2603.4037 0 488900 -2603.4037 -2603.4037 -1.6458155e-07 -3.0417761e-07 -1.9010988e-08 -1.7055606e-07 -2603.4037 0 488934 -2603.4037 -2603.4037 -3.9433612e-08 8.5339166e-09 -4.0798564e-08 -8.6036189e-08 -2603.4037 0 Loop time of 2.18653 on 1 procs for 853 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 = -2603.40345295 -2603.40374661 -2603.40374661 Force two-norm initial, final = 1.21931 1.02455e-10 Force max component initial, final = 0.969182 5.74787e-11 Final line search alpha, max atom move = 1 5.74787e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7234 | 1.7234 | 1.7234 | 0.0 | 78.82 Neigh | 0.068958 | 0.068958 | 0.068958 | 0.0 | 3.15 Comm | 0.070672 | 0.070672 | 0.070672 | 0.0 | 3.23 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.05 Other | | 0.3222 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488934 -2602.7977 -2602.7977 4307.0602 -1923.9055 1991.533 12853.553 -2602.7977 0 489000 -2602.8185 -2602.8185 546.69826 298.08987 669.8361 672.16879 -2602.8185 0 489100 -2602.8189 -2602.8189 -10.26719 -0.687697 -17.778078 -12.335796 -2602.8189 0 489200 -2602.8189 -2602.8189 -8.2559214 -12.657597 0.20003388 -12.310201 -2602.8189 0 489300 -2602.8189 -2602.8189 3.1581845 2.6112867 3.1713784 3.6918884 -2602.8189 0 489400 -2602.8189 -2602.8189 0.89156351 2.0315059 0.34024728 0.30293737 -2602.8189 0 489500 -2602.8189 -2602.8189 -0.0034565517 -0.061339644 0.21763092 -0.16666093 -2602.8189 0 489600 -2602.8189 -2602.8189 3.1509765e-06 -8.3389e-05 -3.4965673e-05 0.0001278076 -2602.8189 0 489695 -2602.8189 -2602.8189 4.6128412e-07 1.6490725e-06 -1.4110974e-08 -2.5110911e-07 -2602.8189 0 Loop time of 2.39266 on 1 procs for 761 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 = -2602.79773939 -2602.81894125 -2602.81894125 Force two-norm initial, final = 9.30332 4.78251e-09 Force max component initial, final = 8.58696 1.10195e-09 Final line search alpha, max atom move = 1 1.10195e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7292 | 1.7292 | 1.7292 | 0.0 | 72.27 Neigh | 0.2098 | 0.2098 | 0.2098 | 0.0 | 8.77 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 6.26 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.04 Other | | 0.3027 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 142 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 : 489695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489695 -2601.6658 -2601.6658 8294.0974 -2888.9091 3043.1301 24728.071 -2601.6658 0 489700 -2601.7137 -2601.7137 -15212.036 -17475.891 -10806.289 -17353.927 -2601.7137 0 489800 -2601.7395 -2601.7395 -366.38169 -778.57329 421.19855 -741.77032 -2601.7395 0 489900 -2601.7398 -2601.7398 -26.521032 -36.497235 15.797091 -58.862952 -2601.7398 0 490000 -2601.7398 -2601.7398 -4.8439132 2.2938528 -2.6297208 -14.195872 -2601.7398 0 490100 -2601.7398 -2601.7398 -0.44149089 -0.98522282 -0.79306902 0.45381917 -2601.7398 0 490200 -2601.7398 -2601.7398 0.043277061 0.63290119 -0.36740817 -0.13566183 -2601.7398 0 490300 -2601.7398 -2601.7398 0.012753042 0.22233035 -0.26446398 0.080392752 -2601.7398 0 490400 -2601.7398 -2601.7398 0.0034778172 -0.0022996387 0.0068686011 0.0058644893 -2601.7398 0 490500 -2601.7398 -2601.7398 0.0049083539 -0.02995862 0.041872079 0.0028116038 -2601.7398 0 490600 -2601.7398 -2601.7398 0.00065186706 0.00052336554 0.00071218547 0.00072005018 -2601.7398 0 490700 -2601.7398 -2601.7398 1.0557391e-06 -2.3708308e-06 4.6778938e-06 8.6015416e-07 -2601.7398 0 490760 -2601.7398 -2601.7398 1.5523696e-07 -8.5410561e-08 -1.0159125e-06 1.567034e-06 -2601.7398 0 Loop time of 3.46399 on 1 procs for 1065 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 = -2601.66584118 -2601.73984883 -2601.73984883 Force two-norm initial, final = 17.7544 1.34959e-09 Force max component initial, final = 16.5224 1.04696e-09 Final line search alpha, max atom move = 1 1.04696e-09 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5727 | 2.5727 | 2.5727 | 0.0 | 74.27 Neigh | 0.39661 | 0.39661 | 0.39661 | 0.0 | 11.45 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 2.97 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.04 Other | | 0.3902 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 178 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 : 490760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490760 -2600.2739 -2600.2739 10969.283 -3050.6424 3662.3905 32296.101 -2600.2739 0 490800 -2600.3875 -2600.3875 -874.80079 121.83396 -1620.2315 -1126.0048 -2600.3875 0 490900 -2600.3928 -2600.3928 32.787893 34.564604 48.059201 15.739873 -2600.3928 0 491000 -2600.3929 -2600.3929 34.407036 66.137582 56.725727 -19.642202 -2600.3929 0 491100 -2600.3929 -2600.3929 1.2017396 0.79849244 1.7246865 1.0820398 -2600.3929 0 491200 -2600.3929 -2600.3929 -0.065822661 -0.03104931 -0.023681695 -0.14273698 -2600.3929 0 491300 -2600.3929 -2600.3929 -0.0047587258 0.003023491 -0.012679332 -0.0046203367 -2600.3929 0 491338 -2600.3929 -2600.3929 -0.0031994232 -0.0027955269 -0.0011919574 -0.0056107853 -2600.3929 0 Loop time of 1.59227 on 1 procs for 578 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 = -2600.273918 -2600.39289709 -2600.39289709 Force two-norm initial, final = 23.0763 5.49556e-06 Force max component initial, final = 21.5852 3.74974e-06 Final line search alpha, max atom move = 1 3.74974e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 67.79 Neigh | 0.26225 | 0.26225 | 0.26225 | 0.0 | 16.47 Comm | 0.055412 | 0.055412 | 0.055412 | 0.0 | 3.48 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.04 Other | | 0.1944 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 137 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491338 -2598.8414 -2598.8414 11536.558 -3650.8869 3631.0071 34629.553 -2598.8414 0 491400 -2598.9715 -2598.9715 -2897.4801 -2991.4132 -4431.7948 -1269.2322 -2598.9715 0 491500 -2598.9753 -2598.9753 -154.64165 -297.68884 55.899861 -222.13598 -2598.9753 0 491600 -2598.9754 -2598.9754 8.1286784 6.0672342 5.5571003 12.761701 -2598.9754 0 491700 -2598.9754 -2598.9754 -1.1516424 -0.81857107 -1.5375886 -1.0987676 -2598.9754 0 491800 -2598.9754 -2598.9754 -1.7387051 -5.9003959 -1.336123 2.0204036 -2598.9754 0 491900 -2598.9754 -2598.9754 0.0072707477 0.0047849407 -0.0038037727 0.020831075 -2598.9754 0 492000 -2598.9754 -2598.9754 -0.0001342423 0.00023248774 0.00032977161 -0.00096498626 -2598.9754 0 492028 -2598.9754 -2598.9754 2.3086057e-06 -2.6181744e-05 2.6499016e-05 6.6085447e-06 -2598.9754 0 Loop time of 1.43623 on 1 procs for 690 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 = -2598.84138814 -2598.97544682 -2598.97544682 Force two-norm initial, final = 24.739 2.60568e-08 Force max component initial, final = 23.1536 1.77234e-08 Final line search alpha, max atom move = 1 1.77234e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 73.34 Neigh | 0.17167 | 0.17167 | 0.17167 | 0.0 | 11.95 Comm | 0.050064 | 0.050064 | 0.050064 | 0.0 | 3.49 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.1602 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 160 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 : 492028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492028 -2597.4985 -2597.4985 11234.826 -3490.3171 3375.6419 33819.152 -2597.4985 0 492100 -2597.6205 -2597.6205 -243.42344 1036.1728 -1289.5443 -476.89874 -2597.6205 0 492200 -2597.6238 -2597.6238 -8.3945245 102.12017 -136.19107 8.8873197 -2597.6238 0 492300 -2597.6239 -2597.6239 0.69933297 -2.673931 0.14985374 4.6220761 -2597.6239 0 492400 -2597.6239 -2597.6239 2.3034924 2.2726187 2.6468379 1.9910206 -2597.6239 0 492493 -2597.6239 -2597.6239 -0.19747113 -0.67327357 -0.47551543 0.55637561 -2597.6239 0 Loop time of 1.08634 on 1 procs for 465 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 = -2597.49848172 -2597.62385309 -2597.62385309 Force two-norm initial, final = 24.1112 0.000672027 Force max component initial, final = 22.6209 0.00045057 Final line search alpha, max atom move = 1 0.00045057 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69577 | 0.69577 | 0.69577 | 0.0 | 64.05 Neigh | 0.21186 | 0.21186 | 0.21186 | 0.0 | 19.50 Comm | 0.061953 | 0.061953 | 0.061953 | 0.0 | 5.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.1161 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 174 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 : 492493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492493 -2596.316 -2596.316 10016.441 -3317.6815 2955.0222 30411.983 -2596.316 0 492500 -2596.3855 -2596.3855 2851.991 3026.9099 239.13508 5289.9279 -2596.3855 0 492600 -2596.4168 -2596.4168 511.06746 452.16956 709.98135 371.05147 -2596.4168 0 492700 -2596.4174 -2596.4174 -52.852718 -27.851974 -44.947481 -85.758698 -2596.4174 0 492800 -2596.4175 -2596.4175 -8.2694589 5.1721128 -25.802449 -4.1780403 -2596.4175 0 492900 -2596.4175 -2596.4175 -0.46325294 -1.451176 0.078735283 -0.017318122 -2596.4175 0 493000 -2596.4175 -2596.4175 0.1401706 -0.6030715 0.59180568 0.43177763 -2596.4175 0 493057 -2596.4175 -2596.4175 -0.043882209 0.027568472 -0.23389147 0.074676375 -2596.4175 0 Loop time of 1.29914 on 1 procs for 564 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 = -2596.31595885 -2596.41745762 -2596.41745762 Force two-norm initial, final = 21.6841 0.000169263 Force max component initial, final = 20.3503 0.000156561 Final line search alpha, max atom move = 1 0.000156561 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8766 | 0.8766 | 0.8766 | 0.0 | 67.48 Neigh | 0.25072 | 0.25072 | 0.25072 | 0.0 | 19.30 Comm | 0.047308 | 0.047308 | 0.047308 | 0.0 | 3.64 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.1237 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 210 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 : 493057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493057 -2595.3201 -2595.3201 8529.2242 -2858.7448 2439.8385 26006.579 -2595.3201 0 493100 -2595.3919 -2595.3919 2200.0349 2734.2783 1552.2709 2313.5554 -2595.3919 0 493200 -2595.3944 -2595.3944 5.8893617 54.540454 -57.553231 20.680863 -2595.3944 0 493300 -2595.3944 -2595.3944 -3.2548817 -31.50254 92.408471 -70.670576 -2595.3944 0 493400 -2595.3944 -2595.3944 -16.106709 -4.2285684 -26.280933 -17.810625 -2595.3944 0 493500 -2595.3944 -2595.3944 -0.98150312 -0.75724652 -1.7654838 -0.42177905 -2595.3944 0 493600 -2595.3944 -2595.3944 -0.1098227 -0.094196186 -0.16568318 -0.069588752 -2595.3944 0 493700 -2595.3944 -2595.3944 -0.064856989 -0.052055674 -0.090216818 -0.052298474 -2595.3944 0 493714 -2595.3944 -2595.3944 -0.085041451 -0.072990818 -0.2316497 0.049516171 -2595.3944 0 Loop time of 2.07389 on 1 procs for 657 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 = -2595.32007633 -2595.39439362 -2595.39439362 Force two-norm initial, final = 18.5253 0.000181856 Force max component initial, final = 17.409 0.000155114 Final line search alpha, max atom move = 1 0.000155114 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5047 | 1.5047 | 1.5047 | 0.0 | 72.55 Neigh | 0.30942 | 0.30942 | 0.30942 | 0.0 | 14.92 Comm | 0.092223 | 0.092223 | 0.092223 | 0.0 | 4.45 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.1666 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 179 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 : 493714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493714 -2594.5235 -2594.5235 6844.7796 -2353.7365 1943.668 20944.407 -2594.5235 0 493800 -2594.5715 -2594.5715 -114.11477 -41.189243 -28.006504 -273.14856 -2594.5715 0 493900 -2594.5721 -2594.5721 29.595511 35.183109 -63.778342 117.38177 -2594.5721 0 494000 -2594.5721 -2594.5721 -17.56033 -23.899381 -5.1707935 -23.610817 -2594.5721 0 494100 -2594.5721 -2594.5721 -5.1019712 8.8133765 -2.774891 -21.344399 -2594.5721 0 494200 -2594.5721 -2594.5721 0.43102377 1.4842549 0.15064111 -0.34182466 -2594.5721 0 494300 -2594.5721 -2594.5721 -1.2331879 -2.1365817 -0.32305896 -1.2399231 -2594.5721 0 494400 -2594.5721 -2594.5721 -0.36620539 -0.20572096 -0.67464483 -0.21825039 -2594.5721 0 494500 -2594.5721 -2594.5721 -0.027437076 0.015017135 -0.21003138 0.11270302 -2594.5721 0 494600 -2594.5721 -2594.5721 0.11971938 -0.14446257 0.20897911 0.2946416 -2594.5721 0 494700 -2594.5721 -2594.5721 0.011695624 -0.021825377 0.077099943 -0.020187695 -2594.5721 0 494800 -2594.5721 -2594.5721 0.0026433522 0.0044905013 0.0013273211 0.0021122343 -2594.5721 0 494899 -2594.5721 -2594.5721 -3.2661564e-06 -3.4941615e-06 -2.9987171e-06 -3.3055905e-06 -2594.5721 0 Loop time of 2.97952 on 1 procs for 1185 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 = -2594.52345364 -2594.57210141 -2594.57210141 Force two-norm initial, final = 14.9157 5.5831e-09 Force max component initial, final = 14.025 2.34051e-09 Final line search alpha, max atom move = 1 2.34051e-09 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1897 | 2.1897 | 2.1897 | 0.0 | 73.49 Neigh | 0.32 | 0.32 | 0.32 | 0.0 | 10.74 Comm | 0.14024 | 0.14024 | 0.14024 | 0.0 | 4.71 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.05 Other | | 0.3278 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 161 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 : 494899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494899 -2593.9276 -2593.9276 5209.5604 -1839.0567 1466.0404 16001.698 -2593.9276 0 494900 -2593.9292 -2593.9292 -3645.928 -4400.7107 -3575.912 -2961.1612 -2593.9292 0 495000 -2593.9554 -2593.9554 -27.962546 -55.774949 -53.7207 25.608012 -2593.9554 0 495100 -2593.9555 -2593.9555 -10.921686 -12.224613 -7.9316444 -12.608801 -2593.9555 0 495200 -2593.9555 -2593.9555 2.3573882 -0.66087245 1.7435794 5.9894577 -2593.9555 0 495300 -2593.9555 -2593.9555 2.7072271 -2.6400237 -0.64722883 11.408934 -2593.9555 0 495400 -2593.9555 -2593.9555 1.0426292 0.59526899 2.8868792 -0.3542606 -2593.9555 0 495500 -2593.9555 -2593.9555 -0.0078724844 0.020012903 -0.010741435 -0.032888921 -2593.9555 0 495600 -2593.9555 -2593.9555 -0.00012911004 -0.00034612551 -0.00016702396 0.00012581936 -2593.9555 0 495661 -2593.9555 -2593.9555 -5.1574087e-07 -3.6760815e-06 4.4396406e-06 -2.3107817e-06 -2593.9555 0 Loop time of 1.77702 on 1 procs for 762 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 = -2593.92757395 -2593.95547858 -2593.95547858 Force two-norm initial, final = 11.3729 8.80891e-09 Force max component initial, final = 10.7181 2.97429e-09 Final line search alpha, max atom move = 1 2.97429e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 73.80 Neigh | 0.17489 | 0.17489 | 0.17489 | 0.0 | 9.84 Comm | 0.070967 | 0.070967 | 0.070967 | 0.0 | 3.99 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.05 Other | | 0.2185 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 155 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 : 495661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495661 -2593.5331 -2593.5331 3358.4972 -1378.6781 973.51264 10480.657 -2593.5331 0 495700 -2593.5448 -2593.5448 513.49372 -32.72036 656.53698 916.66455 -2593.5448 0 495800 -2593.5454 -2593.5454 20.105231 13.345708 26.206389 20.763595 -2593.5454 0 495900 -2593.5454 -2593.5454 -1.6067158 -0.397173 -2.4754297 -1.9475447 -2593.5454 0 496000 -2593.5454 -2593.5454 -3.8892255 -6.1514522 -1.4922411 -4.0239831 -2593.5454 0 496100 -2593.5454 -2593.5454 1.9153037 2.0360031 -1.1873642 4.8972723 -2593.5454 0 496200 -2593.5454 -2593.5454 -0.19207543 -0.41111201 -0.12458663 -0.040527638 -2593.5454 0 496300 -2593.5454 -2593.5454 -0.03999403 0.03090315 -0.084102066 -0.066783173 -2593.5454 0 496400 -2593.5454 -2593.5454 -0.0010906195 -0.02359828 0.026930641 -0.0066042196 -2593.5454 0 496500 -2593.5454 -2593.5454 -5.0131866e-07 1.6235627e-05 -2.5178926e-05 7.4393431e-06 -2593.5454 0 496600 -2593.5454 -2593.5454 5.129601e-07 -3.095005e-07 1.6818987e-06 1.664821e-07 -2593.5454 0 496613 -2593.5454 -2593.5454 8.0889615e-07 5.8960635e-07 -7.4329517e-07 2.5803773e-06 -2593.5454 0 Loop time of 2.1949 on 1 procs for 952 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 = -2593.53307647 -2593.54542116 -2593.54542116 Force two-norm initial, final = 7.46846 1.85038e-09 Force max component initial, final = 7.02155 1.72873e-09 Final line search alpha, max atom move = 1 1.72873e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6987 | 1.6987 | 1.6987 | 0.0 | 77.39 Neigh | 0.19376 | 0.19376 | 0.19376 | 0.0 | 8.83 Comm | 0.090646 | 0.090646 | 0.090646 | 0.0 | 4.13 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.05 Other | | 0.2104 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 149 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 : 496613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496613 -2593.3366 -2593.3366 1734.6409 -488.51669 469.80668 5222.6326 -2593.3366 0 496700 -2593.3397 -2593.3397 -1.0663372 -2.8608625 -33.447032 33.108883 -2593.3397 0 496800 -2593.3398 -2593.3398 -19.782852 -19.426223 -1.0376707 -38.884662 -2593.3398 0 496900 -2593.3398 -2593.3398 1.6669643 2.6418089 2.4937576 -0.13467372 -2593.3398 0 497000 -2593.3398 -2593.3398 0.10707008 -0.16308695 0.17458072 0.30971647 -2593.3398 0 497057 -2593.3398 -2593.3398 0.01644283 0.070416834 -0.27555446 0.25446611 -2593.3398 0 Loop time of 1.47691 on 1 procs for 444 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 = -2593.33662845 -2593.33976138 -2593.33976138 Force two-norm initial, final = 3.70715 0.000311374 Force max component initial, final = 3.49941 0.000184647 Final line search alpha, max atom move = 1 0.000184647 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 69.90 Neigh | 0.20547 | 0.20547 | 0.20547 | 0.0 | 13.91 Comm | 0.068764 | 0.068764 | 0.068764 | 0.0 | 4.66 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.04 Other | | 0.1697 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 118 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 : 497057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497057 -2593.3374 -2593.3374 -4.5766179 -50.323568 46.925632 -10.331917 -2593.3374 0 497100 -2593.3374 -2593.3374 0.62353944 -0.37673331 1.7489873 0.49836433 -2593.3374 0 497200 -2593.3374 -2593.3374 0.010322909 -0.0039982148 0.015099837 0.019867106 -2593.3374 0 497231 -2593.3374 -2593.3374 -0.0010210615 0.0043355278 -0.0063379334 -0.0010607789 -2593.3374 0 Loop time of 0.570963 on 1 procs for 174 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 = -2593.33740875 -2593.33740945 -2593.33740945 Force two-norm initial, final = 0.0506051 2.14873e-05 Force max component initial, final = 0.0337217 4.24703e-06 Final line search alpha, max atom move = 1 4.24703e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46415 | 0.46415 | 0.46415 | 0.0 | 81.29 Neigh | 0.0041192 | 0.0041192 | 0.0041192 | 0.0 | 0.72 Comm | 0.04305 | 0.04305 | 0.04305 | 0.0 | 7.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.04 Other | | 0.05938 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497231 -2593.5357 -2593.5357 -1513.2864 724.80446 -427.75521 -4836.9084 -2593.5357 0 497300 -2593.5385 -2593.5385 -104.87177 -148.35504 -259.04458 92.784319 -2593.5385 0 497400 -2593.5385 -2593.5385 -23.637823 -39.002023 -4.2179663 -27.693478 -2593.5385 0 497500 -2593.5385 -2593.5385 -3.7866588 1.1428691 -6.8068932 -5.6959523 -2593.5385 0 497586 -2593.5385 -2593.5385 0.17892176 0.38298619 0.32369933 -0.16992024 -2593.5385 0 Loop time of 1.32361 on 1 procs for 355 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 = -2593.53573515 -2593.53854887 -2593.53854887 Force two-norm initial, final = 3.45626 0.000789679 Force max component initial, final = 3.2412 0.000256618 Final line search alpha, max atom move = 1 0.000256618 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9486 | 0.9486 | 0.9486 | 0.0 | 71.67 Neigh | 0.1734 | 0.1734 | 0.1734 | 0.0 | 13.10 Comm | 0.06357 | 0.06357 | 0.06357 | 0.0 | 4.80 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.03 Other | | 0.1375 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497586 -2593.9323 -2593.9323 -3198.1922 1189.7058 -960.96914 -9823.3134 -2593.9323 0 497600 -2593.9417 -2593.9417 657.87959 1357.3646 1305.6331 -689.35892 -2593.9417 0 497700 -2593.9438 -2593.9438 -155.76716 -69.197812 -178.40636 -219.69732 -2593.9438 0 497800 -2593.9439 -2593.9439 -23.477711 4.5693874 -3.8099744 -71.192546 -2593.9439 0 497900 -2593.9439 -2593.9439 0.27744033 0.59409363 -0.65110847 0.88933583 -2593.9439 0 498000 -2593.9439 -2593.9439 -2.850911 -5.6171326 -3.4804853 0.54488502 -2593.9439 0 498100 -2593.9439 -2593.9439 -0.059778263 -0.0033119716 -0.15645487 -0.019567944 -2593.9439 0 498200 -2593.9439 -2593.9439 -0.14635149 -0.28191662 -0.10877075 -0.048367104 -2593.9439 0 498300 -2593.9439 -2593.9439 -0.0021406577 -0.01407279 0.010401133 -0.0027503164 -2593.9439 0 498400 -2593.9439 -2593.9439 -1.0681278e-06 2.8787891e-06 9.0690423e-07 -6.9900767e-06 -2593.9439 0 498500 -2593.9439 -2593.9439 -1.5993197e-07 1.3882088e-07 -1.1201183e-07 -5.0660495e-07 -2593.9439 0 498523 -2593.9439 -2593.9439 2.8512595e-07 5.9766266e-07 1.7220313e-07 8.5512051e-08 -2593.9439 0 Loop time of 3.23032 on 1 procs for 937 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 = -2593.93234966 -2593.9438931 -2593.9438931 Force two-norm initial, final = 6.98975 4.35685e-10 Force max component initial, final = 6.58213 4.00402e-10 Final line search alpha, max atom move = 1 4.00402e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4354 | 2.4354 | 2.4354 | 0.0 | 75.39 Neigh | 0.34661 | 0.34661 | 0.34661 | 0.0 | 10.73 Comm | 0.16688 | 0.16688 | 0.16688 | 0.0 | 5.17 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.03 Other | | 0.2801 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 184 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 : 498523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498523 -2594.5289 -2594.5289 -4647.7639 1661.0222 -1278.6104 -14325.704 -2594.5289 0 498600 -2594.5537 -2594.5537 229.60367 207.85828 252.14726 228.80547 -2594.5537 0 498700 -2594.5545 -2594.5545 -2.4895051 -16.953532 0.28210294 9.2029137 -2594.5545 0 498800 -2594.5545 -2594.5545 -0.14604065 1.3695376 -2.5006529 0.6929934 -2594.5545 0 498900 -2594.5545 -2594.5545 1.4997094 -3.1201207 -0.12857289 7.7478217 -2594.5545 0 499000 -2594.5545 -2594.5545 -0.025458327 0.27933979 -0.07856068 -0.27715409 -2594.5545 0 499017 -2594.5545 -2594.5545 0.34553853 0.34102493 0.36600414 0.32958652 -2594.5545 0 Loop time of 1.46534 on 1 procs for 494 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 = -2594.52885141 -2594.55452437 -2594.55452437 Force two-norm initial, final = 10.1949 0.000435016 Force max component initial, final = 9.59762 0.000245161 Final line search alpha, max atom move = 1 0.000245161 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 71.74 Neigh | 0.26727 | 0.26727 | 0.26727 | 0.0 | 18.24 Comm | 0.056761 | 0.056761 | 0.056761 | 0.0 | 3.87 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.04 Other | | 0.08943 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499017 -2595.3263 -2595.3263 -6131.174 2046.5852 -1706.4681 -18733.639 -2595.3263 0 499100 -2595.3702 -2595.3702 -123.2901 -78.5825 -168.76877 -122.51901 -2595.3702 0 499200 -2595.3708 -2595.3708 18.479193 20.497577 19.353154 15.586847 -2595.3708 0 499300 -2595.3709 -2595.3709 0.62693512 -0.32478409 3.1619718 -0.9563823 -2595.3709 0 499400 -2595.3709 -2595.3709 0.12427719 0.013727391 0.35581549 0.0032886868 -2595.3709 0 499500 -2595.3709 -2595.3709 -0.52049763 -0.22376128 -0.33443328 -1.0032983 -2595.3709 0 499600 -2595.3709 -2595.3709 -0.36759207 -0.85037137 -0.073296349 -0.17910851 -2595.3709 0 499640 -2595.3709 -2595.3709 -0.35380399 -0.50814195 -0.75455829 0.20128826 -2595.3709 0 Loop time of 2.07367 on 1 procs for 623 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 = -2595.32629115 -2595.37085127 -2595.37085127 Force two-norm initial, final = 13.329 0.000811151 Force max component initial, final = 12.5481 0.000505292 Final line search alpha, max atom move = 1 0.000505292 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3766 | 1.3766 | 1.3766 | 0.0 | 66.38 Neigh | 0.46468 | 0.46468 | 0.46468 | 0.0 | 22.41 Comm | 0.084371 | 0.084371 | 0.084371 | 0.0 | 4.07 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.04 Other | | 0.1471 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 180 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 : 499640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499640 -2596.3218 -2596.3218 -7423.2007 2552.8226 -2070.9219 -22751.503 -2596.3218 0 499700 -2596.386 -2596.386 1378.6428 2268.7507 1885.0851 -17.907489 -2596.386 0 499800 -2596.3889 -2596.3889 14.772141 -23.921039 41.780109 26.457352 -2596.3889 0 499900 -2596.389 -2596.389 -9.2761828 -13.068672 -5.5377426 -9.2221333 -2596.389 0 500000 -2596.389 -2596.389 0.056855735 1.9196153 -0.91557085 -0.83347726 -2596.389 0 500077 -2596.389 -2596.389 -0.92693264 -0.051744992 -0.65167456 -2.0773784 -2596.389 0 Loop time of 1.05951 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 = -2596.3217643 -2596.38895844 -2596.38895844 Force two-norm initial, final = 16.1991 0.00166772 Force max component initial, final = 15.2352 0.00139111 Final line search alpha, max atom move = 1 0.00139111 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65983 | 0.65983 | 0.65983 | 0.0 | 62.28 Neigh | 0.2647 | 0.2647 | 0.2647 | 0.0 | 24.98 Comm | 0.052691 | 0.052691 | 0.052691 | 0.0 | 4.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.08166 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 164 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 : 500077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500077 -2597.5001 -2597.5001 -8536.7209 2822.5912 -2378.2897 -26054.464 -2597.5001 0 500100 -2597.5794 -2597.5794 -794.95151 -3053.0414 -770.82975 1439.0166 -2597.5794 0 500200 -2597.5905 -2597.5905 -41.468836 -163.36104 96.884911 -57.930381 -2597.5905 0 500300 -2597.5907 -2597.5907 -32.496362 14.438014 -44.385654 -67.541445 -2597.5907 0 500400 -2597.5907 -2597.5907 6.466132 1.5753291 4.6408221 13.182245 -2597.5907 0 500500 -2597.5907 -2597.5907 12.615132 44.034428 -16.223981 10.03495 -2597.5907 0 500600 -2597.5907 -2597.5907 -3.6708158 -6.6166223 -7.4354668 3.0396418 -2597.5907 0 500700 -2597.5907 -2597.5907 -0.062653681 -0.29014423 -0.49842015 0.60060334 -2597.5907 0 500800 -2597.5907 -2597.5907 0.060414508 -0.013734318 0.27040963 -0.075431789 -2597.5907 0 500900 -2597.5907 -2597.5907 0.0031822363 -0.067470837 -0.03277649 0.10979404 -2597.5907 0 500908 -2597.5907 -2597.5907 0.010391735 -0.013007204 0.066089693 -0.021907285 -2597.5907 0 Loop time of 2.15102 on 1 procs for 831 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 = -2597.50005357 -2597.59071048 -2597.59071048 Force two-norm initial, final = 18.5624 6.6731e-05 Force max component initial, final = 17.4412 4.42268e-05 Final line search alpha, max atom move = 1 4.42268e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4499 | 1.4499 | 1.4499 | 0.0 | 67.41 Neigh | 0.33874 | 0.33874 | 0.33874 | 0.0 | 15.75 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 5.21 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.05 Other | | 0.249 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 Neighbor list builds = 224 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 : 500908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500908 -2598.8271 -2598.8271 -9468.0414 2958.6976 -2595.4325 -28767.389 -2598.8271 0 501000 -2598.937 -2598.937 1186.2179 4248.7855 -3741.0527 3050.9208 -2598.937 0 501100 -2598.9383 -2598.9383 -33.933416 -56.288317 -92.459188 46.947258 -2598.9383 0 501200 -2598.9383 -2598.9383 -2.8084149 -5.2920143 -9.6854712 6.552241 -2598.9383 0 501300 -2598.9383 -2598.9383 2.1666943 0.076859391 3.9273859 2.4958377 -2598.9383 0 501400 -2598.9383 -2598.9383 0.16007635 0.096400857 0.3248766 0.058951585 -2598.9383 0 501500 -2598.9383 -2598.9383 0.039138252 0.064484169 0.020211108 0.032719478 -2598.9383 0 501591 -2598.9383 -2598.9383 -0.0061898415 -0.0024836093 -0.01059858 -0.0054873351 -2598.9383 0 Loop time of 1.7708 on 1 procs for 683 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 = -2598.82713338 -2598.9382875 -2598.9382875 Force two-norm initial, final = 20.4766 1.05469e-05 Force max component initial, final = 19.2501 7.08969e-06 Final line search alpha, max atom move = 1 7.08969e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 64.20 Neigh | 0.41761 | 0.41761 | 0.41761 | 0.0 | 23.58 Comm | 0.05933 | 0.05933 | 0.05933 | 0.0 | 3.35 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.1559 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 228 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 : 501591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501591 -2600.235 -2600.235 -9938.3609 2849.8921 -3080.3882 -29584.587 -2600.235 0 501600 -2600.3182 -2600.3182 2650.7389 -5695.4039 11489.814 2157.8063 -2600.3182 0 501700 -2600.3546 -2600.3546 -75.164232 -163.72442 68.505655 -130.27393 -2600.3546 0 501800 -2600.3551 -2600.3551 2.1818975 28.218041 -127.20867 105.53632 -2600.3551 0 501900 -2600.3551 -2600.3551 70.299658 123.58956 17.86962 69.439793 -2600.3551 0 502000 -2600.3551 -2600.3551 6.1695375 -3.9504575 13.0209 9.4381701 -2600.3551 0 502100 -2600.3551 -2600.3551 -0.28814293 -0.62839082 0.1048146 -0.34085256 -2600.3551 0 502162 -2600.3551 -2600.3551 -0.087650069 -0.1711931 -0.49140101 0.3996439 -2600.3551 0 Loop time of 1.56578 on 1 procs for 571 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 = -2600.23501251 -2600.35507333 -2600.35507333 Force two-norm initial, final = 21.0889 0.000460647 Force max component initial, final = 19.7889 0.000328581 Final line search alpha, max atom move = 1 0.000328581 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98469 | 0.98469 | 0.98469 | 0.0 | 62.89 Neigh | 0.35796 | 0.35796 | 0.35796 | 0.0 | 22.86 Comm | 0.093205 | 0.093205 | 0.093205 | 0.0 | 5.95 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.129 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 212 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 : 502162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502162 -2601.5995 -2601.5995 -9428.5143 2686.0403 -3199.7705 -27771.813 -2601.5995 0 502200 -2601.6984 -2601.6984 589.38567 2390.191 -437.87059 -184.1634 -2601.6984 0 502300 -2601.7068 -2601.7068 -690.805 -1129.1865 -149.63495 -793.59354 -2601.7068 0 502400 -2601.7071 -2601.7071 16.856778 55.410327 -34.284007 29.444014 -2601.7071 0 502500 -2601.7071 -2601.7071 6.138618 9.8614708 7.5497474 1.0046356 -2601.7071 0 502600 -2601.7071 -2601.7071 -0.32366808 -10.522447 -5.1266953 14.678138 -2601.7071 0 502700 -2601.7071 -2601.7071 -0.41887448 -1.0846449 -0.38643556 0.21445701 -2601.7071 0 502800 -2601.7071 -2601.7071 0.013010649 -0.17347937 0.231445 -0.018933681 -2601.7071 0 502816 -2601.7071 -2601.7071 0.27235698 0.079301356 0.027756988 0.7100126 -2601.7071 0 Loop time of 1.6773 on 1 procs for 654 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 = -2601.59950168 -2601.70707942 -2601.70707942 Force two-norm initial, final = 19.8408 0.000479103 Force max component initial, final = 18.5687 0.000474757 Final line search alpha, max atom move = 1 0.000474757 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 63.95 Neigh | 0.35706 | 0.35706 | 0.35706 | 0.0 | 21.29 Comm | 0.084194 | 0.084194 | 0.084194 | 0.0 | 5.02 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.04 Other | | 0.1625 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 236 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 : 502816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502816 -2602.7278 -2602.7278 -7663.1117 2291.4254 -2735.6315 -22545.129 -2602.7278 0 502900 -2602.7974 -2602.7974 1723.5468 -316.13466 2567.535 2919.2401 -2602.7974 0 503000 -2602.7979 -2602.7979 -9.6403712 -25.222077 -3.0489703 -0.65006643 -2602.7979 0 503100 -2602.7979 -2602.7979 21.28274 -1.8141466 36.648173 29.014194 -2602.7979 0 503200 -2602.7979 -2602.7979 -0.13010219 0.50327415 -0.11069804 -0.78288269 -2602.7979 0 503300 -2602.7979 -2602.7979 0.0050786664 -0.00057889873 -0.0021803021 0.0179952 -2602.7979 0 503400 -2602.7979 -2602.7979 4.2660437e-05 3.6043426e-05 7.7720703e-05 1.4217183e-05 -2602.7979 0 503500 -2602.7979 -2602.7979 4.2059374e-06 2.6143558e-06 1.5210744e-05 -5.207288e-06 -2602.7979 0 503600 -2602.7979 -2602.7979 2.5396924e-07 7.0393929e-07 -1.7485679e-07 2.3282521e-07 -2602.7979 0 503607 -2602.7979 -2602.7979 -7.5261157e-08 1.4512183e-08 -1.3905569e-07 -1.0123996e-07 -2602.7979 0 Loop time of 2.32394 on 1 procs for 791 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 = -2602.7278176 -2602.79793952 -2602.79793952 Force two-norm initial, final = 16.1258 1.45244e-10 Force max component initial, final = 15.0683 9.29188e-11 Final line search alpha, max atom move = 1 9.29188e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7787 | 1.7787 | 1.7787 | 0.0 | 76.54 Neigh | 0.2021 | 0.2021 | 0.2021 | 0.0 | 8.70 Comm | 0.090456 | 0.090456 | 0.090456 | 0.0 | 3.89 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.04 Other | | 0.2515 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 164 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 : 503607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503607 -2603.3792 -2603.3792 -4201.2655 1771.6651 -1874.6465 -12500.815 -2603.3792 0 503700 -2603.4007 -2603.4007 -211.94371 -336.63131 138.39279 -437.59261 -2603.4007 0 503800 -2603.4009 -2603.4009 -4.9931889 0.142016 -5.0358823 -10.0857 -2603.4009 0 503900 -2603.4009 -2603.4009 -13.004109 -19.114917 -20.990338 1.0929294 -2603.4009 0 504000 -2603.4009 -2603.4009 -4.2446793 -1.4100304 1.4379006 -12.761908 -2603.4009 0 504100 -2603.4009 -2603.4009 -0.71005667 -1.0152785 -0.85216938 -0.26272211 -2603.4009 0 504200 -2603.4009 -2603.4009 0.037393258 0.045137861 0.041234263 0.025807649 -2603.4009 0 504300 -2603.4009 -2603.4009 2.4699115e-05 -7.8076655e-05 -5.5290074e-05 0.00020746407 -2603.4009 0 504400 -2603.4009 -2603.4009 -1.1974845e-08 -2.1851183e-08 2.8682452e-08 -4.2755803e-08 -2603.4009 0 504456 -2603.4009 -2603.4009 -6.0928473e-09 6.6432473e-08 -1.9894259e-08 -6.4816756e-08 -2603.4009 0 Loop time of 2.54353 on 1 procs for 849 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 = -2603.37921901 -2603.40087586 -2603.40087586 Force two-norm initial, final = 9.02872 1.15767e-10 Force max component initial, final = 8.35259 4.43765e-11 Final line search alpha, max atom move = 1 4.43765e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8876 | 1.8876 | 1.8876 | 0.0 | 74.21 Neigh | 0.29966 | 0.29966 | 0.29966 | 0.0 | 11.78 Comm | 0.084845 | 0.084845 | 0.084845 | 0.0 | 3.34 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.003278 | 0.003278 | 0.003278 | 0.0 | 0.13 Other | | 0.268 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 170 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 : 504456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504456 -2603.3507 -2603.3507 379.40381 847.15301 -696.27564 987.33406 -2603.3507 0 504500 -2603.3509 -2603.3509 -18.603234 8.5320528 -32.152582 -32.189173 -2603.3509 0 504600 -2603.3509 -2603.3509 -1.6585639 -3.0554573 1.0695547 -2.989789 -2603.3509 0 504700 -2603.3509 -2603.3509 0.63589703 1.0234032 0.86328409 0.021003838 -2603.3509 0 504800 -2603.3509 -2603.3509 0.0081859812 0.011414287 0.010125355 0.0030183017 -2603.3509 0 504819 -2603.3509 -2603.3509 -0.00933354 -0.0087068758 -0.0086555031 -0.010638241 -2603.3509 0 Loop time of 0.728601 on 1 procs for 363 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.35074102 -2603.35087333 -2603.35087333 Force two-norm initial, final = 1.01226 1.41461e-05 Force max component initial, final = 0.659598 7.10697e-06 Final line search alpha, max atom move = 1 7.10697e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55059 | 0.55059 | 0.55059 | 0.0 | 75.57 Neigh | 0.069487 | 0.069487 | 0.069487 | 0.0 | 9.54 Comm | 0.030524 | 0.030524 | 0.030524 | 0.0 | 4.19 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.06 Other | | 0.07744 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504819 -2602.6164 -2602.6164 5451.2627 -42.365415 701.3409 15694.813 -2602.6164 0 504900 -2602.6466 -2602.6466 -904.35355 -1265.9188 -758.73659 -688.40524 -2602.6466 0 505000 -2602.6469 -2602.6469 109.3088 144.68517 90.330701 92.910543 -2602.6469 0 505100 -2602.6469 -2602.6469 -3.4309538 -1.910678 -4.738492 -3.6436914 -2602.6469 0 505200 -2602.6469 -2602.6469 0.2682561 -1.3697113 0.14804053 2.026439 -2602.6469 0 505300 -2602.6469 -2602.6469 -0.0012083629 0.0039268959 -0.042721254 0.03516927 -2602.6469 0 505400 -2602.6469 -2602.6469 0.00051606837 0.00026141251 0.0024464995 -0.0011597069 -2602.6469 0 505500 -2602.6469 -2602.6469 3.3898547e-07 -5.9437033e-06 3.3193864e-06 3.6412733e-06 -2602.6469 0 505547 -2602.6469 -2602.6469 1.93521e-06 4.5840688e-06 -2.9138102e-07 1.512942e-06 -2602.6469 0 Loop time of 1.79524 on 1 procs for 728 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 = -2602.61639085 -2602.64689162 -2602.64689162 Force two-norm initial, final = 11.1294 3.61647e-09 Force max component initial, final = 10.4852 3.06325e-09 Final line search alpha, max atom move = 1 3.06325e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 71.46 Neigh | 0.24291 | 0.24291 | 0.24291 | 0.0 | 13.53 Comm | 0.07475 | 0.07475 | 0.07475 | 0.0 | 4.16 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.05 Other | | 0.1934 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 128 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 : 505547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505547 -2601.3608 -2601.3608 9339.5415 -1415.3943 1817.5164 27616.502 -2601.3608 0 505600 -2601.449 -2601.449 -1129.4028 -2506.7992 -1084.5657 203.15655 -2601.449 0 505700 -2601.4517 -2601.4517 131.81869 299.34484 -200.64297 296.7542 -2601.4517 0 505800 -2601.4517 -2601.4517 13.1813 -21.895148 52.468253 8.9707955 -2601.4517 0 505900 -2601.4517 -2601.4517 8.7148505 -0.77472491 13.694003 13.225274 -2601.4517 0 506000 -2601.4517 -2601.4517 -1.3526245 2.7277574 -0.44301166 -6.3426192 -2601.4517 0 506100 -2601.4517 -2601.4517 0.00014494183 0.0014197121 -0.0020533282 0.0010684416 -2601.4517 0 506200 -2601.4517 -2601.4517 -1.2544057e-06 1.2049491e-06 1.7701315e-05 -2.2669481e-05 -2601.4517 0 506300 -2601.4517 -2601.4517 2.7614102e-07 4.5237046e-07 2.6123306e-07 1.1481954e-07 -2601.4517 0 506328 -2601.4517 -2601.4517 4.9410292e-08 1.1554899e-07 8.5704998e-08 -5.3023112e-08 -2601.4517 0 Loop time of 2.15195 on 1 procs for 781 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 = -2601.36079269 -2601.45174588 -2601.45174588 Force two-norm initial, final = 19.6338 1.86887e-10 Force max component initial, final = 18.4532 7.72438e-11 Final line search alpha, max atom move = 1 7.72438e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5313 | 1.5313 | 1.5313 | 0.0 | 71.16 Neigh | 0.28094 | 0.28094 | 0.28094 | 0.0 | 13.05 Comm | 0.076507 | 0.076507 | 0.076507 | 0.0 | 3.56 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.05 Other | | 0.262 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 174 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 : 506328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506328 -2599.8553 -2599.8553 11780.758 -2151.1493 2414.5055 35078.918 -2599.8553 0 506400 -2599.9931 -2599.9931 -210.70032 573.04353 2119.6139 -3324.7584 -2599.9931 0 506500 -2599.995 -2599.995 237.7758 329.30458 174.21383 209.80898 -2599.995 0 506600 -2599.9951 -2599.9951 2.9792329 28.742584 -19.829724 0.024837984 -2599.9951 0 506700 -2599.9951 -2599.9951 -1.9575147 0.016560663 10.111969 -16.001073 -2599.9951 0 506800 -2599.9951 -2599.9951 1.675107 1.7012409 3.5703408 -0.24626076 -2599.9951 0 506872 -2599.9951 -2599.9951 0.94571387 0.59034163 1.5558352 0.69096481 -2599.9951 0 Loop time of 1.77578 on 1 procs for 544 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 = -2599.85527345 -2599.9951068 -2599.9951068 Force two-norm initial, final = 24.9261 0.00169343 Force max component initial, final = 23.447 0.00104029 Final line search alpha, max atom move = 1 0.00104029 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 68.20 Neigh | 0.32568 | 0.32568 | 0.32568 | 0.0 | 18.34 Comm | 0.082923 | 0.082923 | 0.082923 | 0.0 | 4.67 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.03 Other | | 0.1554 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 213 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 : 506872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506872 -2598.3193 -2598.3193 12532.231 -2729.2216 2705.7887 37620.125 -2598.3193 0 506900 -2598.4657 -2598.4657 -1801.6003 -1965.94 -314.40108 -3124.46 -2598.4657 0 507000 -2598.475 -2598.475 183.04505 143.37647 110.98424 294.77445 -2598.475 0 507100 -2598.4753 -2598.4753 0.90104005 -41.484821 105.28292 -61.094975 -2598.4753 0 507200 -2598.4754 -2598.4754 9.2164969 -2.4472166 9.9738318 20.122876 -2598.4754 0 507300 -2598.4754 -2598.4754 -0.97710495 -2.0267862 0.069165401 -0.97369403 -2598.4754 0 507380 -2598.4754 -2598.4754 0.27483706 0.72509728 0.1471973 -0.047783402 -2598.4754 0 Loop time of 1.68987 on 1 procs for 508 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 = -2598.3192825 -2598.47535813 -2598.47535813 Force two-norm initial, final = 26.7313 0.000502167 Force max component initial, final = 25.1559 0.000485138 Final line search alpha, max atom move = 1 0.000485138 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 68.52 Neigh | 0.30455 | 0.30455 | 0.30455 | 0.0 | 18.02 Comm | 0.079417 | 0.079417 | 0.079417 | 0.0 | 4.70 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.04 Other | | 0.1472 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 191 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 : 507380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507380 -2597.7168 -2597.7168 5742.982 1326.4044 -1420.7054 17323.247 -2597.7168 0 507400 -2597.7477 -2597.7477 205.5726 -1054.1913 2646.4493 -975.54024 -2597.7477 0 507500 -2597.7515 -2597.7515 -87.629325 -154.80372 160.10496 -268.18922 -2597.7515 0 507600 -2597.7516 -2597.7516 0.89128128 6.4081368 -4.5247723 0.79047931 -2597.7516 0 507700 -2597.7516 -2597.7516 -3.8809388 -18.877111 -6.5541944 13.788489 -2597.7516 0 507800 -2597.7516 -2597.7516 4.3819106 4.9210593 2.2203127 6.0043599 -2597.7516 0 507900 -2597.7516 -2597.7516 -0.0807614 -0.40615246 0.54425592 -0.38038766 -2597.7516 0 508000 -2597.7516 -2597.7516 -0.0062209542 -0.0087760174 -0.0030842039 -0.0068026412 -2597.7516 0 508100 -2597.7516 -2597.7516 -1.5091124e-06 -5.3653512e-06 -9.3870866e-06 1.0225101e-05 -2597.7516 0 508161 -2597.7516 -2597.7516 2.0477027e-07 1.7207313e-07 1.536327e-07 2.8860499e-07 -2597.7516 0 Loop time of 2.40893 on 1 procs for 781 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 = -2597.71681212 -2597.75163384 -2597.75163384 Force two-norm initial, final = 12.3125 3.81351e-10 Force max component initial, final = 11.5889 1.93067e-10 Final line search alpha, max atom move = 1 1.93067e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.724 | 1.724 | 1.724 | 0.0 | 71.57 Neigh | 0.36782 | 0.36782 | 0.36782 | 0.0 | 15.27 Comm | 0.08142 | 0.08142 | 0.08142 | 0.0 | 3.38 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.2345 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 167 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 : 508161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508161 -2596.1273 -2596.1273 12256.142 -2899.8456 2053.0827 37615.188 -2596.1273 0 508200 -2596.2688 -2596.2688 -16.225897 1184.1903 4941.0226 -6173.8906 -2596.2688 0 508300 -2596.2799 -2596.2799 -670.04671 -976.09648 -64.476626 -969.56701 -2596.2799 0 508400 -2596.2801 -2596.2801 -16.536582 67.382889 14.588347 -131.58098 -2596.2801 0 508500 -2596.2801 -2596.2801 31.613465 -4.2960525 53.985954 45.150492 -2596.2801 0 508600 -2596.2801 -2596.2801 0.97752411 0.67125898 1.1391793 1.122134 -2596.2801 0 508700 -2596.2801 -2596.2801 0.0087198958 -0.1605439 0.09745399 0.089249601 -2596.2801 0 508704 -2596.2801 -2596.2801 -0.27348679 -0.35258066 -0.15611967 -0.31176006 -2596.2801 0 Loop time of 1.97155 on 1 procs for 543 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 = -2596.12727513 -2596.28013993 -2596.28013993 Force two-norm initial, final = 26.6778 0.000332632 Force max component initial, final = 25.1694 0.000236053 Final line search alpha, max atom move = 1 0.000236053 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 60.37 Neigh | 0.49325 | 0.49325 | 0.49325 | 0.0 | 25.02 Comm | 0.064842 | 0.064842 | 0.064842 | 0.0 | 3.29 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.03 Other | | 0.2225 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 209 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 : 508704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508704 -2594.8566 -2594.8566 10930.098 -2886.2066 1993.321 33683.181 -2594.8566 0 508800 -2594.9779 -2594.9779 991.8846 -419.24986 2621.7637 773.13994 -2594.9779 0 508900 -2594.9792 -2594.9792 36.341247 1.0624986 41.60976 66.351483 -2594.9792 0 509000 -2594.9792 -2594.9792 9.0063817 46.015309 -23.46108 4.4649154 -2594.9792 0 509100 -2594.9792 -2594.9792 -0.14682026 -0.5023905 0.28848982 -0.22656011 -2594.9792 0 509200 -2594.9792 -2594.9792 -1.8425865 -1.0614835 -3.1019789 -1.364297 -2594.9792 0 509300 -2594.9792 -2594.9792 0.030376462 0.049686102 -0.12255384 0.16399712 -2594.9792 0 509301 -2594.9792 -2594.9792 -0.024520027 0.66739106 0.090611887 -0.83156302 -2594.9792 0 Loop time of 1.77672 on 1 procs for 597 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 = -2594.85659177 -2594.97917346 -2594.97917346 Force two-norm initial, final = 23.8962 0.000749999 Force max component initial, final = 22.5488 0.000556668 Final line search alpha, max atom move = 1 0.000556668 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2992 | 1.2992 | 1.2992 | 0.0 | 73.13 Neigh | 0.23653 | 0.23653 | 0.23653 | 0.0 | 13.31 Comm | 0.062567 | 0.062567 | 0.062567 | 0.0 | 3.52 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.04 Other | | 0.1774 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 170 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 : 509301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509301 -2593.7853 -2593.7853 9428.7054 -2609.8798 1708.0002 29187.996 -2593.7853 0 509400 -2593.8757 -2593.8757 -1466.4666 -1220.097 -1139.8561 -2039.4466 -2593.8757 0 509500 -2593.876 -2593.876 91.056876 83.512987 99.168238 90.489401 -2593.876 0 509600 -2593.876 -2593.876 23.743721 69.431009 8.9168389 -7.1166835 -2593.876 0 509700 -2593.876 -2593.876 3.3259948 5.5580922 2.9657925 1.4540996 -2593.876 0 509800 -2593.876 -2593.876 -1.6052833 -3.0763455 1.0167251 -2.7562296 -2593.876 0 509900 -2593.876 -2593.876 0.0030718892 0.0074338032 -0.010451004 0.012232868 -2593.876 0 510000 -2593.876 -2593.876 -0.00034184191 -0.0013761888 -0.00056877102 0.00091943405 -2593.876 0 510100 -2593.876 -2593.876 -2.9187599e-07 -3.4049998e-06 1.248236e-06 1.2811358e-06 -2593.876 0 510171 -2593.876 -2593.876 -8.5467405e-08 1.0819649e-06 -4.1843712e-07 -9.1992997e-07 -2593.876 0 Loop time of 2.15523 on 1 procs for 870 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 = -2593.78527072 -2593.87602588 -2593.87602588 Force two-norm initial, final = 20.6774 1.00407e-09 Force max component initial, final = 19.5478 7.24925e-10 Final line search alpha, max atom move = 1 7.24925e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5483 | 1.5483 | 1.5483 | 0.0 | 71.84 Neigh | 0.34597 | 0.34597 | 0.34597 | 0.0 | 16.05 Comm | 0.072364 | 0.072364 | 0.072364 | 0.0 | 3.36 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.05 Other | | 0.1874 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 211 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 : 510171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510171 -2592.9168 -2592.9168 7579.9214 -2286.5428 1342.9152 23683.392 -2592.9168 0 510200 -2592.9721 -2592.9721 -3550.411 348.51501 -8208.7217 -2791.0263 -2592.9721 0 510300 -2592.9777 -2592.9777 -283.96814 -248.40633 -438.1195 -165.37861 -2592.9777 0 510400 -2592.9777 -2592.9777 9.4787503 -9.7612478 1.0196508 37.177848 -2592.9777 0 510500 -2592.9777 -2592.9777 0.058314533 -1.7584365 -0.53024088 2.463621 -2592.9777 0 510600 -2592.9777 -2592.9777 -0.0094033131 1.6756718 -0.43484491 -1.2690369 -2592.9777 0 510636 -2592.9777 -2592.9777 -0.046210561 -0.10759028 0.085416223 -0.11645763 -2592.9777 0 Loop time of 1.16215 on 1 procs for 465 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 = -2592.91677719 -2592.97773565 -2592.97773565 Force two-norm initial, final = 16.7887 0.000232824 Force max component initial, final = 15.8672 7.80229e-05 Final line search alpha, max atom move = 1 7.80229e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78901 | 0.78901 | 0.78901 | 0.0 | 67.89 Neigh | 0.2019 | 0.2019 | 0.2019 | 0.0 | 17.37 Comm | 0.064217 | 0.064217 | 0.064217 | 0.0 | 5.53 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.1063 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 146 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 : 510636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510636 -2592.2474 -2592.2474 5823.0778 -1826.2445 1004.1928 18291.285 -2592.2474 0 510700 -2592.2832 -2592.2832 2319.9298 4898.399 1592.446 468.94454 -2592.2832 0 510800 -2592.2842 -2592.2842 -68.911274 -93.482012 -38.754665 -74.497145 -2592.2842 0 510900 -2592.2842 -2592.2842 3.1226871 0.13148149 7.45517 1.7814098 -2592.2842 0 511000 -2592.2842 -2592.2842 -1.4450625 -0.6790465 -1.6963386 -1.9598024 -2592.2842 0 511100 -2592.2842 -2592.2842 -0.6351811 -0.693477 -1.1158083 -0.096258026 -2592.2842 0 511200 -2592.2842 -2592.2842 -0.33198809 -0.40884317 -0.20340993 -0.38371117 -2592.2842 0 511300 -2592.2842 -2592.2842 -0.25282488 -0.1832063 -0.15932577 -0.41594256 -2592.2842 0 511400 -2592.2842 -2592.2842 -0.04508619 0.060774576 0.066170739 -0.26220389 -2592.2842 0 511500 -2592.2842 -2592.2842 -0.0009533501 -0.001060023 -0.00085663953 -0.00094338779 -2592.2842 0 511600 -2592.2842 -2592.2842 -2.2161072e-05 -4.6492042e-05 1.6804241e-05 -3.6795414e-05 -2592.2842 0 511700 -2592.2842 -2592.2842 -1.0531934e-06 -1.2577661e-06 -8.2734064e-07 -1.0744733e-06 -2592.2842 0 511757 -2592.2842 -2592.2842 -5.7138118e-07 -3.0989905e-06 2.7127792e-06 -1.3279323e-06 -2592.2842 0 Loop time of 3.06892 on 1 procs for 1121 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 = -2592.24742126 -2592.28420242 -2592.28420242 Force two-norm initial, final = 12.9633 2.953e-09 Force max component initial, final = 12.2584 2.07744e-09 Final line search alpha, max atom move = 1 2.07744e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.447 | 2.447 | 2.447 | 0.0 | 79.73 Neigh | 0.22577 | 0.22577 | 0.22577 | 0.0 | 7.36 Comm | 0.096777 | 0.096777 | 0.096777 | 0.0 | 3.15 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.01 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.04 Other | | 0.2977 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 151 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 : 511757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511757 -2591.7739 -2591.7739 4006.6943 -1566.8477 702.12709 12884.804 -2591.7739 0 511800 -2591.7917 -2591.7917 143.51594 9.7383347 552.18459 -131.37512 -2591.7917 0 511900 -2591.7925 -2591.7925 -17.474823 17.445542 -30.586249 -39.283762 -2591.7925 0 512000 -2591.7925 -2591.7925 -2.0816552 -2.1331048 2.1003876 -6.2122485 -2591.7925 0 512100 -2591.7925 -2591.7925 0.14057633 0.061178349 0.60758182 -0.24703119 -2591.7925 0 512200 -2591.7925 -2591.7925 -1.1265541 -2.3429286 -1.0856352 0.048901389 -2591.7925 0 512300 -2591.7925 -2591.7925 -0.26917681 0.55722048 -1.3676724 0.0029214787 -2591.7925 0 512400 -2591.7925 -2591.7925 -0.25233138 -0.22545902 -0.59871301 0.067177867 -2591.7925 0 512500 -2591.7925 -2591.7925 0.12470184 0.11810243 0.12073676 0.13526633 -2591.7925 0 512600 -2591.7925 -2591.7925 -0.01697867 0.0058086656 -0.027379673 -0.029365002 -2591.7925 0 512700 -2591.7925 -2591.7925 0.010899801 0.018550631 -0.0044642778 0.01861305 -2591.7925 0 512800 -2591.7925 -2591.7925 -0.00059825413 -6.5073543e-05 -0.00071966487 -0.001010024 -2591.7925 0 512897 -2591.7925 -2591.7925 5.1226711e-07 2.7452159e-07 -7.3406763e-08 1.3356865e-06 -2591.7925 0 Loop time of 3.12006 on 1 procs for 1140 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 = -2591.77392519 -2591.79248857 -2591.79248857 Force two-norm initial, final = 9.15027 9.23875e-10 Force max component initial, final = 8.63724 8.95366e-10 Final line search alpha, max atom move = 1 8.95366e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3065 | 2.3065 | 2.3065 | 0.0 | 73.93 Neigh | 0.36643 | 0.36643 | 0.36643 | 0.0 | 11.74 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 4.09 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.017009 | 0.017009 | 0.017009 | 0.0 | 0.55 Other | | 0.302 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512897 -2591.4919 -2591.4919 2588.409 -600.81234 497.26654 7868.7728 -2591.4919 0 512900 -2591.4931 -2591.4931 3261.1891 1103.1346 505.33488 8175.0977 -2591.4931 0 513000 -2591.4987 -2591.4987 -32.195409 -45.320648 -104.86388 53.598299 -2591.4987 0 513100 -2591.4987 -2591.4987 3.699048 31.203778 -11.678587 -8.4280468 -2591.4987 0 513200 -2591.4987 -2591.4987 -3.0929065 -4.4214603 -2.5017125 -2.3555467 -2591.4987 0 513300 -2591.4987 -2591.4987 2.2454513 0.0072962125 2.4974518 4.2316058 -2591.4987 0 513400 -2591.4987 -2591.4987 0.14000229 -0.042494532 0.22096645 0.24153495 -2591.4987 0 513463 -2591.4987 -2591.4987 0.0019585978 0.0026210353 0.020520678 -0.01726592 -2591.4987 0 Loop time of 1.42542 on 1 procs for 566 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 = -2591.49191803 -2591.49873834 -2591.49873834 Force two-norm initial, final = 5.55584 2.19214e-05 Force max component initial, final = 5.27569 1.37597e-05 Final line search alpha, max atom move = 1 1.37597e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9903 | 0.9903 | 0.9903 | 0.0 | 69.47 Neigh | 0.21541 | 0.21541 | 0.21541 | 0.0 | 15.11 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 7.05 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.1186 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 140 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 : 513463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513463 -2591.3992 -2591.3992 843.01533 -193.87713 148.31335 2574.6098 -2591.3992 0 513500 -2591.3999 -2591.3999 -49.628411 -67.147761 -51.472393 -30.26508 -2591.3999 0 513600 -2591.4 -2591.4 -2.1020653 8.5135413 -6.0183934 -8.8013439 -2591.4 0 513700 -2591.4 -2591.4 2.7303403 2.5523101 2.7290649 2.9096458 -2591.4 0 513800 -2591.4 -2591.4 -0.4346294 -1.1330032 1.4901081 -1.6609931 -2591.4 0 513900 -2591.4 -2591.4 0.11742438 -0.050617663 0.34941816 0.05347263 -2591.4 0 514000 -2591.4 -2591.4 0.0041526453 0.017209829 -0.0018706553 -0.0028812381 -2591.4 0 514100 -2591.4 -2591.4 3.4262049e-05 -0.00015282614 0.00024568764 9.9246513e-06 -2591.4 0 514200 -2591.4 -2591.4 -3.6110627e-07 -2.2933044e-06 -3.6819224e-06 4.891908e-06 -2591.4 0 514254 -2591.4 -2591.4 5.1649384e-08 2.1981463e-07 4.9532732e-08 -1.1439921e-07 -2591.4 0 Loop time of 2.44108 on 1 procs for 791 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 = -2591.39922219 -2591.3999872 -2591.3999872 Force two-norm initial, final = 1.82049 2.20665e-10 Force max component initial, final = 1.72637 1.47399e-10 Final line search alpha, max atom move = 1 1.47399e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9883 | 1.9883 | 1.9883 | 0.0 | 81.45 Neigh | 0.11421 | 0.11421 | 0.11421 | 0.0 | 4.68 Comm | 0.065483 | 0.065483 | 0.065483 | 0.0 | 2.68 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.04 Other | | 0.272 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514254 -2591.4951 -2591.4951 -763.45085 276.76861 -97.073863 -2470.0473 -2591.4951 0 514300 -2591.4958 -2591.4958 130.09717 302.36594 -33.797457 121.72302 -2591.4958 0 514400 -2591.4958 -2591.4958 7.8522086 -0.55896079 2.1473131 21.968274 -2591.4958 0 514500 -2591.4958 -2591.4958 0.36153908 0.5069826 0.22906523 0.34856941 -2591.4958 0 514600 -2591.4958 -2591.4958 -0.0011750711 -0.0010612233 0.024468839 -0.026932829 -2591.4958 0 514700 -2591.4958 -2591.4958 9.6453529e-05 0.0029281871 -0.00050587369 -0.0021329528 -2591.4958 0 514799 -2591.4958 -2591.4958 1.2354916e-07 6.5086258e-07 -2.0202829e-06 1.7400678e-06 -2591.4958 0 Loop time of 1.03343 on 1 procs for 545 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 = -2591.49512339 -2591.4958074 -2591.4958074 Force two-norm initial, final = 1.74575 5.7486e-09 Force max component initial, final = 1.65631 1.35468e-09 Final line search alpha, max atom move = 1 1.35468e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77905 | 0.77905 | 0.77905 | 0.0 | 75.39 Neigh | 0.11428 | 0.11428 | 0.11428 | 0.0 | 11.06 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 3.70 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.06 Other | | 0.1012 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62635 ave 62635 max 62635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62635 Ave neighs/atom = 539.957 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514799 -2591.7802 -2591.7802 -2299.0659 758.05631 -399.60951 -7255.6446 -2591.7802 0 514800 -2591.7805 -2591.7805 1178.7479 1786.0771 1396.6855 353.48102 -2591.7805 0 514900 -2591.7864 -2591.7864 -52.119879 51.573057 -33.29932 -174.63337 -2591.7864 0 515000 -2591.7865 -2591.7865 -0.27107102 9.0396505 2.1774605 -12.030324 -2591.7865 0 515100 -2591.7865 -2591.7865 4.0766052 3.6786573 5.7713432 2.779815 -2591.7865 0 515200 -2591.7865 -2591.7865 -1.4684104 -2.6967887 -1.2665073 -0.44193513 -2591.7865 0 515263 -2591.7865 -2591.7865 -0.21361582 -0.1663232 -0.29263346 -0.18189081 -2591.7865 0 Loop time of 0.968552 on 1 procs for 464 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 = -2591.78020863 -2591.78648301 -2591.78648301 Force two-norm initial, final = 5.14019 0.000387648 Force max component initial, final = 4.86517 0.000196203 Final line search alpha, max atom move = 1 0.000196203 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64102 | 0.64102 | 0.64102 | 0.0 | 66.18 Neigh | 0.19024 | 0.19024 | 0.19024 | 0.0 | 19.64 Comm | 0.057419 | 0.057419 | 0.057419 | 0.0 | 5.93 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.07919 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 140 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 : 515263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515263 -2592.2565 -2592.2565 -3769.5235 1312.0189 -659.5481 -11961.041 -2592.2565 0 515300 -2592.2726 -2592.2726 652.57847 -801.85059 2095.0907 664.49533 -2592.2726 0 515400 -2592.2739 -2592.2739 32.187717 3.4519295 -32.574266 125.68549 -2592.2739 0 515500 -2592.2739 -2592.2739 2.0403681 17.808777 -23.194647 11.506975 -2592.2739 0 515600 -2592.2739 -2592.2739 -0.17582982 1.4463784 0.66232621 -2.6361941 -2592.2739 0 515700 -2592.2739 -2592.2739 -0.20030682 0.5617712 -1.2133139 0.050622291 -2592.2739 0 515800 -2592.2739 -2592.2739 0.22767896 0.44561622 0.19249206 0.044928612 -2592.2739 0 515900 -2592.2739 -2592.2739 0.0029112514 0.016763388 0.0054210504 -0.013450684 -2592.2739 0 516000 -2592.2739 -2592.2739 0.00084914865 0.0010676003 0.0010887216 0.00039112397 -2592.2739 0 516100 -2592.2739 -2592.2739 -1.7774709e-08 6.9963314e-07 -5.8287832e-07 -1.7007894e-07 -2592.2739 0 516174 -2592.2739 -2592.2739 1.6284879e-07 -4.0277428e-09 1.9541482e-07 2.9715929e-07 -2592.2739 0 Loop time of 2.26546 on 1 procs for 911 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 = -2592.25646738 -2592.27387634 -2592.27387634 Force two-norm initial, final = 8.47967 2.87825e-10 Force max component initial, final = 8.01947 1.99236e-10 Final line search alpha, max atom move = 1 1.99236e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 74.49 Neigh | 0.33594 | 0.33594 | 0.33594 | 0.0 | 14.83 Comm | 0.076115 | 0.076115 | 0.076115 | 0.0 | 3.36 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.04 Other | | 0.1647 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62611 ave 62611 max 62611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62611 Ave neighs/atom = 539.75 Neighbor list builds = 166 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 : 516174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516174 -2592.9282 -2592.9282 -5272.9363 1605.5456 -889.81518 -16534.539 -2592.9282 0 516200 -2592.9588 -2592.9588 -298.19855 786.03389 -1495.6186 -185.01097 -2592.9588 0 516300 -2592.9621 -2592.9621 4.5404361 -85.030906 30.341316 68.310899 -2592.9621 0 516400 -2592.9622 -2592.9622 31.375948 12.066484 -0.38948721 82.450847 -2592.9622 0 516500 -2592.9622 -2592.9622 11.491619 17.695835 9.8368742 6.942147 -2592.9622 0 516600 -2592.9622 -2592.9622 -3.5510985 -9.8601418 5.5436279 -6.3367814 -2592.9622 0 516700 -2592.9622 -2592.9622 0.6425071 0.5180828 1.4088538 0.0005846553 -2592.9622 0 516800 -2592.9622 -2592.9622 -0.0087816849 -0.049450964 0.0085149194 0.01459099 -2592.9622 0 516900 -2592.9622 -2592.9622 -0.0012943283 -0.00088652956 -0.0017455348 -0.0012509205 -2592.9622 0 516963 -2592.9622 -2592.9622 6.3368939e-07 1.9149447e-06 -4.564135e-08 3.1764807e-08 -2592.9622 0 Loop time of 1.59103 on 1 procs for 789 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 = -2592.92819727 -2592.96216724 -2592.96216724 Force two-norm initial, final = 11.7106 1.31361e-09 Force max component initial, final = 11.0839 1.28334e-09 Final line search alpha, max atom move = 1 1.28334e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 67.83 Neigh | 0.30347 | 0.30347 | 0.30347 | 0.0 | 19.07 Comm | 0.058421 | 0.058421 | 0.058421 | 0.0 | 3.67 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.07 Other | | 0.1487 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62611 ave 62611 max 62611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62611 Ave neighs/atom = 539.75 Neighbor list builds = 172 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 : 516963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516963 -2593.7997 -2593.7997 -6801.4961 1924.1354 -1275.1821 -21053.441 -2593.7997 0 517000 -2593.8518 -2593.8518 -2239.9119 -4356.641 -2003.6422 -359.45267 -2593.8518 0 517100 -2593.8555 -2593.8555 -14.591603 -55.331544 5.1436958 6.4130376 -2593.8555 0 517200 -2593.8555 -2593.8555 -5.6312163 -3.1527251 -6.956413 -6.7845107 -2593.8555 0 517300 -2593.8555 -2593.8555 4.2511851 -2.5603372 9.7853409 5.5285517 -2593.8555 0 517400 -2593.8555 -2593.8555 -3.066508 -5.0851373 -5.4003966 1.28601 -2593.8555 0 517500 -2593.8555 -2593.8555 0.33506965 2.3111606 -1.0926563 -0.21329531 -2593.8555 0 517519 -2593.8555 -2593.8555 0.34541065 0.20772324 1.6464159 -0.81790716 -2593.8555 0 Loop time of 1.29772 on 1 procs for 556 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 = -2593.79971667 -2593.85552296 -2593.85552296 Force two-norm initial, final = 14.9061 0.00132793 Force max component initial, final = 14.1097 0.0011031 Final line search alpha, max atom move = 1 0.0011031 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84743 | 0.84743 | 0.84743 | 0.0 | 65.30 Neigh | 0.25761 | 0.25761 | 0.25761 | 0.0 | 19.85 Comm | 0.056099 | 0.056099 | 0.056099 | 0.0 | 4.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.05 Other | | 0.1358 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 176 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 : 517519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517519 -2594.8726 -2594.8726 -8139.6053 2082.041 -1442.6797 -25058.177 -2594.8726 0 517600 -2594.9525 -2594.9525 -425.42026 681.86778 -1306.9868 -651.14178 -2594.9525 0 517700 -2594.9543 -2594.9543 48.485602 64.147816 65.947581 15.361408 -2594.9543 0 517800 -2594.9543 -2594.9543 -84.780562 -53.356077 -135.08195 -65.903661 -2594.9543 0 517900 -2594.9543 -2594.9543 1.972864 8.3948509 -0.52724368 -1.9490152 -2594.9543 0 518000 -2594.9543 -2594.9543 -0.0529053 -0.74933472 0.41946409 0.17115472 -2594.9543 0 518100 -2594.9543 -2594.9543 -0.47485034 -0.72785205 -0.37295668 -0.32374228 -2594.9543 0 518132 -2594.9543 -2594.9543 -0.0021154135 0.047341643 -0.074610364 0.020922481 -2594.9543 0 Loop time of 1.57608 on 1 procs for 613 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 = -2594.87264121 -2594.95430611 -2594.95430611 Force two-norm initial, final = 17.7424 0.000122443 Force max component initial, final = 16.7884 4.99706e-05 Final line search alpha, max atom move = 1 4.99706e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 71.73 Neigh | 0.23081 | 0.23081 | 0.23081 | 0.0 | 14.64 Comm | 0.073293 | 0.073293 | 0.073293 | 0.0 | 4.65 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.1406 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 186 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 : 518132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518132 -2596.141 -2596.141 -9358.198 2256.9337 -1676.1627 -28655.365 -2596.141 0 518200 -2596.2471 -2596.2471 -468.54991 -130.85633 -751.42688 -523.36651 -2596.2471 0 518300 -2596.2499 -2596.2499 -39.77106 -138.55608 64.393896 -45.150998 -2596.2499 0 518400 -2596.2499 -2596.2499 95.940175 82.293241 12.727406 192.79988 -2596.2499 0 518500 -2596.2499 -2596.2499 -11.115558 8.8049647 -38.310163 -3.8414763 -2596.2499 0 518600 -2596.2499 -2596.2499 -2.7228561 -1.0389136 -2.2405653 -4.8890895 -2596.2499 0 518700 -2596.2499 -2596.2499 0.71658425 0.64204768 2.0734523 -0.56574718 -2596.2499 0 518800 -2596.2499 -2596.2499 0.17798592 0.57047688 -0.03364521 -0.0028739067 -2596.2499 0 518900 -2596.2499 -2596.2499 -0.00010547344 -9.2033307e-05 -0.00017178554 -5.260147e-05 -2596.2499 0 519000 -2596.2499 -2596.2499 -3.6016892e-06 -2.9109457e-06 -3.099318e-06 -4.794804e-06 -2596.2499 0 519100 -2596.2499 -2596.2499 1.7123148e-07 -7.4314554e-08 4.2269529e-07 1.653137e-07 -2596.2499 0 519115 -2596.2499 -2596.2499 -5.9142101e-08 -7.1986022e-08 -3.704221e-08 -6.8398072e-08 -2596.2499 0 Loop time of 2.09399 on 1 procs for 983 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 = -2596.14102285 -2596.24992489 -2596.24992489 Force two-norm initial, final = 20.2974 1.30288e-10 Force max component initial, final = 19.1913 4.81873e-11 Final line search alpha, max atom move = 1 4.81873e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6247 | 1.6247 | 1.6247 | 0.0 | 77.59 Neigh | 0.20037 | 0.20037 | 0.20037 | 0.0 | 9.57 Comm | 0.080626 | 0.080626 | 0.080626 | 0.0 | 3.85 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Other | | 0.1869 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62723 ave 62723 max 62723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62723 Ave neighs/atom = 540.716 Neighbor list builds = 188 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 : 519115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519115 -2597.5801 -2597.5801 -10525.417 2084.7879 -1847.854 -31813.184 -2597.5801 0 519200 -2597.7136 -2597.7136 129.20757 31.153768 1213.5586 -857.08966 -2597.7136 0 519300 -2597.7151 -2597.7151 -37.827246 28.414846 -86.049367 -55.847215 -2597.7151 0 519400 -2597.7152 -2597.7152 59.807447 153.23182 -17.23307 43.42359 -2597.7152 0 519500 -2597.7152 -2597.7152 -2.6989663 -6.2764871 -9.7306156 7.9102038 -2597.7152 0 519600 -2597.7152 -2597.7152 -0.11894143 0.04614562 -0.18748351 -0.21548639 -2597.7152 0 519700 -2597.7152 -2597.7152 0.0073810066 0.0012965384 0.0049441762 0.015902305 -2597.7152 0 519800 -2597.7152 -2597.7152 -2.5666799e-05 -4.5709644e-05 2.4569924e-05 -5.5860676e-05 -2597.7152 0 519877 -2597.7152 -2597.7152 1.1213228e-07 3.915028e-07 -1.0659783e-06 1.0108723e-06 -2597.7152 0 Loop time of 2.16854 on 1 procs for 762 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 = -2597.58011071 -2597.7151736 -2597.7151736 Force two-norm initial, final = 22.5068 2.19361e-09 Force max component initial, final = 21.2972 7.13324e-10 Final line search alpha, max atom move = 1 7.13324e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 68.40 Neigh | 0.31688 | 0.31688 | 0.31688 | 0.0 | 14.61 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 4.91 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.04 Other | | 0.2608 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 172 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 : 519877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519877 -2599.1394 -2599.1394 -10774.056 2013.4409 -1679.5975 -32656.012 -2599.1394 0 519900 -2599.271 -2599.271 1082.7754 731.62741 166.72422 2349.9744 -2599.271 0 520000 -2599.2877 -2599.2877 300.29562 2138.6311 520.33764 -1758.0819 -2599.2877 0 520100 -2599.2887 -2599.2887 51.483611 78.71135 -30.578333 106.31782 -2599.2887 0 520200 -2599.2887 -2599.2887 18.85014 42.06445 -186.04987 200.53584 -2599.2887 0 520300 -2599.2887 -2599.2887 -8.1584136 -8.6776558 -10.189007 -5.6085784 -2599.2887 0 520400 -2599.2887 -2599.2887 -0.98969442 -1.4753646 -1.7565356 0.26281688 -2599.2887 0 520500 -2599.2887 -2599.2887 0.38808127 0.42316624 0.41030103 0.33077655 -2599.2887 0 520600 -2599.2887 -2599.2887 -0.024592057 -0.3867409 0.53217286 -0.21920812 -2599.2887 0 520700 -2599.2887 -2599.2887 0.033501687 0.026023816 0.041354063 0.033127182 -2599.2887 0 520800 -2599.2887 -2599.2887 0.0003763344 0.0037032306 -0.00028620378 -0.0022880237 -2599.2887 0 520900 -2599.2887 -2599.2887 -1.3319773e-05 -1.7319623e-05 4.2936485e-05 -6.5576182e-05 -2599.2887 0 521000 -2599.2887 -2599.2887 9.9607906e-08 -3.3616845e-07 6.9633455e-07 -6.1342384e-08 -2599.2887 0 521100 -2599.2887 -2599.2887 -7.7166239e-08 -2.0654365e-08 -1.5740747e-07 -5.3436877e-08 -2599.2887 0 521141 -2599.2887 -2599.2887 3.5168108e-08 4.4443777e-08 2.0438696e-08 4.0621851e-08 -2599.2887 0 Loop time of 3.37125 on 1 procs for 1264 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 = -2599.13936715 -2599.28871754 -2599.28871754 Force two-norm initial, final = 23.1492 5.75326e-11 Force max component initial, final = 21.8513 2.97215e-11 Final line search alpha, max atom move = 1 2.97215e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5947 | 2.5947 | 2.5947 | 0.0 | 76.96 Neigh | 0.35994 | 0.35994 | 0.35994 | 0.0 | 10.68 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 3.29 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.04 Other | | 0.304 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 216 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 : 521141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521141 -2600.7138 -2600.7138 -10742.29 1350.3193 -1450.838 -32126.353 -2600.7138 0 521200 -2600.8547 -2600.8547 442.14647 721.89219 112.6131 491.93413 -2600.8547 0 521300 -2600.8588 -2600.8588 -45.740387 -332.9509 182.20667 13.523063 -2600.8588 0 521400 -2600.8589 -2600.8589 -51.1204 -49.49713 163.07586 -266.93993 -2600.8589 0 521500 -2600.8589 -2600.8589 1.3349815 1.6677592 0.72090271 1.6162825 -2600.8589 0 521600 -2600.8589 -2600.8589 -0.29554886 0.57924482 -1.0406132 -0.42527823 -2600.8589 0 521700 -2600.8589 -2600.8589 -0.1720276 0.032423059 0.15756631 -0.70607216 -2600.8589 0 521800 -2600.8589 -2600.8589 -0.042458001 0.11128015 -0.20234992 -0.036304235 -2600.8589 0 521893 -2600.8589 -2600.8589 0.44867535 0.31938911 0.29023842 0.73639852 -2600.8589 0 Loop time of 1.71486 on 1 procs for 752 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 = -2600.71382827 -2600.85889585 -2600.85889585 Force two-norm initial, final = 22.7525 0.000575655 Force max component initial, final = 21.4868 0.000492553 Final line search alpha, max atom move = 1 0.000492553 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 70.09 Neigh | 0.24975 | 0.24975 | 0.24975 | 0.0 | 14.56 Comm | 0.067277 | 0.067277 | 0.067277 | 0.0 | 3.92 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.05 Other | | 0.1948 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 176 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 : 521893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521893 -2602.1351 -2602.1351 -9543.8219 524.99029 -962.45713 -28193.999 -2602.1351 0 521900 -2602.2111 -2602.2111 804.99094 1182.5259 -1433.3967 2665.8437 -2602.2111 0 522000 -2602.2463 -2602.2463 -293.31029 -1275.6716 957.51493 -561.77416 -2602.2463 0 522100 -2602.2472 -2602.2472 8.6987845 -28.037805 -6.6002681 60.734427 -2602.2472 0 522200 -2602.2472 -2602.2472 -8.2802658 -11.963677 -4.6072981 -8.2698219 -2602.2472 0 522300 -2602.2472 -2602.2472 6.0348485 -14.848959 17.364303 15.589201 -2602.2472 0 522400 -2602.2472 -2602.2472 -0.02057733 -0.017460032 -0.044743202 0.00047124482 -2602.2472 0 522500 -2602.2472 -2602.2472 -0.0001305731 -0.00072591143 -1.7230435e-05 0.00035142256 -2602.2472 0 522581 -2602.2472 -2602.2472 1.2376746e-07 1.542267e-07 4.0814903e-07 -1.9107335e-07 -2602.2472 0 Loop time of 2.84765 on 1 procs for 688 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 = -2602.13511755 -2602.24720526 -2602.24720526 Force two-norm initial, final = 19.9619 7.3024e-10 Force max component initial, final = 18.8482 2.72764e-10 Final line search alpha, max atom move = 1 2.72764e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.988 | 1.988 | 1.988 | 0.0 | 69.81 Neigh | 0.48745 | 0.48745 | 0.48745 | 0.0 | 17.12 Comm | 0.12626 | 0.12626 | 0.12626 | 0.0 | 4.43 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.03 Other | | 0.2448 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 220 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 : 522581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522581 -2603.1707 -2603.1707 -6817.8897 -362.83096 -165.97614 -19924.862 -2603.1707 0 522600 -2603.2183 -2603.2183 2310.7684 -538.99632 4949.2547 2522.047 -2603.2183 0 522700 -2603.2258 -2603.2258 -84.101633 342.63904 -533.90689 -61.037045 -2603.2258 0 522800 -2603.2261 -2603.2261 118.17502 129.30578 187.62688 37.592403 -2603.2261 0 522900 -2603.2261 -2603.2261 -8.3523238 -14.165406 8.2601677 -19.151733 -2603.2261 0 523000 -2603.2261 -2603.2261 0.31774768 0.42543274 -0.35475425 0.88256456 -2603.2261 0 523100 -2603.2261 -2603.2261 -0.0019548384 -0.018036035 -0.0011636596 0.01333518 -2603.2261 0 523200 -2603.2261 -2603.2261 -0.00020441519 -0.00049943065 -0.00039999332 0.0002861784 -2603.2261 0 523300 -2603.2261 -2603.2261 -3.7501861e-06 -9.6788051e-05 9.5373809e-06 7.6000111e-05 -2603.2261 0 523400 -2603.2261 -2603.2261 2.8166749e-07 -4.5102799e-07 1.4777677e-06 -1.8173722e-07 -2603.2261 0 523404 -2603.2261 -2603.2261 1.3717704e-07 -2.3892563e-07 1.4819396e-06 -8.3148283e-07 -2603.2261 0 Loop time of 2.53342 on 1 procs for 823 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 = -2603.17069807 -2603.22608952 -2603.22608952 Force two-norm initial, final = 14.1168 1.16538e-09 Force max component initial, final = 13.3151 9.90089e-10 Final line search alpha, max atom move = 1 9.90089e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8365 | 1.8365 | 1.8365 | 0.0 | 72.49 Neigh | 0.34245 | 0.34245 | 0.34245 | 0.0 | 13.52 Comm | 0.091988 | 0.091988 | 0.091988 | 0.0 | 3.63 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.04 Other | | 0.2612 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 180 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 : 523404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523404 -2603.5863 -2603.5863 -2707.1386 -1553.6941 1063.9263 -7631.6479 -2603.5863 0 523500 -2603.5941 -2603.5941 -47.530477 51.303501 -117.99404 -75.90089 -2603.5941 0 523600 -2603.5942 -2603.5942 -6.8020534 -7.7019571 -7.1825002 -5.521703 -2603.5942 0 523700 -2603.5942 -2603.5942 -0.92805936 -0.88905297 -0.90264038 -0.99248473 -2603.5942 0 523800 -2603.5942 -2603.5942 -0.39371755 1.6679256 -2.7373232 -0.11175505 -2603.5942 0 523899 -2603.5942 -2603.5942 0.0080128868 -0.001606649 0.020377165 0.0052681445 -2603.5942 0 Loop time of 1.49116 on 1 procs for 495 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 = -2603.58633505 -2603.5942013 -2603.5942013 Force two-norm initial, final = 5.55397 3.23444e-05 Force max component initial, final = 5.09864 1.36122e-05 Final line search alpha, max atom move = 1 1.36122e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 70.47 Neigh | 0.23992 | 0.23992 | 0.23992 | 0.0 | 16.09 Comm | 0.069087 | 0.069087 | 0.069087 | 0.0 | 4.63 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.1306 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 132 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 : 523899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523899 -2603.28 -2603.28 2124.2872 -2716.8702 2432.6298 6657.1021 -2603.28 0 523900 -2603.2804 -2603.2804 -1852.9811 -2381.0142 -1272.3319 -1905.5972 -2603.2804 0 524000 -2603.286 -2603.286 63.632322 -15.43025 169.59642 36.730794 -2603.286 0 524100 -2603.286 -2603.286 47.219947 12.852387 49.416628 79.390825 -2603.286 0 524200 -2603.286 -2603.286 0.20167162 -0.24397471 0.91236043 -0.063370853 -2603.286 0 524300 -2603.286 -2603.286 -0.008659103 -0.012848546 -0.003099892 -0.010028871 -2603.286 0 524400 -2603.286 -2603.286 -6.1282918e-06 5.5650424e-05 -3.2351925e-05 -4.1683375e-05 -2603.286 0 524496 -2603.286 -2603.286 3.2374085e-08 1.0067649e-08 1.0707407e-07 -2.001946e-08 -2603.286 0 Loop time of 1.43038 on 1 procs for 597 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 = -2603.28000073 -2603.28600549 -2603.28600549 Force two-norm initial, final = 5.3163 8.87354e-11 Force max component initial, final = 4.44713 7.15294e-11 Final line search alpha, max atom move = 1 7.15294e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 80.96 Neigh | 0.093817 | 0.093817 | 0.093817 | 0.0 | 6.56 Comm | 0.05723 | 0.05723 | 0.05723 | 0.0 | 4.00 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.1204 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524496 -2602.3692 -2602.3692 6582.6928 -3560.5246 3718.5016 19590.101 -2602.3692 0 524500 -2602.3885 -2602.3885 -21205.055 -30315.035 -30298.972 -3001.1581 -2602.3885 0 524600 -2602.4167 -2602.4167 244.14448 -133.34829 490.33538 375.44636 -2602.4167 0 524700 -2602.4169 -2602.4169 24.133893 23.574974 20.392438 28.434267 -2602.4169 0 524800 -2602.4169 -2602.4169 21.758296 16.205665 25.953024 23.116199 -2602.4169 0 524897 -2602.4169 -2602.4169 -0.50135928 -0.85715737 0.38614973 -1.0330702 -2602.4169 0 Loop time of 0.991719 on 1 procs for 401 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 = -2602.36924978 -2602.41686536 -2602.41686536 Force two-norm initial, final = 14.313 0.00093614 Force max component initial, final = 13.0877 0.000690129 Final line search alpha, max atom move = 1 0.000690129 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6288 | 0.6288 | 0.6288 | 0.0 | 63.41 Neigh | 0.22528 | 0.22528 | 0.22528 | 0.0 | 22.72 Comm | 0.054109 | 0.054109 | 0.054109 | 0.0 | 5.46 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.04 Other | | 0.08299 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 524897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524897 -2601.1062 -2601.1062 9765.3238 -3780.15 4263.3889 28812.733 -2601.1062 0 524900 -2601.1253 -2601.1253 12857.497 5558.6667 -717.13996 33730.964 -2601.1253 0 525000 -2601.2017 -2601.2017 -46.579416 -6.6446295 9.5444146 -142.63803 -2601.2017 0 525100 -2601.202 -2601.202 82.740427 -47.422806 182.89476 112.74933 -2601.202 0 525200 -2601.202 -2601.202 105.52664 97.678524 73.232238 145.66917 -2601.202 0 525300 -2601.202 -2601.202 -2.8689769 -0.5913139 -4.4900263 -3.5255905 -2601.202 0 525400 -2601.202 -2601.202 0.21850319 -0.61356086 0.60095649 0.66811393 -2601.202 0 525500 -2601.202 -2601.202 0.0019202819 0.09008851 0.18472417 -0.26905184 -2601.202 0 525600 -2601.202 -2601.202 -0.090332889 -0.42318171 -0.37978101 0.53196406 -2601.202 0 525700 -2601.202 -2601.202 0.00014478246 0.00015297393 0.00042841753 -0.00014704407 -2601.202 0 525800 -2601.202 -2601.202 1.3248182e-05 5.3837407e-05 -5.2107735e-05 3.8014874e-05 -2601.202 0 525900 -2601.202 -2601.202 8.2922409e-09 -7.9142611e-08 -3.4975988e-08 1.3899532e-07 -2601.202 0 525940 -2601.202 -2601.202 -4.5322911e-08 2.3467874e-08 -9.9843448e-08 -5.9593158e-08 -2601.202 0 Loop time of 2.14224 on 1 procs for 1043 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 = -2601.10616948 -2601.20198077 -2601.20198077 Force two-norm initial, final = 20.7368 1.18328e-10 Force max component initial, final = 19.2535 6.6735e-11 Final line search alpha, max atom move = 1 6.6735e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6627 | 1.6627 | 1.6627 | 0.0 | 77.61 Neigh | 0.16747 | 0.16747 | 0.16747 | 0.0 | 7.82 Comm | 0.096161 | 0.096161 | 0.096161 | 0.0 | 4.49 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.011395 | 0.011395 | 0.011395 | 0.0 | 0.53 Other | | 0.2042 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 137 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 : 525940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525940 -2599.7373 -2599.7373 10734.768 -4308.9153 4315.2827 32197.938 -2599.7373 0 526000 -2599.853 -2599.853 -1192.9022 -2012.6369 -290.13549 -1275.9343 -2599.853 0 526100 -2599.8558 -2599.8558 -32.002881 -33.555923 -18.467442 -43.985278 -2599.8558 0 526200 -2599.8559 -2599.8559 -46.97964 -72.595971 -38.206212 -30.136736 -2599.8559 0 526300 -2599.8559 -2599.8559 -43.690827 -71.028692 -3.0263513 -57.017439 -2599.8559 0 526400 -2599.8559 -2599.8559 -0.70661915 -0.45743288 0.72491113 -2.3873357 -2599.8559 0 526500 -2599.8559 -2599.8559 -0.35366606 -1.8638245 0.86884766 -0.066021318 -2599.8559 0 526600 -2599.8559 -2599.8559 -0.23217113 -1.2354752 0.56566495 -0.026703144 -2599.8559 0 526700 -2599.8559 -2599.8559 0.0075842682 0.0070523882 0.077610047 -0.06190963 -2599.8559 0 526778 -2599.8559 -2599.8559 0.14787739 0.11342809 0.20420016 0.12600393 -2599.8559 0 Loop time of 2.20898 on 1 procs for 838 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 = -2599.73726476 -2599.85586153 -2599.85586153 Force two-norm initial, final = 23.1601 0.000178331 Force max component initial, final = 21.5228 0.000136539 Final line search alpha, max atom move = 1 0.000136539 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 69.16 Neigh | 0.31968 | 0.31968 | 0.31968 | 0.0 | 14.47 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 5.80 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.04 Other | | 0.2322 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 196 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 : 526778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526778 -2598.418 -2598.418 10752.878 -4030.6908 4029.9203 32259.403 -2598.418 0 526800 -2598.5219 -2598.5219 14.342283 307.59471 218.15674 -482.7246 -2598.5219 0 526900 -2598.535 -2598.535 -39.283683 6.0510534 -56.179714 -67.722388 -2598.535 0 527000 -2598.5351 -2598.5351 4.9173663 5.2766348 -24.275869 33.751333 -2598.5351 0 527100 -2598.5351 -2598.5351 2.3897498 1.1773642 3.3759898 2.6158953 -2598.5351 0 527200 -2598.5351 -2598.5351 1.147724 0.59661311 1.0711723 1.7753866 -2598.5351 0 527300 -2598.5351 -2598.5351 -0.77853745 -1.1301521 -0.92302338 -0.28243682 -2598.5351 0 527400 -2598.5351 -2598.5351 -0.46188366 0.10067284 -0.5033274 -0.98299642 -2598.5351 0 527500 -2598.5351 -2598.5351 -0.59657295 -0.77948711 -0.86961002 -0.14062171 -2598.5351 0 527600 -2598.5351 -2598.5351 -0.21635333 -0.10294013 -0.25576841 -0.29035146 -2598.5351 0 527700 -2598.5351 -2598.5351 0.0010056106 0.0015813425 0.00063926585 0.00079622342 -2598.5351 0 527800 -2598.5351 -2598.5351 -2.8155624e-06 1.1285048e-06 -1.3655668e-05 4.0804761e-06 -2598.5351 0 527887 -2598.5351 -2598.5351 4.6228403e-07 -5.6607396e-07 1.8570239e-06 9.5902198e-08 -2598.5351 0 Loop time of 3.04758 on 1 procs for 1109 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 = -2598.41797305 -2598.53509731 -2598.53509731 Force two-norm initial, final = 23.1339 1.35416e-09 Force max component initial, final = 21.5721 1.24221e-09 Final line search alpha, max atom move = 1 1.24221e-09 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3926 | 2.3926 | 2.3926 | 0.0 | 78.51 Neigh | 0.18415 | 0.18415 | 0.18415 | 0.0 | 6.04 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 4.24 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.04 Other | | 0.3399 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 174 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 : 527887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527887 -2597.2386 -2597.2386 9871.7856 -3632.8522 3531.7618 29716.447 -2597.2386 0 527900 -2597.3181 -2597.3181 2440.4455 4270.7719 2674.9708 375.59377 -2597.3181 0 528000 -2597.3366 -2597.3366 -105.6774 -209.95159 308.60277 -415.68337 -2597.3366 0 528100 -2597.3366 -2597.3366 -9.2774512 19.065247 -19.414132 -27.483469 -2597.3366 0 528200 -2597.3367 -2597.3367 2.0858467 0.1342312 -7.6846515 13.80796 -2597.3367 0 528300 -2597.3367 -2597.3367 1.9730676 0.17443701 3.5500927 2.1946732 -2597.3367 0 528400 -2597.3367 -2597.3367 -0.20894199 -0.63089857 0.99711347 -0.99304087 -2597.3367 0 528500 -2597.3367 -2597.3367 -0.24139479 0.63787982 -0.16622617 -1.195838 -2597.3367 0 528600 -2597.3367 -2597.3367 -0.47142075 -0.42334631 -0.28255732 -0.70835862 -2597.3367 0 528700 -2597.3367 -2597.3367 0.00040047045 -0.0021704572 -0.0010166776 0.0043885461 -2597.3367 0 528800 -2597.3367 -2597.3367 1.0513023e-06 -2.29538e-05 1.8201985e-05 7.9057222e-06 -2597.3367 0 528851 -2597.3367 -2597.3367 -2.7411398e-07 -1.4135697e-07 6.4160949e-08 -7.4514591e-07 -2597.3367 0 Loop time of 2.21277 on 1 procs for 964 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 = -2597.23864186 -2597.336659 -2597.336659 Force two-norm initial, final = 21.2707 5.97621e-10 Force max component initial, final = 19.8794 4.98463e-10 Final line search alpha, max atom move = 1 4.98463e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 76.93 Neigh | 0.23467 | 0.23467 | 0.23467 | 0.0 | 10.61 Comm | 0.088125 | 0.088125 | 0.088125 | 0.0 | 3.98 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.1864 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 156 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 : 528851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528851 -2596.2372 -2596.2372 8495.8015 -3096.6199 2918.217 25665.807 -2596.2372 0 528900 -2596.3072 -2596.3072 1149.0135 1179.3588 1621.4975 646.18406 -2596.3072 0 529000 -2596.3102 -2596.3102 -32.285204 -25.07125 -12.239729 -59.544633 -2596.3102 0 529100 -2596.3102 -2596.3102 40.706535 -4.8520341 -3.2832465 130.25488 -2596.3102 0 529200 -2596.3102 -2596.3102 1.0027244 1.2449275 7.8891492 -6.1259034 -2596.3102 0 529300 -2596.3102 -2596.3102 -0.26042455 0.29877289 -0.56242423 -0.51762231 -2596.3102 0 529400 -2596.3102 -2596.3102 -0.19537625 -0.26377278 -2.9521499 2.6297939 -2596.3102 0 529500 -2596.3102 -2596.3102 -0.0026052934 -0.0026458285 0.0040826723 -0.0092527239 -2596.3102 0 529572 -2596.3102 -2596.3102 -4.3438872e-06 -0.00014429053 9.1437435e-05 3.9821431e-05 -2596.3102 0 Loop time of 2.13842 on 1 procs for 721 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 = -2596.23715799 -2596.3102312 -2596.3102312 Force two-norm initial, final = 18.3445 5.92778e-07 Force max component initial, final = 17.1759 1.22604e-07 Final line search alpha, max atom move = 1 1.22604e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5895 | 1.5895 | 1.5895 | 0.0 | 74.33 Neigh | 0.29527 | 0.29527 | 0.29527 | 0.0 | 13.81 Comm | 0.085083 | 0.085083 | 0.085083 | 0.0 | 3.98 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.1676 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 184 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 : 529572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529572 -2595.4323 -2595.4323 6860.1548 -2529.2192 2320.3577 20789.326 -2595.4323 0 529600 -2595.4774 -2595.4774 -347.32342 -566.70581 -164.92427 -310.34017 -2595.4774 0 529700 -2595.4805 -2595.4805 -461.91081 -252.46255 -522.52809 -610.74179 -2595.4805 0 529800 -2595.4806 -2595.4806 -10.890548 -1.7852617 -15.313742 -15.57264 -2595.4806 0 529900 -2595.4806 -2595.4806 2.8364748 -1.0705485 6.0009688 3.579004 -2595.4806 0 530000 -2595.4806 -2595.4806 0.21013654 5.1239388 -4.0520247 -0.44150441 -2595.4806 0 530100 -2595.4806 -2595.4806 -0.001218943 0.017303251 -0.0086550364 -0.012305044 -2595.4806 0 530200 -2595.4806 -2595.4806 -0.00024950683 -0.00037172274 -0.00037394858 -2.849173e-06 -2595.4806 0 530288 -2595.4806 -2595.4806 4.9723353e-07 1.9631035e-06 1.467344e-06 -1.9387469e-06 -2595.4806 0 Loop time of 1.60493 on 1 procs for 716 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 = -2595.4322964 -2595.48062713 -2595.48062713 Force two-norm initial, final = 14.8515 6.1404e-09 Force max component initial, final = 13.917 1.42079e-09 Final line search alpha, max atom move = 1 1.42079e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 69.89 Neigh | 0.28388 | 0.28388 | 0.28388 | 0.0 | 17.69 Comm | 0.066123 | 0.066123 | 0.066123 | 0.0 | 4.12 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.05 Other | | 0.1322 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 183 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 : 530288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530288 -2594.8283 -2594.8283 5113.4352 -1976.2015 1698.7947 15617.712 -2594.8283 0 530300 -2594.8505 -2594.8505 -94.827352 -824.49006 314.98488 225.02313 -2594.8505 0 530400 -2594.8558 -2594.8558 352.7023 258.49307 559.63813 239.9757 -2594.8558 0 530500 -2594.8559 -2594.8559 -16.003851 -26.525677 -11.620533 -9.8653423 -2594.8559 0 530600 -2594.8559 -2594.8559 -2.1033432 -1.4646508 -0.31096675 -4.5344121 -2594.8559 0 530700 -2594.8559 -2594.8559 -2.0726316 -4.249897 -1.5338807 -0.43411698 -2594.8559 0 530800 -2594.8559 -2594.8559 0.34815031 0.77897924 0.36417387 -0.098702169 -2594.8559 0 530900 -2594.8559 -2594.8559 0.24263109 0.29275123 0.65641231 -0.22127027 -2594.8559 0 531000 -2594.8559 -2594.8559 -0.0092733596 0.036059507 -0.033811321 -0.030068265 -2594.8559 0 531100 -2594.8559 -2594.8559 -0.00016148088 9.1518794e-05 -0.00042433254 -0.00015162889 -2594.8559 0 531143 -2594.8559 -2594.8559 9.7639011e-08 1.3752119e-06 6.1657629e-07 -1.6988711e-06 -2594.8559 0 Loop time of 1.54453 on 1 procs for 855 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 = -2594.82834872 -2594.85590555 -2594.85590555 Force two-norm initial, final = 11.1551 1.70626e-09 Force max component initial, final = 10.4578 1.13757e-09 Final line search alpha, max atom move = 1 1.13757e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 74.05 Neigh | 0.20474 | 0.20474 | 0.20474 | 0.0 | 13.26 Comm | 0.057828 | 0.057828 | 0.057828 | 0.0 | 3.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.1372 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 163 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 : 531143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531143 -2594.4279 -2594.4279 3508.6082 -1435.8835 1194.3269 10767.381 -2594.4279 0 531200 -2594.4401 -2594.4401 84.070314 216.75496 -95.756615 131.2126 -2594.4401 0 531300 -2594.4404 -2594.4404 -0.54930562 2.5301723 5.4707202 -9.6488094 -2594.4404 0 531400 -2594.4404 -2594.4404 1.3316299 17.074986 6.5401278 -19.620224 -2594.4404 0 531500 -2594.4404 -2594.4404 3.1048446 1.9329899 5.8007113 1.5808325 -2594.4404 0 531515 -2594.4404 -2594.4404 0.051600701 0.22937885 0.007306581 -0.081883326 -2594.4404 0 Loop time of 0.953859 on 1 procs for 372 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 = -2594.42787242 -2594.44043686 -2594.44043686 Force two-norm initial, final = 7.67037 0.000201425 Force max component initial, final = 7.21143 0.000153651 Final line search alpha, max atom move = 1 0.000153651 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64392 | 0.64392 | 0.64392 | 0.0 | 67.51 Neigh | 0.20535 | 0.20535 | 0.20535 | 0.0 | 21.53 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 3.20 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.05 Other | | 0.07349 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 138 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 : 531515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531515 -2594.23 -2594.23 1739.2222 -449.15894 483.15023 5183.6755 -2594.23 0 531600 -2594.2331 -2594.2331 32.046182 23.891062 -75.032547 147.28003 -2594.2331 0 531700 -2594.2332 -2594.2332 -5.2825292 -3.9444967 2.2475078 -14.150599 -2594.2332 0 531800 -2594.2332 -2594.2332 -4.7344666 -2.019848 -12.670702 0.48714994 -2594.2332 0 531882 -2594.2332 -2594.2332 -0.31473929 -0.64117488 -0.21034285 -0.09270013 -2594.2332 0 Loop time of 1.01406 on 1 procs for 367 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 = -2594.23002164 -2594.23315488 -2594.23315488 Force two-norm initial, final = 3.68014 0.000504366 Force max component initial, final = 3.47225 0.000429521 Final line search alpha, max atom move = 1 0.000429521 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69806 | 0.69806 | 0.69806 | 0.0 | 68.84 Neigh | 0.1964 | 0.1964 | 0.1964 | 0.0 | 19.37 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 2.78 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.04 Other | | 0.09091 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531882 -2594.2329 -2594.2329 -146.82378 -119.73249 -175.42846 -145.3104 -2594.2329 0 531900 -2594.2329 -2594.2329 -0.24024133 24.807211 -4.5217605 -21.006174 -2594.2329 0 532000 -2594.2329 -2594.2329 0.073959676 0.083706015 0.17024117 -0.032068153 -2594.2329 0 532100 -2594.2329 -2594.2329 0.19441054 -0.035411557 0.3969379 0.22170529 -2594.2329 0 532102 -2594.2329 -2594.2329 0.26361943 0.26897459 0.22575103 0.29613267 -2594.2329 0 Loop time of 0.33137 on 1 procs for 220 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 = -2594.23287481 -2594.23287568 -2594.23287568 Force two-norm initial, final = 0.172603 0.000322585 Force max component initial, final = 0.117518 0.000198377 Final line search alpha, max atom move = 1 0.000198377 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27714 | 0.27714 | 0.27714 | 0.0 | 83.63 Neigh | 0.0061667 | 0.0061667 | 0.0061667 | 0.0 | 1.86 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 3.74 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.07 Other | | 0.03535 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 532102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532102 -2594.4375 -2594.4375 -1645.5794 728.42428 -623.42379 -5041.7386 -2594.4375 0 532200 -2594.4405 -2594.4405 -2.3795329 -37.621449 39.293742 -8.8108916 -2594.4405 0 532300 -2594.4405 -2594.4405 -6.8531454 -13.642518 -20.255042 13.338124 -2594.4405 0 532400 -2594.4405 -2594.4405 0.087229213 -6.4627252 1.7137061 5.0107068 -2594.4405 0 532500 -2594.4405 -2594.4405 0.12907769 0.042936687 0.13695215 0.20734423 -2594.4405 0 532532 -2594.4405 -2594.4405 -0.06083439 -0.28473843 -0.10646938 0.20870464 -2594.4405 0 Loop time of 0.877371 on 1 procs for 430 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 = -2594.43754343 -2594.44051102 -2594.44051102 Force two-norm initial, final = 3.60509 0.00025653 Force max component initial, final = 3.37741 0.000190728 Final line search alpha, max atom move = 1 0.000190728 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6303 | 0.6303 | 0.6303 | 0.0 | 71.84 Neigh | 0.13313 | 0.13313 | 0.13313 | 0.0 | 15.17 Comm | 0.031951 | 0.031951 | 0.031951 | 0.0 | 3.64 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.05 Other | | 0.0814 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532532 -2594.8441 -2594.8441 -3285.3038 1294.4757 -1073.6824 -10076.705 -2594.8441 0 532600 -2594.8557 -2594.8557 -139.03434 -301.88915 -314.74403 199.53017 -2594.8557 0 532700 -2594.8559 -2594.8559 -7.7097459 -0.77403193 -11.671769 -10.683437 -2594.8559 0 532800 -2594.8559 -2594.8559 1.6447774 14.937031 1.2044136 -11.207112 -2594.8559 0 532900 -2594.8559 -2594.8559 -4.2151747 -7.3547699 0.0046854389 -5.2954395 -2594.8559 0 532905 -2594.8559 -2594.8559 0.60053785 -0.086364595 0.68807242 1.1999057 -2594.8559 0 Loop time of 0.878497 on 1 procs for 373 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 = -2594.84406449 -2594.85593687 -2594.85593687 Force two-norm initial, final = 7.17285 0.00120345 Force max component initial, final = 6.74982 0.000803754 Final line search alpha, max atom move = 1 0.000803754 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61987 | 0.61987 | 0.61987 | 0.0 | 70.56 Neigh | 0.14887 | 0.14887 | 0.14887 | 0.0 | 16.95 Comm | 0.029328 | 0.029328 | 0.029328 | 0.0 | 3.34 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.05 Other | | 0.07991 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 124 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 : 532905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532905 -2595.4532 -2595.4532 -4711.3992 1786.2946 -1538.1194 -14382.373 -2595.4532 0 533000 -2595.4787 -2595.4787 -160.661 -113.1611 85.660828 -454.48273 -2595.4787 0 533100 -2595.479 -2595.479 -22.298549 -8.2964894 -13.238743 -45.360414 -2595.479 0 533200 -2595.479 -2595.479 6.0186195 -8.7325765 0.3697652 26.41867 -2595.479 0 533300 -2595.479 -2595.479 -0.91740892 -1.5673512 -1.813171 0.62829545 -2595.479 0 533400 -2595.479 -2595.479 -0.75299252 -3.4427888 -0.079145082 1.2629563 -2595.479 0 533500 -2595.479 -2595.479 0.11994981 0.11412519 0.13607265 0.10965159 -2595.479 0 533600 -2595.479 -2595.479 -0.00061000913 -0.00061262382 -0.00070215696 -0.00051524662 -2595.479 0 533700 -2595.479 -2595.479 -2.2292533e-06 -3.8102947e-06 -1.3968619e-06 -1.4806035e-06 -2595.479 0 533726 -2595.479 -2595.479 1.9397083e-07 2.1363166e-07 1.5382832e-06 -1.1700024e-06 -2595.479 0 Loop time of 2.09977 on 1 procs for 821 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 = -2595.4531827 -2595.47903177 -2595.47903177 Force two-norm initial, final = 10.264 1.32271e-09 Force max component initial, final = 9.63258 1.03007e-09 Final line search alpha, max atom move = 1 1.03007e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 70.51 Neigh | 0.29648 | 0.29648 | 0.29648 | 0.0 | 14.12 Comm | 0.077438 | 0.077438 | 0.077438 | 0.0 | 3.69 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.04 Other | | 0.2443 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 224 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 : 533726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533726 -2596.2627 -2596.2627 -6246.3355 2109.8279 -2092.2935 -18756.541 -2596.2627 0 533800 -2596.3064 -2596.3064 579.09661 -140.70187 948.10095 929.89074 -2596.3064 0 533900 -2596.3075 -2596.3075 -9.5789403 -12.491312 -6.7443809 -9.5011283 -2596.3075 0 534000 -2596.3075 -2596.3075 -3.1746544 -24.409356 -9.5213878 24.40678 -2596.3075 0 534100 -2596.3075 -2596.3075 10.469863 16.147933 -7.330863 22.592519 -2596.3075 0 534200 -2596.3075 -2596.3075 0.036254509 -0.14178474 0.11664538 0.13390288 -2596.3075 0 534300 -2596.3075 -2596.3075 -0.00067257516 -0.00092917009 0.0015331213 -0.0026216767 -2596.3075 0 534400 -2596.3075 -2596.3075 0.00015779444 -0.00053572687 0.0015450992 -0.00053598903 -2596.3075 0 534500 -2596.3075 -2596.3075 -3.4582527e-07 -1.0179778e-07 -2.5232411e-06 1.5875631e-06 -2596.3075 0 534511 -2596.3075 -2596.3075 1.8238868e-07 -4.2601923e-08 2.5199714e-08 5.6456826e-07 -2596.3075 0 Loop time of 1.83859 on 1 procs for 785 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 = -2596.26271263 -2596.30753798 -2596.30753798 Force two-norm initial, final = 13.3778 5.39314e-10 Force max component initial, final = 12.5596 3.78045e-10 Final line search alpha, max atom move = 1 3.78045e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2718 | 1.2718 | 1.2718 | 0.0 | 69.17 Neigh | 0.34307 | 0.34307 | 0.34307 | 0.0 | 18.66 Comm | 0.067969 | 0.067969 | 0.067969 | 0.0 | 3.70 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.05 Other | | 0.1547 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534511 -2597.2667 -2597.2667 -7341.6087 2817.6569 -2386.9395 -22455.544 -2597.2667 0 534600 -2597.3323 -2597.3323 -211.69161 135.07427 -123.41209 -646.73702 -2597.3323 0 534700 -2597.333 -2597.333 -38.938328 -26.120614 -14.285647 -76.408721 -2597.333 0 534800 -2597.333 -2597.333 28.260836 18.403745 4.976877 61.401885 -2597.333 0 534900 -2597.333 -2597.333 3.5896014 4.4039484 13.922614 -7.5577583 -2597.333 0 535000 -2597.333 -2597.333 -1.3891153 -0.53193959 -1.4276176 -2.2077886 -2597.333 0 535100 -2597.333 -2597.333 -0.45000761 -0.42977153 -0.0061624172 -0.91408887 -2597.333 0 535200 -2597.333 -2597.333 -0.00087784767 0.000108718 0.00065925293 -0.003401514 -2597.333 0 535300 -2597.333 -2597.333 -2.4474866e-05 1.0913301e-06 -7.0203236e-05 -4.3126925e-06 -2597.333 0 535348 -2597.333 -2597.333 -1.5802608e-07 -1.4671245e-07 -2.7064777e-07 -5.6718008e-08 -2597.333 0 Loop time of 2.18086 on 1 procs for 837 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 = -2597.26666409 -2597.33299256 -2597.33299256 Force two-norm initial, final = 16.0477 4.13326e-10 Force max component initial, final = 15.0324 1.81129e-10 Final line search alpha, max atom move = 1 1.81129e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6531 | 1.6531 | 1.6531 | 0.0 | 75.80 Neigh | 0.1954 | 0.1954 | 0.1954 | 0.0 | 8.96 Comm | 0.089072 | 0.089072 | 0.089072 | 0.0 | 4.08 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.04 Other | | 0.2422 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62676 ave 62676 max 62676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62676 Ave neighs/atom = 540.31 Neighbor list builds = 176 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 : 535348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535348 -2598.4427 -2598.4427 -8494.4961 3112.0731 -2884.0292 -25711.532 -2598.4427 0 535400 -2598.5282 -2598.5282 193.60691 1309.176 -69.806686 -658.54863 -2598.5282 0 535500 -2598.531 -2598.531 3.7942477 -15.352239 -19.254612 45.989593 -2598.531 0 535600 -2598.5311 -2598.5311 23.755992 -18.835312 42.969966 47.133322 -2598.5311 0 535700 -2598.5311 -2598.5311 -3.1782215 7.9697349 -8.2533295 -9.2510699 -2598.5311 0 535800 -2598.5311 -2598.5311 2.1651655 -0.0025307208 5.2249219 1.2731055 -2598.5311 0 535900 -2598.5311 -2598.5311 0.23819694 -0.94562154 1.0615397 0.59867263 -2598.5311 0 536000 -2598.5311 -2598.5311 -0.54309892 -0.92469349 0.29321108 -0.99781435 -2598.5311 0 536100 -2598.5311 -2598.5311 0.11114819 -0.41474492 0.55831068 0.1898788 -2598.5311 0 536200 -2598.5311 -2598.5311 0.040786107 0.054672628 0.048363903 0.01932179 -2598.5311 0 536300 -2598.5311 -2598.5311 0.00016166483 1.7032699e-05 0.00019753181 0.00027042997 -2598.5311 0 536365 -2598.5311 -2598.5311 -0.00012591635 -1.6845378e-05 7.5064578e-05 -0.00043596825 -2598.5311 0 Loop time of 4.12205 on 1 procs for 1017 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 = -2598.44270613 -2598.53106869 -2598.53106869 Force two-norm initial, final = 18.3787 2.9706e-07 Force max component initial, final = 17.2066 2.91768e-07 Final line search alpha, max atom move = 1 2.91768e-07 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9844 | 2.9844 | 2.9844 | 0.0 | 72.40 Neigh | 0.45793 | 0.45793 | 0.45793 | 0.0 | 11.11 Comm | 0.17295 | 0.17295 | 0.17295 | 0.0 | 4.20 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.03 Other | | 0.5051 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 200 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 : 536365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536365 -2599.7462 -2599.7462 -9393.2086 3247.496 -3386.5366 -28040.585 -2599.7462 0 536400 -2599.8451 -2599.8451 165.22378 -119.42551 918.28954 -303.19268 -2599.8451 0 536500 -2599.8513 -2599.8513 -186.96654 51.838924 -193.25279 -419.48577 -2599.8513 0 536600 -2599.8516 -2599.8516 -5.912765 -6.9278845 -5.4630253 -5.3473851 -2599.8516 0 536700 -2599.8517 -2599.8517 13.187043 -7.1424752 31.687923 15.015681 -2599.8517 0 536800 -2599.8517 -2599.8517 -0.63486582 -0.61768581 -1.6931937 0.40628201 -2599.8517 0 536900 -2599.8517 -2599.8517 -0.073413057 0.060659469 -0.16636489 -0.11453375 -2599.8517 0 536920 -2599.8517 -2599.8517 -0.0079629516 0.086663056 -0.045778869 -0.064773042 -2599.8517 0 Loop time of 2.37104 on 1 procs for 555 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 = -2599.74615022 -2599.85166326 -2599.85166326 Force two-norm initial, final = 20.0398 8.62331e-05 Force max component initial, final = 18.7584 5.79461e-05 Final line search alpha, max atom move = 1 5.79461e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 65.51 Neigh | 0.5436 | 0.5436 | 0.5436 | 0.0 | 22.93 Comm | 0.067359 | 0.067359 | 0.067359 | 0.0 | 2.84 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.03 Other | | 0.2058 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 196 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 : 536920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536920 -2601.0922 -2601.0922 -9347.0217 3406.5065 -3640.603 -27806.968 -2601.0922 0 537000 -2601.1975 -2601.1975 534.9623 533.52163 5.3550782 1066.0102 -2601.1975 0 537100 -2601.1993 -2601.1993 8.6147077 10.347263 31.055735 -15.558875 -2601.1993 0 537200 -2601.1993 -2601.1993 -7.5389633 24.380071 -18.172484 -28.824476 -2601.1993 0 537300 -2601.1993 -2601.1993 -4.7955079 0.22310612 -6.2771949 -8.3324349 -2601.1993 0 537400 -2601.1993 -2601.1993 0.35833801 -0.53844299 2.0914713 -0.4780143 -2601.1993 0 537500 -2601.1993 -2601.1993 -0.024369031 -0.1596137 0.0041052271 0.08240138 -2601.1993 0 537577 -2601.1993 -2601.1993 0.013408092 0.042373432 -0.0016095163 -0.00053964063 -2601.1993 0 Loop time of 2.28538 on 1 procs for 657 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 = -2601.09221573 -2601.1992852 -2601.1992852 Force two-norm initial, final = 19.9443 3.44239e-05 Force max component initial, final = 18.5948 2.83208e-05 Final line search alpha, max atom move = 1 2.83208e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6261 | 1.6261 | 1.6261 | 0.0 | 71.15 Neigh | 0.37905 | 0.37905 | 0.37905 | 0.0 | 16.59 Comm | 0.079971 | 0.079971 | 0.079971 | 0.0 | 3.50 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.04 Other | | 0.1992 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 204 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 : 537577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537577 -2602.3293 -2602.3293 -8478.8427 3284.4532 -3752.2614 -24968.72 -2602.3293 0 537600 -2602.406 -2602.406 -780.25501 -912.4867 -930.25344 -498.02488 -2602.406 0 537700 -2602.4166 -2602.4166 -27.127019 -65.523292 -25.784488 9.9267223 -2602.4166 0 537800 -2602.4167 -2602.4167 16.031062 -26.393174 3.6987058 70.787654 -2602.4167 0 537900 -2602.4167 -2602.4167 8.4885189 0.68634738 6.4278898 18.35132 -2602.4167 0 538000 -2602.4167 -2602.4167 5.641182 12.335245 7.4934993 -2.9051986 -2602.4167 0 538100 -2602.4167 -2602.4167 10.621681 5.8563681 17.095542 8.9131335 -2602.4167 0 538200 -2602.4167 -2602.4167 0.0088546444 -0.039195542 0.0037404468 0.062019028 -2602.4167 0 538300 -2602.4167 -2602.4167 0.0012930191 -0.001182683 -0.0027073714 0.0077691119 -2602.4167 0 538368 -2602.4167 -2602.4167 -4.9886956e-06 -5.688179e-06 -4.0821931e-06 -5.1957148e-06 -2602.4167 0 Loop time of 2.47954 on 1 procs for 791 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 = -2602.32932945 -2602.41669256 -2602.41669256 Force two-norm initial, final = 17.9811 1.25163e-08 Force max component initial, final = 16.6905 3.80042e-09 Final line search alpha, max atom move = 1 3.80042e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7537 | 1.7537 | 1.7537 | 0.0 | 70.73 Neigh | 0.45136 | 0.45136 | 0.45136 | 0.0 | 18.20 Comm | 0.082932 | 0.082932 | 0.082932 | 0.0 | 3.34 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.04 Other | | 0.1904 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 238 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 : 538368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538368 -2603.2466 -2603.2466 -6164.6292 2947.4465 -3364.338 -18076.996 -2603.2466 0 538400 -2603.2892 -2603.2892 307.65982 -1090.0952 -1395.1551 3408.2298 -2603.2892 0 538500 -2603.292 -2603.292 -60.00224 -101.28126 53.33818 -132.06364 -2603.292 0 538600 -2603.292 -2603.292 -55.638495 -51.257078 -85.267409 -30.390999 -2603.292 0 538700 -2603.292 -2603.292 -2.5792271 -4.6895334 -0.95501391 -2.093134 -2603.292 0 538800 -2603.292 -2603.292 -6.8521813 -12.248425 -3.4813891 -4.8267299 -2603.292 0 538900 -2603.292 -2603.292 -1.1974605 -0.18351772 -1.3303795 -2.0784843 -2603.292 0 539000 -2603.292 -2603.292 -0.14830008 -0.23297303 -0.11705439 -0.094872812 -2603.292 0 539091 -2603.292 -2603.292 0.0015646723 0.0018255108 0.00074677285 0.0021217332 -2603.292 0 Loop time of 2.48192 on 1 procs for 723 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 = -2603.24656636 -2603.292038 -2603.292038 Force two-norm initial, final = 13.1483 1.94674e-06 Force max component initial, final = 12.0796 1.41789e-06 Final line search alpha, max atom move = 1 1.41789e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7584 | 1.7584 | 1.7584 | 0.0 | 70.85 Neigh | 0.45026 | 0.45026 | 0.45026 | 0.0 | 18.14 Comm | 0.081193 | 0.081193 | 0.081193 | 0.0 | 3.27 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.191 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 175 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 : 539091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539091 -2603.6009 -2603.6009 -2162.2611 2566.09 -2431.1285 -6621.7447 -2603.6009 0 539100 -2603.6053 -2603.6053 -308.49799 -1287.3045 2394.9434 -2033.1328 -2603.6053 0 539200 -2603.6071 -2603.6071 119.65776 451.59623 20.019336 -112.64228 -2603.6071 0 539300 -2603.6071 -2603.6071 -20.696346 -20.14014 -32.712573 -9.2363258 -2603.6071 0 539400 -2603.6071 -2603.6071 -0.44362272 -0.57935703 -0.79709849 0.045587368 -2603.6071 0 539500 -2603.6071 -2603.6071 0.31858397 -0.28050875 0.56435339 0.67190728 -2603.6071 0 539600 -2603.6071 -2603.6071 0.010367534 -0.029036516 -0.086473598 0.14661272 -2603.6071 0 539700 -2603.6071 -2603.6071 0.11337076 0.14372356 0.09883167 0.097557061 -2603.6071 0 539800 -2603.6071 -2603.6071 0.0055680605 0.021381868 -0.008096156 0.0034184697 -2603.6071 0 539900 -2603.6071 -2603.6071 -2.860545e-05 0.00010197847 0.00016682375 -0.00035461857 -2603.6071 0 540000 -2603.6071 -2603.6071 -1.7756624e-06 1.5990566e-06 8.0966933e-06 -1.5022737e-05 -2603.6071 0 540100 -2603.6071 -2603.6071 -1.4615499e-07 -2.2290128e-07 -5.7890045e-08 -1.5767364e-07 -2603.6071 0 540109 -2603.6071 -2603.6071 1.3635433e-07 1.544224e-07 1.3426783e-07 1.2037276e-07 -2603.6071 0 Loop time of 2.02581 on 1 procs for 1018 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 = -2603.60091847 -2603.60713809 -2603.60713809 Force two-norm initial, final = 5.26248 1.89795e-10 Force max component initial, final = 4.42383 1.03148e-10 Final line search alpha, max atom move = 1 1.03148e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5414 | 1.5414 | 1.5414 | 0.0 | 76.09 Neigh | 0.16691 | 0.16691 | 0.16691 | 0.0 | 8.24 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 5.40 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.05 Other | | 0.2068 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 158 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 : 540109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540109 -2603.2387 -2603.2387 2738.7291 1647.4669 -1142.0504 7710.7707 -2603.2387 0 540200 -2603.2463 -2603.2463 -52.160909 -319.59574 164.35024 -1.2372191 -2603.2463 0 540300 -2603.2463 -2603.2463 71.164382 118.0934 -6.4986525 101.8984 -2603.2463 0 540400 -2603.2463 -2603.2463 -0.85834863 -0.70922285 -0.24785443 -1.6179686 -2603.2463 0 540500 -2603.2463 -2603.2463 -0.0018588238 -1.8419238 -0.60437388 2.4407212 -2603.2463 0 540600 -2603.2463 -2603.2463 0.5962094 0.43631843 0.37683293 0.97547684 -2603.2463 0 540700 -2603.2463 -2603.2463 0.063012511 0.081189926 0.0634378 0.044409807 -2603.2463 0 540799 -2603.2463 -2603.2463 0.00032275872 -0.0018479157 -0.00092096506 0.0037371569 -2603.2463 0 Loop time of 2.1189 on 1 procs for 690 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 = -2603.23873821 -2603.24633886 -2603.24633886 Force two-norm initial, final = 5.62621 2.96877e-06 Force max component initial, final = 5.15098 2.49646e-06 Final line search alpha, max atom move = 1 2.49646e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5679 | 1.5679 | 1.5679 | 0.0 | 74.00 Neigh | 0.28658 | 0.28658 | 0.28658 | 0.0 | 13.52 Comm | 0.049795 | 0.049795 | 0.049795 | 0.0 | 2.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.04 Other | | 0.2136 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 121 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 : 540799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540799 -2602.2127 -2602.2127 7674.0899 685.53521 256.91668 22079.818 -2602.2127 0 540800 -2602.2158 -2602.2158 -5296.6196 -5969.2066 -5863.6512 -4057.0008 -2602.2158 0 540900 -2602.2712 -2602.2712 129.31855 146.44308 -1.2457731 242.75834 -2602.2712 0 541000 -2602.2717 -2602.2717 268.50325 132.86861 438.11848 234.52266 -2602.2717 0 541100 -2602.2717 -2602.2717 -13.056834 -34.495316 17.583181 -22.258367 -2602.2717 0 541200 -2602.2717 -2602.2717 -1.9105234 -3.4014884 -4.4750793 2.1449975 -2602.2717 0 541300 -2602.2717 -2602.2717 1.1738622 1.3934519 1.943613 0.18452185 -2602.2717 0 541400 -2602.2717 -2602.2717 1.3019515 1.1902887 0.9979264 1.7176394 -2602.2717 0 541500 -2602.2717 -2602.2717 0.45434431 0.6276672 0.26844724 0.46691847 -2602.2717 0 541600 -2602.2717 -2602.2717 0.11575157 0.052987622 0.20018836 0.094078726 -2602.2717 0 541700 -2602.2717 -2602.2717 0.040882083 0.069665134 0.057038971 -0.0040578555 -2602.2717 0 541800 -2602.2717 -2602.2717 0.0024564099 0.0031561169 -0.0024313479 0.0066444607 -2602.2717 0 541822 -2602.2717 -2602.2717 0.00069311712 0.0024682583 0.0024077285 -0.0027966355 -2602.2717 0 Loop time of 1.93102 on 1 procs for 1023 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 = -2602.21271202 -2602.27168498 -2602.27168498 Force two-norm initial, final = 15.6512 3.22704e-06 Force max component initial, final = 14.7512 1.86828e-06 Final line search alpha, max atom move = 1 1.86828e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 76.29 Neigh | 0.21028 | 0.21028 | 0.21028 | 0.0 | 10.89 Comm | 0.074724 | 0.074724 | 0.074724 | 0.0 | 3.87 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.06 Other | | 0.1715 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 172 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 : 541822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541822 -2600.7606 -2600.7606 11171.18 -762.91964 1339.1395 32937.32 -2600.7606 0 541900 -2600.8838 -2600.8838 124.37263 407.1127 -295.4011 261.40629 -2600.8838 0 542000 -2600.8847 -2600.8847 -4.8059073 -13.537164 -12.200625 11.320067 -2600.8847 0 542100 -2600.8848 -2600.8848 -4.1981167 -5.4333103 -5.4962827 -1.6647572 -2600.8848 0 542200 -2600.8848 -2600.8848 0.90346446 1.3049205 0.4621665 0.94330637 -2600.8848 0 542300 -2600.8848 -2600.8848 -0.074504928 0.031774534 0.3182456 -0.57353491 -2600.8848 0 542400 -2600.8848 -2600.8848 -0.058735714 -0.0014005181 -0.12641647 -0.048390158 -2600.8848 0 542500 -2600.8848 -2600.8848 -0.0023659761 -0.024605523 0.0080470136 0.0094605812 -2600.8848 0 542600 -2600.8848 -2600.8848 1.1585699e-06 -3.5882463e-06 3.8005532e-06 3.2634029e-06 -2600.8848 0 542672 -2600.8848 -2600.8848 -1.8967923e-07 1.1094512e-07 5.4330361e-08 -7.3431317e-07 -2600.8848 0 Loop time of 2.73445 on 1 procs for 850 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 = -2600.76057397 -2600.88479388 -2600.88479388 Force two-norm initial, final = 23.3373 5.41965e-10 Force max component initial, final = 22.0107 4.90673e-10 Final line search alpha, max atom move = 1 4.90673e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1182 | 2.1182 | 2.1182 | 0.0 | 77.47 Neigh | 0.26218 | 0.26218 | 0.26218 | 0.0 | 9.59 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 4.46 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.04 Other | | 0.2306 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 146 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 : 542672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542672 -2599.1488 -2599.1488 13036.944 -1459.1273 1956.8735 38613.086 -2599.1488 0 542700 -2599.3019 -2599.3019 -4824.5277 -5793.8165 -4672.0447 -4007.7219 -2599.3019 0 542800 -2599.3137 -2599.3137 42.474429 22.728824 60.984208 43.710256 -2599.3137 0 542900 -2599.3138 -2599.3138 -90.805156 326.55515 -294.87466 -304.09596 -2599.3138 0 543000 -2599.3138 -2599.3138 2.4165811 1.0536407 0.96135274 5.23475 -2599.3138 0 543100 -2599.3138 -2599.3138 -0.74038511 -0.78389279 2.2653558 -3.7026183 -2599.3138 0 543200 -2599.3138 -2599.3138 0.44686884 -0.10309564 0.97118774 0.47251443 -2599.3138 0 543300 -2599.3138 -2599.3138 0.4618621 0.96176017 -0.2405311 0.66435723 -2599.3138 0 543400 -2599.3138 -2599.3138 -0.0066252836 0.41859793 0.13390889 -0.57238267 -2599.3138 0 543500 -2599.3138 -2599.3138 0.0012383078 0.0098089538 0.011053557 -0.017147587 -2599.3138 0 543600 -2599.3138 -2599.3138 -0.0054580624 -0.0046748676 -0.0029485071 -0.0087508126 -2599.3138 0 543700 -2599.3138 -2599.3138 5.3740944e-05 0.00023273233 0.00021526521 -0.0002867747 -2599.3138 0 543800 -2599.3138 -2599.3138 -1.7462016e-06 -8.6105666e-06 -4.923316e-07 3.8642933e-06 -2599.3138 0 543874 -2599.3138 -2599.3138 2.5576034e-07 1.4455083e-07 3.6274207e-07 2.5998811e-07 -2599.3138 0 Loop time of 3.18386 on 1 procs for 1202 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 = -2599.14880068 -2599.31377181 -2599.31377181 Force two-norm initial, final = 27.3619 3.16182e-10 Force max component initial, final = 25.8134 2.42593e-10 Final line search alpha, max atom move = 1 2.42593e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4363 | 2.4363 | 2.4363 | 0.0 | 76.52 Neigh | 0.32552 | 0.32552 | 0.32552 | 0.0 | 10.22 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 3.17 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.04 Other | | 0.3195 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 196 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 : 543874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543874 -2597.5656 -2597.5656 13140.137 -2349.6295 2157.5314 39612.509 -2597.5656 0 543900 -2597.7206 -2597.7206 672.23365 -57.193194 1569.1902 504.70396 -2597.7206 0 544000 -2597.7353 -2597.7353 -65.727027 11.485144 -215.36559 6.6993645 -2597.7353 0 544100 -2597.7362 -2597.7362 -12.716481 12.352853 -9.7934073 -40.708888 -2597.7362 0 544200 -2597.7362 -2597.7362 32.238474 45.124068 58.10822 -6.5168661 -2597.7362 0 544300 -2597.7362 -2597.7362 0.64910067 -0.56598555 3.073785 -0.56049743 -2597.7362 0 544400 -2597.7362 -2597.7362 -1.210656 -2.6274935 -0.26420265 -0.74027172 -2597.7362 0 544403 -2597.7362 -2597.7362 -0.29883023 -0.30006413 -0.51669702 -0.079729558 -2597.7362 0 Loop time of 1.42323 on 1 procs for 529 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 = -2597.56558464 -2597.73620875 -2597.73620875 Force two-norm initial, final = 28.0864 0.000546323 Force max component initial, final = 26.4935 0.000345716 Final line search alpha, max atom move = 1 0.000345716 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85712 | 0.85712 | 0.85712 | 0.0 | 60.22 Neigh | 0.40632 | 0.40632 | 0.40632 | 0.0 | 28.55 Comm | 0.059024 | 0.059024 | 0.059024 | 0.0 | 4.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.04 Other | | 0.1 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 229 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 : 544403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544403 -2597.0466 -2597.0466 5267.9615 1184.8103 -1358.0087 15977.083 -2597.0466 0 544500 -2597.0759 -2597.0759 112.01568 -175.75821 92.49855 419.3067 -2597.0759 0 544600 -2597.076 -2597.076 3.4543407 -23.875356 -17.851952 52.09033 -2597.076 0 544700 -2597.076 -2597.076 -14.538434 -14.531605 -59.067154 29.983456 -2597.076 0 544800 -2597.076 -2597.076 0.26412762 -0.44676607 1.4222215 -0.1830726 -2597.076 0 544900 -2597.076 -2597.076 -1.2319218 -1.6849259 -2.3764475 0.365608 -2597.076 0 545000 -2597.076 -2597.076 -9.5534888e-05 0.12026862 0.055000668 -0.17555589 -2597.076 0 545100 -2597.076 -2597.076 -0.057039648 -0.20742245 -0.16003227 0.19633578 -2597.076 0 545200 -2597.076 -2597.076 -0.001554685 -0.0012401097 -0.00077923752 -0.0026447076 -2597.076 0 545269 -2597.076 -2597.076 7.466305e-06 1.5717423e-05 9.4436128e-06 -2.7621213e-06 -2597.076 0 Loop time of 2.71531 on 1 procs for 866 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 = -2597.04658326 -2597.07599262 -2597.07599262 Force two-norm initial, final = 11.3497 1.31478e-08 Force max component initial, final = 10.6908 1.05191e-08 Final line search alpha, max atom move = 1 1.05191e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0314 | 2.0314 | 2.0314 | 0.0 | 74.81 Neigh | 0.24244 | 0.24244 | 0.24244 | 0.0 | 8.93 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 3.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.04 Other | | 0.3386 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 158 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 : 545269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545269 -2595.4316 -2595.4316 12630.702 -2546.6916 1657.3188 38781.479 -2595.4316 0 545300 -2595.5782 -2595.5782 412.13345 -4863.3896 4998.395 1101.395 -2595.5782 0 545400 -2595.5899 -2595.5899 388.44966 522.07612 -139.66959 782.94244 -2595.5899 0 545500 -2595.5904 -2595.5904 -24.157383 -88.443643 13.682444 2.2890504 -2595.5904 0 545600 -2595.5904 -2595.5904 1.9504063 -0.87810086 2.0035574 4.7257624 -2595.5904 0 545700 -2595.5904 -2595.5904 -0.6502147 -0.19002652 -1.3987776 -0.36183994 -2595.5904 0 545800 -2595.5904 -2595.5904 -0.32792684 -0.61365325 -0.13792163 -0.23220563 -2595.5904 0 545900 -2595.5904 -2595.5904 0.12338283 0.1047999 -0.016170399 0.28151898 -2595.5904 0 545968 -2595.5904 -2595.5904 0.093771342 0.039898555 0.13335024 0.10806523 -2595.5904 0 Loop time of 2.22534 on 1 procs for 699 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 = -2595.43163423 -2595.5903625 -2595.5903625 Force two-norm initial, final = 27.4395 0.000128315 Force max component initial, final = 25.9552 8.9285e-05 Final line search alpha, max atom move = 1 8.9285e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5325 | 1.5325 | 1.5325 | 0.0 | 68.87 Neigh | 0.34488 | 0.34488 | 0.34488 | 0.0 | 15.50 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 4.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.04 Other | | 0.2458 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 171 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 : 545968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545968 -2594.1675 -2594.1675 10985.8 -2654.951 1482.7937 34129.557 -2594.1675 0 546000 -2594.2856 -2594.2856 680.66386 1166.8667 282.50481 592.62012 -2594.2856 0 546100 -2594.292 -2594.292 343.38358 818.34663 1056.7702 -844.96606 -2594.292 0 546200 -2594.2922 -2594.2922 -26.70207 -3.7560988 -39.52591 -36.824202 -2594.2922 0 546300 -2594.2922 -2594.2922 12.329542 -8.8050713 24.430472 21.363225 -2594.2922 0 546400 -2594.2922 -2594.2922 -2.7423364 0.3857024 -6.7644694 -1.8482422 -2594.2922 0 546500 -2594.2922 -2594.2922 -0.15365373 -0.3362078 0.27594131 -0.40069471 -2594.2922 0 546509 -2594.2922 -2594.2922 0.00028031357 0.02019348 0.00089445921 -0.020246998 -2594.2922 0 Loop time of 1.69668 on 1 procs for 541 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 = -2594.16751464 -2594.29219152 -2594.29219152 Force two-norm initial, final = 24.1663 3.46106e-05 Force max component initial, final = 22.8528 1.35569e-05 Final line search alpha, max atom move = 1 1.35569e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 67.97 Neigh | 0.25817 | 0.25817 | 0.25817 | 0.0 | 15.22 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 6.40 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.04 Other | | 0.1759 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 191 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 : 546509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546509 -2593.108 -2593.108 9246.4372 -2569.3546 1384.8661 28923.8 -2593.108 0 546600 -2593.1965 -2593.1965 -710.76003 -57.755184 -873.81624 -1200.7087 -2593.1965 0 546700 -2593.1981 -2593.1981 -2.5135344 -47.925343 24.892528 15.492212 -2593.1981 0 546800 -2593.1982 -2593.1982 -33.464071 -49.564248 -17.328913 -33.499053 -2593.1982 0 546900 -2593.1982 -2593.1982 6.9173032 -3.9654511 25.559852 -0.84249114 -2593.1982 0 546966 -2593.1982 -2593.1982 -1.1083105 -0.43409747 -2.9627154 0.071881391 -2593.1982 0 Loop time of 1.74979 on 1 procs for 457 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 = -2593.10799082 -2593.19815811 -2593.19815811 Force two-norm initial, final = 20.4943 0.00210463 Force max component initial, final = 19.3754 0.00198531 Final line search alpha, max atom move = 1 0.00198531 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 60.87 Neigh | 0.50201 | 0.50201 | 0.50201 | 0.0 | 28.69 Comm | 0.058583 | 0.058583 | 0.058583 | 0.0 | 3.35 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.03 Other | | 0.1234 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 192 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 : 546966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546966 -2592.251 -2592.251 7524.8995 -2165.7792 1080.4964 23659.981 -2592.251 0 547000 -2592.3084 -2592.3084 -942.02578 602.89623 -7700.8326 4271.859 -2592.3084 0 547100 -2592.3116 -2592.3116 -176.90792 -113.03519 -198.1553 -219.53327 -2592.3116 0 547200 -2592.3116 -2592.3116 25.699989 66.276564 -17.127344 27.950746 -2592.3116 0 547300 -2592.3116 -2592.3116 -3.8034601 -5.9797023 -9.9212568 4.4905787 -2592.3116 0 547400 -2592.3116 -2592.3116 1.6323002 1.4952016 1.7904192 1.6112798 -2592.3116 0 547500 -2592.3116 -2592.3116 5.6361894 2.7268342 11.489597 2.6921372 -2592.3116 0 547596 -2592.3116 -2592.3116 -0.11377674 -0.47871781 0.041913009 0.095474596 -2592.3116 0 Loop time of 1.35551 on 1 procs for 630 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 = -2592.25098676 -2592.3116248 -2592.3116248 Force two-norm initial, final = 16.751 0.000423586 Force max component initial, final = 15.8552 0.000320914 Final line search alpha, max atom move = 1 0.000320914 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94786 | 0.94786 | 0.94786 | 0.0 | 69.93 Neigh | 0.24468 | 0.24468 | 0.24468 | 0.0 | 18.05 Comm | 0.047199 | 0.047199 | 0.047199 | 0.0 | 3.48 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.05 Other | | 0.1149 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 183 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 : 547596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547596 -2591.593 -2591.593 5792.2909 -1682.5943 843.14133 18216.326 -2591.593 0 547600 -2591.6075 -2591.6075 -18704.032 -26457.395 -27030.671 -2624.0306 -2591.6075 0 547700 -2591.6293 -2591.6293 -359.70156 357.3344 -384.78744 -1051.6516 -2591.6293 0 547800 -2591.6294 -2591.6294 -6.5320273 -11.839994 -6.0329626 -1.7231248 -2591.6294 0 547900 -2591.6294 -2591.6294 0.76853215 -8.1222082 6.6375203 3.7902844 -2591.6294 0 548000 -2591.6294 -2591.6294 -2.6650685 -6.5728445 -0.63076805 -0.79159307 -2591.6294 0 548100 -2591.6294 -2591.6294 -0.11470497 0.048230927 -0.0067037878 -0.38564206 -2591.6294 0 548200 -2591.6294 -2591.6294 0.032669545 0.016055614 0.030935892 0.051017131 -2591.6294 0 548300 -2591.6294 -2591.6294 0.00027694541 -0.020786435 0.030379813 -0.0087625421 -2591.6294 0 548400 -2591.6294 -2591.6294 2.4304077e-06 -5.0596633e-07 1.6395893e-05 -8.5987035e-06 -2591.6294 0 548470 -2591.6294 -2591.6294 -1.6239222e-07 -2.0786563e-07 3.2346314e-08 -3.1165736e-07 -2591.6294 0 Loop time of 1.73765 on 1 procs for 874 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 = -2591.5930445 -2591.6293677 -2591.6293677 Force two-norm initial, final = 12.8927 3.41836e-10 Force max component initial, final = 12.2111 2.08916e-10 Final line search alpha, max atom move = 1 2.08916e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3287 | 1.3287 | 1.3287 | 0.0 | 76.46 Neigh | 0.15908 | 0.15908 | 0.15908 | 0.0 | 9.15 Comm | 0.073103 | 0.073103 | 0.073103 | 0.0 | 4.21 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.05 Other | | 0.1756 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 143 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 : 548470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548470 -2591.1288 -2591.1288 3919.36 -1554.1878 527.77608 12784.492 -2591.1288 0 548500 -2591.1454 -2591.1454 1412.2671 1747.2859 1098.1602 1391.3551 -2591.1454 0 548600 -2591.147 -2591.147 -31.038753 -141.15256 23.499816 24.536486 -2591.147 0 548700 -2591.147 -2591.147 -3.8754444 -9.276932 6.3844055 -8.7338067 -2591.147 0 548800 -2591.147 -2591.147 0.079964904 -0.89818902 0.03404427 1.1040395 -2591.147 0 548852 -2591.147 -2591.147 -0.012420773 0.29015193 -0.10548517 -0.22192907 -2591.147 0 Loop time of 0.829568 on 1 procs for 382 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 = -2591.12883388 -2591.14704042 -2591.14704042 Force two-norm initial, final = 9.07114 0.000469816 Force max component initial, final = 8.57203 0.000194585 Final line search alpha, max atom move = 1 0.000194585 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6066 | 0.6066 | 0.6066 | 0.0 | 73.12 Neigh | 0.11256 | 0.11256 | 0.11256 | 0.0 | 13.57 Comm | 0.046532 | 0.046532 | 0.046532 | 0.0 | 5.61 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.06338 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548852 -2590.8529 -2590.8529 2547.5703 -560.03449 413.72821 7789.0172 -2590.8529 0 548900 -2590.8593 -2590.8593 54.597864 145.20076 152.00369 -133.41086 -2590.8593 0 549000 -2590.8596 -2590.8596 24.471674 87.473505 -68.176878 54.118396 -2590.8596 0 549100 -2590.8596 -2590.8596 -3.3124642 1.8086309 -5.1717848 -6.5742386 -2590.8596 0 549200 -2590.8596 -2590.8596 -0.92253166 -0.015560578 -2.7224568 -0.029577568 -2590.8596 0 549300 -2590.8596 -2590.8596 -0.59556131 0.95995734 -1.4179856 -1.3286557 -2590.8596 0 549400 -2590.8596 -2590.8596 0.13360003 0.076243599 0.19057948 0.133977 -2590.8596 0 549500 -2590.8596 -2590.8596 -0.062024707 0.053713915 -0.26554786 0.025759822 -2590.8596 0 549600 -2590.8596 -2590.8596 -0.00097935186 -0.0020743635 0.00057477534 -0.0014384674 -2590.8596 0 549700 -2590.8596 -2590.8596 -3.8171113e-07 -2.4075173e-06 8.946372e-06 -7.683988e-06 -2590.8596 0 549770 -2590.8596 -2590.8596 -6.2687788e-07 -4.9173898e-07 -8.9242428e-07 -4.964704e-07 -2590.8596 0 Loop time of 1.7339 on 1 procs for 918 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 = -2590.85294399 -2590.85959876 -2590.85959876 Force two-norm initial, final = 5.49322 8.83551e-10 Force max component initial, final = 5.22345 5.98536e-10 Final line search alpha, max atom move = 1 5.98536e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3085 | 1.3085 | 1.3085 | 0.0 | 75.47 Neigh | 0.18744 | 0.18744 | 0.18744 | 0.0 | 10.81 Comm | 0.072194 | 0.072194 | 0.072194 | 0.0 | 4.16 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.06 Other | | 0.1645 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 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 : 549770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549770 -2590.7638 -2590.7638 723.6183 -291.60673 89.279214 2373.1824 -2590.7638 0 549800 -2590.7645 -2590.7645 -240.98813 -379.04102 -129.25592 -214.66744 -2590.7645 0 549900 -2590.7645 -2590.7645 -4.0756818 0.15734637 7.6667703 -20.051162 -2590.7645 0 550000 -2590.7645 -2590.7645 -1.6666087 -1.6154806 -1.214177 -2.1701685 -2590.7645 0 550100 -2590.7645 -2590.7645 0.21245647 0.4632267 -0.71528488 0.88942758 -2590.7645 0 550200 -2590.7645 -2590.7645 -0.23014313 -0.22506759 -0.18427998 -0.28108181 -2590.7645 0 550300 -2590.7645 -2590.7645 -0.1402124 -0.14913078 -0.061601684 -0.20990473 -2590.7645 0 550367 -2590.7645 -2590.7645 0.1233489 0.2753364 0.055574015 0.039136271 -2590.7645 0 Loop time of 1.1687 on 1 procs for 597 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 = -2590.76381388 -2590.76451098 -2590.76451098 Force two-norm initial, final = 1.69139 0.000285258 Force max component initial, final = 1.59167 0.000184673 Final line search alpha, max atom move = 1 0.000184673 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8694 | 0.8694 | 0.8694 | 0.0 | 74.39 Neigh | 0.1202 | 0.1202 | 0.1202 | 0.0 | 10.28 Comm | 0.055198 | 0.055198 | 0.055198 | 0.0 | 4.72 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.06 Other | | 0.1231 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 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 : 550367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550367 -2590.8598 -2590.8598 -738.30981 306.96706 -111.79358 -2410.1029 -2590.8598 0 550400 -2590.8604 -2590.8604 -36.112236 10.25652 -160.40365 41.810419 -2590.8604 0 550500 -2590.8605 -2590.8605 24.959984 18.688375 11.370221 44.821355 -2590.8605 0 550600 -2590.8605 -2590.8605 -1.0062652 1.4162829 -5.1135007 0.67842216 -2590.8605 0 550700 -2590.8605 -2590.8605 0.23799784 0.24606087 0.34142471 0.12650793 -2590.8605 0 550800 -2590.8605 -2590.8605 0.13526612 0.092443411 0.080078615 0.23327632 -2590.8605 0 550900 -2590.8605 -2590.8605 8.3692839e-05 0.001110425 -0.0029972133 0.0021378668 -2590.8605 0 551000 -2590.8605 -2590.8605 3.9565837e-07 -1.0605763e-06 2.6104871e-06 -3.6293575e-07 -2590.8605 0 551100 -2590.8605 -2590.8605 7.820178e-07 1.0615895e-06 8.9876486e-07 3.8569902e-07 -2590.8605 0 551156 -2590.8605 -2590.8605 -2.1078412e-08 -2.4402079e-07 -1.3239752e-07 3.1318308e-07 -2590.8605 0 Loop time of 1.58688 on 1 procs for 789 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 = -2590.85979426 -2590.86048141 -2590.86048141 Force two-norm initial, final = 1.71196 3.11917e-10 Force max component initial, final = 1.61649 2.10056e-10 Final line search alpha, max atom move = 1 2.10056e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 79.47 Neigh | 0.1109 | 0.1109 | 0.1109 | 0.0 | 6.99 Comm | 0.063485 | 0.063485 | 0.063485 | 0.0 | 4.00 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.1504 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62635 ave 62635 max 62635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62635 Ave neighs/atom = 539.957 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551156 -2591.142 -2591.142 -2226.3761 807.81235 -259.86085 -7227.0799 -2591.142 0 551200 -2591.1479 -2591.1479 -81.421656 -168.45577 320.2922 -396.1014 -2591.1479 0 551300 -2591.1482 -2591.1482 -40.621697 -115.48737 -95.933146 89.555426 -2591.1482 0 551400 -2591.1482 -2591.1482 -5.6601979 -3.909194 -11.021277 -2.0501222 -2591.1482 0 551500 -2591.1482 -2591.1482 0.17903071 1.0948056 0.70094975 -1.2586633 -2591.1482 0 551600 -2591.1482 -2591.1482 0.0027969258 0.017988344 -0.0063610227 -0.0032365433 -2591.1482 0 551617 -2591.1482 -2591.1482 -0.0020609942 -0.00050064559 -0.007305682 0.0016233448 -2591.1482 0 Loop time of 1.29709 on 1 procs for 461 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 = -2591.14197948 -2591.14821884 -2591.14821884 Force two-norm initial, final = 5.12023 7.11446e-06 Force max component initial, final = 4.84714 4.89939e-06 Final line search alpha, max atom move = 1 4.89939e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89627 | 0.89627 | 0.89627 | 0.0 | 69.10 Neigh | 0.20189 | 0.20189 | 0.20189 | 0.0 | 15.56 Comm | 0.055101 | 0.055101 | 0.055101 | 0.0 | 4.25 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.04 Other | | 0.1431 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 138 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 : 551617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551617 -2591.6129 -2591.6129 -3715.7921 1311.1895 -501.65617 -11956.91 -2591.6129 0 551700 -2591.6298 -2591.6298 22.300543 -422.69468 -184.84675 674.44306 -2591.6298 0 551800 -2591.6302 -2591.6302 26.461427 16.907516 42.896376 19.580389 -2591.6302 0 551900 -2591.6302 -2591.6302 6.3589178 6.4554206 9.443235 3.1780978 -2591.6302 0 552000 -2591.6302 -2591.6302 -6.2383469 -10.709774 -0.56022659 -7.4450404 -2591.6302 0 552100 -2591.6302 -2591.6302 0.40979978 1.6554577 0.32215007 -0.74820846 -2591.6302 0 552200 -2591.6302 -2591.6302 -0.17439772 1.1070377 -0.43158742 -1.1986434 -2591.6302 0 552300 -2591.6302 -2591.6302 -0.48962486 -0.43391097 -0.57631119 -0.45865241 -2591.6302 0 552400 -2591.6302 -2591.6302 -0.0088832781 -0.03595507 0.017637269 -0.0083320339 -2591.6302 0 552413 -2591.6302 -2591.6302 0.013221411 -0.012744834 0.0086443251 0.043764743 -2591.6302 0 Loop time of 2.20172 on 1 procs for 796 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 = -2591.61286526 -2591.63020624 -2591.63020624 Force two-norm initial, final = 8.46945 3.3134e-05 Force max component initial, final = 8.01857 2.93496e-05 Final line search alpha, max atom move = 1 2.93496e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5868 | 1.5868 | 1.5868 | 0.0 | 72.07 Neigh | 0.33176 | 0.33176 | 0.33176 | 0.0 | 15.07 Comm | 0.089159 | 0.089159 | 0.089159 | 0.0 | 4.05 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.04 Other | | 0.1927 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 Neighbor list builds = 170 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 : 552413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552413 -2592.2772 -2592.2772 -5275.6867 1476.7411 -755.9384 -16547.863 -2592.2772 0 552500 -2592.3104 -2592.3104 -69.186523 435.55048 -755.15862 112.04857 -2592.3104 0 552600 -2592.3111 -2592.3111 7.8925344 4.8682646 11.3599 7.4494383 -2592.3111 0 552700 -2592.3111 -2592.3111 7.9897874 11.01337 10.391751 2.5642416 -2592.3111 0 552800 -2592.3111 -2592.3111 1.9126653 0.2518872 2.4988114 2.9872973 -2592.3111 0 552900 -2592.3111 -2592.3111 0.059289051 -0.26630204 0.52782171 -0.083652508 -2592.3111 0 553000 -2592.3111 -2592.3111 -0.014077003 -0.0047277008 0.026554631 -0.06405794 -2592.3111 0 553100 -2592.3111 -2592.3111 -0.00017837804 0.00042919688 -0.00044383192 -0.00052049907 -2592.3111 0 553107 -2592.3111 -2592.3111 0.00046602971 0.00085609961 -0.0007936444 0.0013356339 -2592.3111 0 Loop time of 1.82062 on 1 procs for 694 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 = -2592.2772181 -2592.31113148 -2592.31113148 Force two-norm initial, final = 11.7047 1.23314e-06 Force max component initial, final = 11.0954 8.95549e-07 Final line search alpha, max atom move = 1 8.95549e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.307 | 1.307 | 1.307 | 0.0 | 71.79 Neigh | 0.27241 | 0.27241 | 0.27241 | 0.0 | 14.96 Comm | 0.060847 | 0.060847 | 0.060847 | 0.0 | 3.34 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.05 Other | | 0.1794 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62635 ave 62635 max 62635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62635 Ave neighs/atom = 539.957 Neighbor list builds = 184 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 : 553107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553107 -2593.1404 -2593.1404 -6681.9893 1854.2526 -943.29533 -20956.925 -2593.1404 0 553200 -2593.1952 -2593.1952 -251.04895 -326.13506 -224.74013 -202.27167 -2593.1952 0 553300 -2593.196 -2593.196 -10.124626 -4.8247572 -3.3227434 -22.226378 -2593.196 0 553400 -2593.196 -2593.196 -4.4020235 -0.065983804 -6.1209266 -7.0191602 -2593.196 0 553500 -2593.196 -2593.196 -0.12195772 0.03856742 -0.34843052 -0.056010061 -2593.196 0 553600 -2593.196 -2593.196 -0.090378837 0.050284486 -0.032059884 -0.28936111 -2593.196 0 553656 -2593.196 -2593.196 -0.3646716 0.06207058 -0.46418809 -0.69189728 -2593.196 0 Loop time of 1.73644 on 1 procs for 549 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 = -2593.14038969 -2593.19596761 -2593.19596761 Force two-norm initial, final = 14.827 0.000587407 Force max component initial, final = 14.0483 0.000463809 Final line search alpha, max atom move = 1 0.000463809 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 67.37 Neigh | 0.33686 | 0.33686 | 0.33686 | 0.0 | 19.40 Comm | 0.070691 | 0.070691 | 0.070691 | 0.0 | 4.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.04 Other | | 0.1583 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 206 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 : 553656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553656 -2594.2059 -2594.2059 -8197.9509 1997.3025 -1311.3149 -25279.84 -2594.2059 0 553700 -2594.2847 -2594.2847 -1502.8371 -3155.5392 2561.4663 -3914.4384 -2594.2847 0 553800 -2594.288 -2594.288 -196.07766 349.82089 -466.61999 -471.43389 -2594.288 0 553900 -2594.288 -2594.288 21.267696 44.494581 26.005729 -6.6972207 -2594.288 0 554000 -2594.288 -2594.288 -1.1074384 -3.2920664 -1.2778307 1.2475819 -2594.288 0 554100 -2594.288 -2594.288 -14.9931 -20.379302 -27.099927 2.4999303 -2594.288 0 554200 -2594.288 -2594.288 0.57314417 1.4489928 0.92345329 -0.65301361 -2594.288 0 554300 -2594.288 -2594.288 0.086784322 0.11079024 -0.2010163 0.35057902 -2594.288 0 554400 -2594.288 -2594.288 -0.00038471203 0.0024157715 -0.0021717874 -0.0013981202 -2594.288 0 554500 -2594.288 -2594.288 -3.0668474e-06 -3.1764351e-06 -3.4384668e-06 -2.5856404e-06 -2594.288 0 554539 -2594.288 -2594.288 6.8602925e-07 -3.1908729e-06 3.0495472e-06 2.1994135e-06 -2594.288 0 Loop time of 3.01909 on 1 procs for 883 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 = -2594.20589292 -2594.28804239 -2594.28804239 Force two-norm initial, final = 17.8775 3.49478e-09 Force max component initial, final = 16.9408 2.13739e-09 Final line search alpha, max atom move = 1 2.13739e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1992 | 2.1992 | 2.1992 | 0.0 | 72.84 Neigh | 0.39087 | 0.39087 | 0.39087 | 0.0 | 12.95 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 3.33 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.03 Other | | 0.3271 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 180 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 : 554539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554539 -2595.4732 -2595.4732 -9436.3785 2050.74 -1385.1019 -28974.774 -2595.4732 0 554600 -2595.5823 -2595.5823 832.11293 930.41618 1507.5671 58.355524 -2595.5823 0 554700 -2595.5846 -2595.5846 -59.13335 -81.396712 55.012839 -151.01618 -2595.5846 0 554800 -2595.5847 -2595.5847 -0.90147267 11.342084 -13.727189 -0.3193128 -2595.5847 0 554900 -2595.5847 -2595.5847 1.8600179 -0.64758334 -6.6584719 12.886109 -2595.5847 0 555000 -2595.5847 -2595.5847 -0.060790531 -0.45896537 0.32216494 -0.045571169 -2595.5847 0 555100 -2595.5847 -2595.5847 -0.33532059 0.79571925 -0.68857505 -1.1131059 -2595.5847 0 555163 -2595.5847 -2595.5847 -0.36696529 0.22832682 -1.0398377 -0.28938502 -2595.5847 0 Loop time of 1.39886 on 1 procs for 624 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 = -2595.47319949 -2595.58467755 -2595.58467755 Force two-norm initial, final = 20.4936 0.000755461 Force max component initial, final = 19.4096 0.000696297 Final line search alpha, max atom move = 1 0.000696297 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98168 | 0.98168 | 0.98168 | 0.0 | 70.18 Neigh | 0.2323 | 0.2323 | 0.2323 | 0.0 | 16.61 Comm | 0.054854 | 0.054854 | 0.054854 | 0.0 | 3.92 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.1291 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62724 ave 62724 max 62724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62724 Ave neighs/atom = 540.724 Neighbor list builds = 190 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 : 555163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555163 -2596.9267 -2596.9267 -10523.747 2017.3388 -1344.2857 -32244.293 -2596.9267 0 555200 -2597.0582 -2597.0582 -988.36375 2285.5306 -4694.2643 -556.35761 -2597.0582 0 555300 -2597.0662 -2597.0662 154.20367 112.13766 181.21089 169.26247 -2597.0662 0 555400 -2597.0662 -2597.0662 9.0669177 3.3352975 13.897233 9.9682224 -2597.0662 0 555500 -2597.0662 -2597.0662 -1.2215966 -20.762126 21.036491 -3.9391556 -2597.0662 0 555600 -2597.0662 -2597.0662 -2.7563084 -0.73999725 -8.3831511 0.85422325 -2597.0662 0 555700 -2597.0662 -2597.0662 0.85690557 1.4966526 1.5156139 -0.4415498 -2597.0662 0 555800 -2597.0662 -2597.0662 -0.083069868 -0.18409559 -0.057360772 -0.0077532397 -2597.0662 0 555900 -2597.0662 -2597.0662 -0.029988515 -0.045597657 -0.016253449 -0.028114439 -2597.0662 0 556000 -2597.0662 -2597.0662 -5.7227971e-07 -4.9809041e-07 -4.1924149e-07 -7.9950723e-07 -2597.0662 0 556027 -2597.0662 -2597.0662 -6.780664e-07 -9.3506954e-07 -5.0882837e-07 -5.9030129e-07 -2597.0662 0 Loop time of 2.41942 on 1 procs for 864 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 = -2596.92674658 -2597.06624159 -2597.06624159 Force two-norm initial, final = 22.7942 9.16696e-10 Force max component initial, final = 21.5904 6.25758e-10 Final line search alpha, max atom move = 1 6.25758e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7314 | 1.7314 | 1.7314 | 0.0 | 71.56 Neigh | 0.40412 | 0.40412 | 0.40412 | 0.0 | 16.70 Comm | 0.079997 | 0.079997 | 0.079997 | 0.0 | 3.31 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.04 Other | | 0.2027 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 198 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 : 556027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556027 -2598.5257 -2598.5257 -11172.665 1719.1703 -1328.5038 -33908.662 -2598.5257 0 556100 -2598.6836 -2598.6836 114.86861 215.22004 -526.5347 655.92048 -2598.6836 0 556200 -2598.6852 -2598.6852 -111.43587 -128.59812 -66.49924 -139.21025 -2598.6852 0 556300 -2598.6852 -2598.6852 27.382712 28.797379 42.231722 11.119035 -2598.6852 0 556400 -2598.6852 -2598.6852 14.921965 4.9256135 -8.3165119 48.156794 -2598.6852 0 556500 -2598.6852 -2598.6852 3.5790339 4.2246174 0.86170227 5.650782 -2598.6852 0 556600 -2598.6852 -2598.6852 -0.12611627 0.87760542 -1.7315644 0.47561021 -2598.6852 0 556700 -2598.6852 -2598.6852 0.06710688 0.14181028 -0.04363643 0.10314679 -2598.6852 0 556800 -2598.6852 -2598.6852 4.7996574e-05 -0.0023693695 0.0012136755 0.0012996837 -2598.6852 0 556900 -2598.6852 -2598.6852 4.0383656e-05 9.7557941e-06 9.8505037e-06 0.00010154467 -2598.6852 0 556924 -2598.6852 -2598.6852 7.2729192e-06 7.5690236e-06 8.6236459e-06 5.6260881e-06 -2598.6852 0 Loop time of 2.1536 on 1 procs for 897 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 = -2598.52574582 -2598.68523142 -2598.68523142 Force two-norm initial, final = 23.9941 8.92313e-09 Force max component initial, final = 22.694 5.76906e-09 Final line search alpha, max atom move = 1 5.76906e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 75.10 Neigh | 0.28077 | 0.28077 | 0.28077 | 0.0 | 13.04 Comm | 0.088261 | 0.088261 | 0.088261 | 0.0 | 4.10 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.04 Other | | 0.1661 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 212 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 : 556924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556924 -2600.1827 -2600.1827 -11520.221 900.6109 -1231.1335 -34230.141 -2600.1827 0 557000 -2600.3425 -2600.3425 -508.30951 -496.37198 -1637.3278 608.77125 -2600.3425 0 557100 -2600.3464 -2600.3464 -129.20084 -178.60598 -367.9468 158.95026 -2600.3464 0 557200 -2600.3464 -2600.3464 -163.22842 -145.49307 -73.158902 -271.03328 -2600.3464 0 557300 -2600.3465 -2600.3465 1.8956392 -37.293112 7.5490203 35.43101 -2600.3465 0 557400 -2600.3465 -2600.3465 -1.21971 -1.8919536 -0.4994988 -1.2676775 -2600.3465 0 557500 -2600.3465 -2600.3465 -0.22663504 -0.22555692 -0.3091184 -0.14522981 -2600.3465 0 557502 -2600.3465 -2600.3465 0.023819227 0.044539884 -0.037395012 0.064312808 -2600.3465 0 Loop time of 1.29057 on 1 procs for 578 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 = -2600.18270684 -2600.34645144 -2600.34645144 Force two-norm initial, final = 24.2037 7.34678e-05 Force max component initial, final = 22.8979 4.30243e-05 Final line search alpha, max atom move = 1 4.30243e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83223 | 0.83223 | 0.83223 | 0.0 | 64.49 Neigh | 0.27152 | 0.27152 | 0.27152 | 0.0 | 21.04 Comm | 0.064364 | 0.064364 | 0.064364 | 0.0 | 4.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.1217 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 224 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 : 557502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557502 -2601.7542 -2601.7542 -10465.328 176.25928 -473.86358 -31098.379 -2601.7542 0 557600 -2601.891 -2601.891 143.0268 206.96616 252.5392 -30.424951 -2601.891 0 557700 -2601.8925 -2601.8925 7.4014173 60.737044 -43.420769 4.8879771 -2601.8925 0 557800 -2601.8926 -2601.8926 13.039715 -17.519873 44.366699 12.272317 -2601.8926 0 557900 -2601.8926 -2601.8926 -0.54976333 -1.5465872 0.52419025 -0.626893 -2601.8926 0 558000 -2601.8926 -2601.8926 0.78505567 1.5501604 0.14944251 0.65556411 -2601.8926 0 558100 -2601.8926 -2601.8926 -0.39886944 -1.5183225 -0.20371583 0.52543003 -2601.8926 0 558102 -2601.8926 -2601.8926 0.20819337 -0.0069647596 1.2690867 -0.63754185 -2601.8926 0 Loop time of 1.57205 on 1 procs for 600 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 = -2601.75419955 -2601.89255654 -2601.89255654 Force two-norm initial, final = 22.0131 0.00106426 Force max component initial, final = 20.7929 0.000848199 Final line search alpha, max atom move = 1 0.000848199 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9323 | 0.9323 | 0.9323 | 0.0 | 59.30 Neigh | 0.35626 | 0.35626 | 0.35626 | 0.0 | 22.66 Comm | 0.092416 | 0.092416 | 0.092416 | 0.0 | 5.88 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.04 Other | | 0.1902 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 217 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 : 558102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558102 -2603.0229 -2603.0229 -8267.0872 -915.12021 420.41155 -24306.553 -2603.0229 0 558200 -2603.1062 -2603.1062 146.28932 -113.89668 171.28512 381.47951 -2603.1062 0 558300 -2603.1069 -2603.1069 100.35762 166.14923 66.068037 68.855599 -2603.1069 0 558400 -2603.1069 -2603.1069 3.8991057 5.5301389 4.9931041 1.1740741 -2603.1069 0 558500 -2603.1069 -2603.1069 -4.984037 -0.15311259 -8.2629258 -6.5360728 -2603.1069 0 558600 -2603.1069 -2603.1069 2.2213867 1.1662229 3.6930109 1.8049263 -2603.1069 0 558700 -2603.1069 -2603.1069 1.5932859 2.4757291 -0.57430695 2.8784357 -2603.1069 0 558800 -2603.1069 -2603.1069 0.1365574 -0.55449658 0.383376 0.58079278 -2603.1069 0 558842 -2603.1069 -2603.1069 0.056920644 0.011050033 0.34903037 -0.18931848 -2603.1069 0 Loop time of 2.06712 on 1 procs for 740 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 = -2603.02288407 -2603.10692415 -2603.10692415 Force two-norm initial, final = 17.2379 0.000287092 Force max component initial, final = 16.2447 0.000233194 Final line search alpha, max atom move = 1 0.000233194 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 67.90 Neigh | 0.40613 | 0.40613 | 0.40613 | 0.0 | 19.65 Comm | 0.057395 | 0.057395 | 0.057395 | 0.0 | 2.78 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.04 Other | | 0.199 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 210 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 : 558842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558842 -2603.7394 -2603.7394 -4738.461 -2258.6839 1465.903 -13422.602 -2603.7394 0 558900 -2603.7632 -2603.7632 -383.73703 -250.49347 -459.78615 -440.93148 -2603.7632 0 559000 -2603.7641 -2603.7641 -12.758574 -88.762407 37.472672 13.014014 -2603.7641 0 559100 -2603.7641 -2603.7641 -7.0164618 26.517191 -16.458629 -31.107947 -2603.7641 0 559200 -2603.7641 -2603.7641 -0.48883943 6.5944495 -2.5683407 -5.492627 -2603.7641 0 559300 -2603.7641 -2603.7641 0.77308486 0.067531027 2.8739554 -0.62223188 -2603.7641 0 559400 -2603.7641 -2603.7641 0.30924218 0.12280946 0.62481801 0.18009906 -2603.7641 0 559500 -2603.7641 -2603.7641 0.36588733 0.18885365 0.52183248 0.38697588 -2603.7641 0 559600 -2603.7641 -2603.7641 -0.00032991376 -0.0044579332 0.00053556117 0.0029326307 -2603.7641 0 559700 -2603.7641 -2603.7641 7.1739366e-06 1.159207e-05 5.4750463e-06 4.4546933e-06 -2603.7641 0 559758 -2603.7641 -2603.7641 2.5830061e-07 -1.6197924e-06 3.4970227e-06 -1.1023285e-06 -2603.7641 0 Loop time of 3.05948 on 1 procs for 916 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 = -2603.73937409 -2603.76413625 -2603.76413625 Force two-norm initial, final = 9.6813 2.69954e-09 Force max component initial, final = 8.9678 2.33592e-09 Final line search alpha, max atom move = 1 2.33592e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.206 | 2.206 | 2.206 | 0.0 | 72.10 Neigh | 0.47166 | 0.47166 | 0.47166 | 0.0 | 15.42 Comm | 0.12223 | 0.12223 | 0.12223 | 0.0 | 4.00 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.04 Other | | 0.2582 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 185 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 : 559758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559758 -2603.7445 -2603.7445 -7.1299548 -3380.1109 2853.1697 505.55129 -2603.7445 0 559800 -2603.7447 -2603.7447 -1.5468996 5.5582233 6.3790224 -16.577944 -2603.7447 0 559900 -2603.7447 -2603.7447 -1.2057129 4.5032802 -4.0725417 -4.0478772 -2603.7447 0 560000 -2603.7447 -2603.7447 -0.75589202 -1.4509777 1.5014028 -2.3181012 -2603.7447 0 560100 -2603.7447 -2603.7447 0.15686932 1.0908923 -0.1932341 -0.4270502 -2603.7447 0 560200 -2603.7447 -2603.7447 -0.015187474 -0.004273966 0.028893127 -0.070181583 -2603.7447 0 560300 -2603.7447 -2603.7447 0.0019079213 0.0019300024 0.0016247457 0.0021690156 -2603.7447 0 560400 -2603.7447 -2603.7447 -1.0224164e-05 -1.0235319e-05 -2.1271162e-05 8.3398977e-07 -2603.7447 0 560500 -2603.7447 -2603.7447 -2.311943e-08 -1.1595955e-07 -1.0286884e-06 1.0752896e-06 -2603.7447 0 560504 -2603.7447 -2603.7447 -1.1339921e-06 -1.0202647e-06 -8.0954304e-07 -1.5721685e-06 -2603.7447 0 Loop time of 1.87003 on 1 procs for 746 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 = -2603.74447602 -2603.74467919 -2603.74467919 Force two-norm initial, final = 2.9768 1.43389e-09 Force max component initial, final = 2.2579 1.05019e-09 Final line search alpha, max atom move = 1 1.05019e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5519 | 1.5519 | 1.5519 | 0.0 | 82.99 Neigh | 0.066055 | 0.066055 | 0.066055 | 0.0 | 3.53 Comm | 0.073909 | 0.073909 | 0.073909 | 0.0 | 3.95 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.1771 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560504 -2603.0821 -2603.0821 4623.952 -4426.2233 4205.3106 14092.769 -2603.0821 0 560600 -2603.1076 -2603.1076 -409.84335 -240.38812 -751.51766 -237.62427 -2603.1076 0 560700 -2603.1077 -2603.1077 5.5423187 8.4342299 6.5334503 1.659276 -2603.1077 0 560800 -2603.1077 -2603.1077 4.6732568 14.797941 4.1923294 -4.9705 -2603.1077 0 560900 -2603.1077 -2603.1077 0.066547345 0.68611571 0.80106315 -1.2875368 -2603.1077 0 561000 -2603.1077 -2603.1077 0.0079248222 0.083730423 -0.28267812 0.22272217 -2603.1077 0 561100 -2603.1077 -2603.1077 0.0017785692 -0.0088050923 0.015108096 -0.00096729575 -2603.1077 0 561200 -2603.1077 -2603.1077 -0.002521593 -0.0017021894 -0.0036375433 -0.0022250462 -2603.1077 0 561300 -2603.1077 -2603.1077 -3.6803253e-06 -5.758029e-06 -2.8294761e-06 -2.4534707e-06 -2603.1077 0 561314 -2603.1077 -2603.1077 8.0412274e-08 -6.4433139e-08 3.164181e-07 -1.0748135e-08 -2603.1077 0 Loop time of 1.84142 on 1 procs for 810 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 = -2603.08210629 -2603.10770203 -2603.10770203 Force two-norm initial, final = 10.8004 5.58166e-10 Force max component initial, final = 9.41393 2.11379e-10 Final line search alpha, max atom move = 1 2.11379e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3011 | 1.3011 | 1.3011 | 0.0 | 70.66 Neigh | 0.33234 | 0.33234 | 0.33234 | 0.0 | 18.05 Comm | 0.070332 | 0.070332 | 0.070332 | 0.0 | 3.82 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.05 Other | | 0.1365 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 155 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 : 561314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561314 -2601.9746 -2601.9746 8313.3852 -4587.5537 4973.1889 24554.521 -2601.9746 0 561400 -2602.0451 -2602.0451 -91.577898 -60.425656 -187.90496 -26.403082 -2602.0451 0 561500 -2602.0468 -2602.0468 -23.793534 52.268659 -70.425235 -53.224028 -2602.0468 0 561600 -2602.0468 -2602.0468 -1.4515956 -2.5098856 -41.579091 39.73419 -2602.0468 0 561700 -2602.0468 -2602.0468 3.7751505 3.2165272 3.710463 4.3984613 -2602.0468 0 561800 -2602.0468 -2602.0468 0.26610187 0.91459807 1.5028021 -1.6190945 -2602.0468 0 561900 -2602.0468 -2602.0468 0.1443151 0.70188638 -0.12568542 -0.14325566 -2602.0468 0 562000 -2602.0468 -2602.0468 0.0794832 -0.080187954 0.37511634 -0.056478785 -2602.0468 0 562100 -2602.0468 -2602.0468 -0.0072915315 -0.0088970578 -0.0046676891 -0.0083098475 -2602.0468 0 562200 -2602.0468 -2602.0468 -3.4332722e-06 -3.394005e-06 -6.1185658e-07 -6.2939552e-06 -2602.0468 0 562206 -2602.0468 -2602.0468 -9.672563e-09 1.2668502e-06 2.1120296e-06 -3.4078974e-06 -2602.0468 0 Loop time of 1.88544 on 1 procs for 892 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 = -2601.97463082 -2602.04677792 -2602.04677792 Force two-norm initial, final = 17.9661 3.02293e-09 Force max component initial, final = 16.4049 2.27667e-09 Final line search alpha, max atom move = 1 2.27667e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4315 | 1.4315 | 1.4315 | 0.0 | 75.92 Neigh | 0.17891 | 0.17891 | 0.17891 | 0.0 | 9.49 Comm | 0.094213 | 0.094213 | 0.094213 | 0.0 | 5.00 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.05 Other | | 0.1797 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 150 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 : 562206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562206 -2600.686 -2600.686 10003.224 -4764.2707 5081.2462 29692.695 -2600.686 0 562300 -2600.788 -2600.788 -88.77189 87.524398 -339.98494 -13.855129 -2600.788 0 562400 -2600.7883 -2600.7883 38.083349 -5.4345576 60.581939 59.102665 -2600.7883 0 562500 -2600.7883 -2600.7883 -12.089681 -13.924312 -13.491953 -8.8527771 -2600.7883 0 562600 -2600.7883 -2600.7883 15.997441 27.593769 12.172424 8.2261305 -2600.7883 0 562700 -2600.7883 -2600.7883 0.10474109 0.038700083 0.16504927 0.11047391 -2600.7883 0 562705 -2600.7883 -2600.7883 -0.18577778 -0.26193645 -0.20411098 -0.091285899 -2600.7883 0 Loop time of 1.14416 on 1 procs for 499 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 = -2600.68598696 -2600.7883087 -2600.7883087 Force two-norm initial, final = 21.5368 0.000286622 Force max component initial, final = 19.8434 0.000175138 Final line search alpha, max atom move = 1 0.000175138 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74822 | 0.74822 | 0.74822 | 0.0 | 65.39 Neigh | 0.23385 | 0.23385 | 0.23385 | 0.0 | 20.44 Comm | 0.044647 | 0.044647 | 0.044647 | 0.0 | 3.90 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.1167 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 208 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 : 562705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562705 -2599.4002 -2599.4002 10384.284 -4417.2519 4769.0216 30801.084 -2599.4002 0 562800 -2599.5074 -2599.5074 -84.326718 939.00531 -683.30505 -508.68042 -2599.5074 0 562900 -2599.5079 -2599.5079 22.536017 26.105984 67.034601 -25.532535 -2599.5079 0 563000 -2599.5079 -2599.5079 -5.5675158 60.57865 -72.734113 -4.5470845 -2599.5079 0 563100 -2599.5079 -2599.5079 -4.2450503 -38.249194 2.1289308 23.385112 -2599.5079 0 563200 -2599.5079 -2599.5079 -3.9064017 -5.8681626 -2.2975443 -3.5534983 -2599.5079 0 563300 -2599.5079 -2599.5079 -0.24552391 -0.65642603 0.93585212 -1.0159978 -2599.5079 0 563400 -2599.5079 -2599.5079 -0.46898522 -0.63415897 -0.19004172 -0.58275497 -2599.5079 0 563500 -2599.5079 -2599.5079 -0.062170885 -0.04240632 -0.072646713 -0.071459623 -2599.5079 0 563541 -2599.5079 -2599.5079 -0.0022222695 0.0080656929 0.046392411 -0.061124913 -2599.5079 0 Loop time of 2.72951 on 1 procs for 836 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 = -2599.40017174 -2599.50794682 -2599.50794682 Force two-norm initial, final = 22.2223 7.48268e-05 Force max component initial, final = 20.5913 4.08613e-05 Final line search alpha, max atom move = 1 4.08613e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7883 | 1.7883 | 1.7883 | 0.0 | 65.52 Neigh | 0.48351 | 0.48351 | 0.48351 | 0.0 | 17.71 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 4.61 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Other | | 0.3308 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 242 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 : 563541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563541 -2598.229 -2598.229 9716.5744 -4026.9226 4148.8939 29027.752 -2598.229 0 563600 -2598.3204 -2598.3204 221.56188 1184.0739 -288.09612 -231.29219 -2598.3204 0 563700 -2598.323 -2598.323 6.233308 27.962632 -16.276873 7.014165 -2598.323 0 563800 -2598.323 -2598.323 5.9835069 19.582026 -13.807799 12.176294 -2598.323 0 563900 -2598.323 -2598.323 -1.2074233 -1.4789746 -1.2046384 -0.93865705 -2598.323 0 564000 -2598.323 -2598.323 -0.44111734 -1.231757 -1.0576107 0.96601568 -2598.323 0 564100 -2598.323 -2598.323 0.10382833 -0.025160795 -0.058158679 0.39480446 -2598.323 0 564200 -2598.323 -2598.323 0.2727378 -0.081914809 0.024265193 0.87586301 -2598.323 0 564279 -2598.323 -2598.323 -0.11792308 -0.11138596 -0.08917997 -0.15320329 -2598.323 0 Loop time of 1.93335 on 1 procs for 738 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 = -2598.22900167 -2598.32299808 -2598.32299808 Force two-norm initial, final = 20.875 0.000196457 Force max component initial, final = 19.413 0.000102454 Final line search alpha, max atom move = 1 0.000102454 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 73.67 Neigh | 0.20402 | 0.20402 | 0.20402 | 0.0 | 10.55 Comm | 0.0932 | 0.0932 | 0.0932 | 0.0 | 4.82 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.05 Other | | 0.2106 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 134 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 : 564279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564279 -2597.2244 -2597.2244 8409.8393 -3447.4745 3475.5548 25201.438 -2597.2244 0 564300 -2597.2893 -2597.2893 -5.219321 590.44535 -415.52514 -190.57817 -2597.2893 0 564400 -2597.2956 -2597.2956 -5.1853439 -96.177807 -6.8264478 87.448223 -2597.2956 0 564500 -2597.2958 -2597.2958 -32.153038 72.412841 -87.983144 -80.888812 -2597.2958 0 564600 -2597.2958 -2597.2958 -2.8494408 -2.1032672 -6.6557013 0.2106461 -2597.2958 0 564700 -2597.2958 -2597.2958 2.2726923 -4.2490723 6.1322013 4.9349477 -2597.2958 0 564800 -2597.2958 -2597.2958 -0.0083503061 0.27123208 -0.079145696 -0.2171373 -2597.2958 0 564900 -2597.2958 -2597.2958 0.20017381 0.22041841 0.16632716 0.21377586 -2597.2958 0 564932 -2597.2958 -2597.2958 -0.014542034 -0.027203816 -0.035524678 0.019102392 -2597.2958 0 Loop time of 1.4645 on 1 procs for 653 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 = -2597.22438303 -2597.2957778 -2597.2957778 Force two-norm initial, final = 18.1049 3.93864e-05 Force max component initial, final = 16.86 2.37729e-05 Final line search alpha, max atom move = 1 2.37729e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97945 | 0.97945 | 0.97945 | 0.0 | 66.88 Neigh | 0.29926 | 0.29926 | 0.29926 | 0.0 | 20.43 Comm | 0.057283 | 0.057283 | 0.057283 | 0.0 | 3.91 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.05 Other | | 0.1276 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 196 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 : 564932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564932 -2596.4122 -2596.4122 6866.7619 -2733.2768 2749.6331 20583.929 -2596.4122 0 565000 -2596.4594 -2596.4594 -495.49348 -180.052 -690.81737 -615.61107 -2596.4594 0 565100 -2596.46 -2596.46 39.349269 28.993631 -14.343245 103.39742 -2596.46 0 565200 -2596.46 -2596.46 -20.689375 -3.5148846 -16.402554 -42.150687 -2596.46 0 565300 -2596.46 -2596.46 -5.69377 -3.0309217 -9.1669389 -4.8834494 -2596.46 0 565309 -2596.46 -2596.46 -0.47910409 -0.30436325 -0.41783218 -0.71511684 -2596.46 0 Loop time of 1.00811 on 1 procs for 377 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 = -2596.41216671 -2596.46000514 -2596.46000514 Force two-norm initial, final = 14.7653 0.00110341 Force max component initial, final = 13.7752 0.000478564 Final line search alpha, max atom move = 1 0.000478564 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60262 | 0.60262 | 0.60262 | 0.0 | 59.78 Neigh | 0.27975 | 0.27975 | 0.27975 | 0.0 | 27.75 Comm | 0.035851 | 0.035851 | 0.035851 | 0.0 | 3.56 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.04 Other | | 0.08935 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 150 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 : 565309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565309 -2595.8008 -2595.8008 5139.2835 -2116.0677 2012.6674 15521.251 -2595.8008 0 565400 -2595.8279 -2595.8279 -224.78562 -256.5827 -194.04371 -223.73045 -2595.8279 0 565500 -2595.8283 -2595.8283 -13.218851 -0.99828151 -35.259713 -3.398559 -2595.8283 0 565600 -2595.8283 -2595.8283 -4.0257729 10.443609 -1.7758516 -20.745076 -2595.8283 0 565700 -2595.8283 -2595.8283 0.0082943078 1.0284229 -1.5589148 0.55537487 -2595.8283 0 565800 -2595.8283 -2595.8283 0.26009686 0.4572984 -0.095226747 0.41821892 -2595.8283 0 565900 -2595.8283 -2595.8283 0.09797561 0.23985714 0.23141864 -0.17734895 -2595.8283 0 566000 -2595.8283 -2595.8283 -0.089208034 -0.12835954 -0.047917453 -0.091347107 -2595.8283 0 566100 -2595.8283 -2595.8283 -4.8168105e-05 -0.0012186394 0.0075424538 -0.0064683188 -2595.8283 0 566200 -2595.8283 -2595.8283 1.0211456e-05 4.4968062e-06 -2.5428378e-05 5.1565941e-05 -2595.8283 0 566207 -2595.8283 -2595.8283 -7.9100386e-07 -1.2976508e-05 7.9285721e-06 2.6749245e-06 -2595.8283 0 Loop time of 2.13584 on 1 procs for 898 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 = -2595.80075226 -2595.82830631 -2595.82830631 Force two-norm initial, final = 11.1286 1.1351e-08 Force max component initial, final = 10.3899 8.68848e-09 Final line search alpha, max atom move = 1 8.68848e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6298 | 1.6298 | 1.6298 | 0.0 | 76.31 Neigh | 0.20405 | 0.20405 | 0.20405 | 0.0 | 9.55 Comm | 0.09508 | 0.09508 | 0.09508 | 0.0 | 4.45 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.05 Other | | 0.2056 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 139 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 : 566207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566207 -2595.3951 -2595.3951 3309.642 -1617.4581 1287.5017 10258.882 -2595.3951 0 566300 -2595.4072 -2595.4072 -154.11041 -229.99593 -123.09353 -109.24176 -2595.4072 0 566400 -2595.4073 -2595.4073 -1.049819 -2.4455795 13.47516 -14.179038 -2595.4073 0 566500 -2595.4073 -2595.4073 -4.9068689 -4.0711788 -8.0314627 -2.6179653 -2595.4073 0 566600 -2595.4073 -2595.4073 -0.74614725 -0.92206887 -0.31894811 -0.99742476 -2595.4073 0 566700 -2595.4073 -2595.4073 -0.051994383 -0.048470438 0.027810432 -0.13532314 -2595.4073 0 566800 -2595.4073 -2595.4073 -0.00055462241 -0.00029153211 -0.00096489748 -0.00040743764 -2595.4073 0 566900 -2595.4073 -2595.4073 -1.3272106e-05 -9.3954059e-06 -1.5733055e-05 -1.4687858e-05 -2595.4073 0 567000 -2595.4073 -2595.4073 7.1725719e-07 8.936715e-07 4.1646055e-07 8.4163953e-07 -2595.4073 0 567066 -2595.4073 -2595.4073 6.4892403e-09 2.3128255e-08 2.4358565e-08 -2.8019099e-08 -2595.4073 0 Loop time of 2.05046 on 1 procs for 859 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.39510482 -2595.40730802 -2595.40730802 Force two-norm initial, final = 7.37231 4.76684e-11 Force max component initial, final = 6.86869 1.87596e-11 Final line search alpha, max atom move = 1 1.87596e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 76.96 Neigh | 0.16936 | 0.16936 | 0.16936 | 0.0 | 8.26 Comm | 0.075742 | 0.075742 | 0.075742 | 0.0 | 3.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.05 Other | | 0.2261 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 144 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 : 567066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567066 -2595.195 -2595.195 1745.0136 -609.20274 640.96803 5203.2756 -2595.195 0 567100 -2595.1979 -2595.1979 -460.15445 -545.05583 -88.999049 -746.40847 -2595.1979 0 567200 -2595.1982 -2595.1982 -65.06465 -23.858426 -49.796745 -121.53878 -2595.1982 0 567300 -2595.1982 -2595.1982 7.7947379 10.196711 8.5386114 4.6488911 -2595.1982 0 567400 -2595.1982 -2595.1982 -0.078989027 0.54380581 -0.0035376914 -0.7772352 -2595.1982 0 567500 -2595.1982 -2595.1982 0.19836258 -0.18837188 0.3418862 0.44157342 -2595.1982 0 Loop time of 1.01158 on 1 procs for 434 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 = -2595.19504243 -2595.1981828 -2595.1981828 Force two-norm initial, final = 3.71173 0.000490463 Force max component initial, final = 3.48425 0.000295688 Final line search alpha, max atom move = 1 0.000295688 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70895 | 0.70895 | 0.70895 | 0.0 | 70.08 Neigh | 0.12596 | 0.12596 | 0.12596 | 0.0 | 12.45 Comm | 0.055231 | 0.055231 | 0.055231 | 0.0 | 5.46 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.1208 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567500 -2595.2007 -2595.2007 -70.287467 -72.98467 -26.650849 -111.22688 -2595.2007 0 567600 -2595.2007 -2595.2007 -0.070834596 0.11431945 0.48245508 -0.80927832 -2595.2007 0 567700 -2595.2007 -2595.2007 -0.26625064 0.075627518 -0.01597222 -0.85840722 -2595.2007 0 567800 -2595.2007 -2595.2007 -0.027844261 -0.042247587 -0.052556315 0.01127112 -2595.2007 0 567900 -2595.2007 -2595.2007 4.5990246e-06 -4.3298346e-05 5.1937255e-05 5.1581648e-06 -2595.2007 0 567963 -2595.2007 -2595.2007 -5.9471017e-08 -3.3168122e-07 -1.7928499e-07 3.3255316e-07 -2595.2007 0 Loop time of 1.09469 on 1 procs for 463 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 = -2595.20069793 -2595.20069839 -2595.20069839 Force two-norm initial, final = 0.0910778 3.63389e-10 Force max component initial, final = 0.0744858 2.22702e-10 Final line search alpha, max atom move = 1 2.22702e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90977 | 0.90977 | 0.90977 | 0.0 | 83.11 Neigh | 0.013113 | 0.013113 | 0.013113 | 0.0 | 1.20 Comm | 0.053917 | 0.053917 | 0.053917 | 0.0 | 4.93 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.05 Other | | 0.1172 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567963 -2595.4118 -2595.4118 -1716.2697 852.36229 -674.44056 -5326.731 -2595.4118 0 568000 -2595.4147 -2595.4147 -562.19005 -551.75803 -382.24552 -752.56661 -2595.4147 0 568100 -2595.4149 -2595.4149 0.25753058 -54.028275 50.419801 4.3810653 -2595.4149 0 568200 -2595.4149 -2595.4149 -9.0019954 -18.593401 -1.8928323 -6.5197531 -2595.4149 0 568300 -2595.4149 -2595.4149 -2.0343234 -2.152007 -2.7048361 -1.2461273 -2595.4149 0 568400 -2595.4149 -2595.4149 0.0031576465 0.023111452 -0.001732121 -0.011906392 -2595.4149 0 568417 -2595.4149 -2595.4149 -0.007717847 -0.0099303316 -0.0064639595 -0.0067592498 -2595.4149 0 Loop time of 1.5778 on 1 procs for 454 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 = -2595.41176174 -2595.41490156 -2595.41490156 Force two-norm initial, final = 3.80514 1.19609e-05 Force max component initial, final = 3.56717 6.64952e-06 Final line search alpha, max atom move = 1 6.64952e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 73.45 Neigh | 0.21437 | 0.21437 | 0.21437 | 0.0 | 13.59 Comm | 0.059842 | 0.059842 | 0.059842 | 0.0 | 3.79 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.1439 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 140 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 : 568417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568417 -2595.8284 -2595.8284 -3153.0217 1555.1864 -1234.8152 -9779.4361 -2595.8284 0 568500 -2595.8402 -2595.8402 -127.92889 -149.1407 172.28237 -406.92835 -2595.8402 0 568600 -2595.8403 -2595.8403 -4.2337401 -1.3316318 -2.8508574 -8.5187311 -2595.8403 0 568700 -2595.8403 -2595.8403 -18.14491 -36.615465 -9.3315208 -8.4877432 -2595.8403 0 568800 -2595.8403 -2595.8403 -0.55280015 -0.14403421 -0.15888206 -1.3554842 -2595.8403 0 568900 -2595.8403 -2595.8403 0.0010676522 -0.1969382 -0.26832107 0.46846222 -2595.8403 0 569000 -2595.8403 -2595.8403 0.088085504 0.14443286 0.019648121 0.10017553 -2595.8403 0 569008 -2595.8403 -2595.8403 0.019392827 0.013263753 0.022301541 0.022613186 -2595.8403 0 Loop time of 2.07408 on 1 procs for 591 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 = -2595.82842971 -2595.8402607 -2595.8402607 Force two-norm initial, final = 7.0265 2.73019e-05 Force max component initial, final = 6.54854 1.51425e-05 Final line search alpha, max atom move = 1 1.51425e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 72.56 Neigh | 0.24788 | 0.24788 | 0.24788 | 0.0 | 11.95 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 5.40 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.2084 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62676 ave 62676 max 62676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62676 Ave neighs/atom = 540.31 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569008 -2596.4487 -2596.4487 -4770.1539 1929.4338 -1837.8558 -14402.04 -2596.4487 0 569100 -2596.4745 -2596.4745 152.10755 -18.913928 212.17766 263.05893 -2596.4745 0 569200 -2596.4748 -2596.4748 -17.419237 -15.446762 -45.448967 8.6380176 -2596.4748 0 569300 -2596.4748 -2596.4748 -14.272872 -6.9076587 -1.7659884 -34.14497 -2596.4748 0 569400 -2596.4748 -2596.4748 -1.29806 -1.0234913 -1.3888354 -1.4818532 -2596.4748 0 569500 -2596.4748 -2596.4748 -0.051906664 -0.10764935 -0.07979178 0.031721135 -2596.4748 0 569600 -2596.4748 -2596.4748 -0.010798463 -0.0083618486 -0.01652105 -0.0075124897 -2596.4748 0 569700 -2596.4748 -2596.4748 -7.2560584e-05 -0.0004048627 0.0003951369 -0.00020795595 -2596.4748 0 569800 -2596.4748 -2596.4748 9.9536917e-07 7.0801752e-07 1.226811e-06 1.051279e-06 -2596.4748 0 569863 -2596.4748 -2596.4748 2.4802318e-07 -1.0041045e-07 1.1547976e-07 7.2900022e-07 -2596.4748 0 Loop time of 1.94657 on 1 procs for 855 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 = -2596.44866205 -2596.47477146 -2596.47477146 Force two-norm initial, final = 10.3163 5.0792e-10 Force max component initial, final = 9.64265 4.88095e-10 Final line search alpha, max atom move = 1 4.88095e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4531 | 1.4531 | 1.4531 | 0.0 | 74.65 Neigh | 0.21827 | 0.21827 | 0.21827 | 0.0 | 11.21 Comm | 0.077616 | 0.077616 | 0.077616 | 0.0 | 3.99 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.1964 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 172 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 : 569863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569863 -2597.2696 -2597.2696 -6196.5607 2342.0528 -2377.3731 -18554.362 -2597.2696 0 569900 -2597.312 -2597.312 501.07048 2118.0047 -1158.5218 543.72854 -2597.312 0 570000 -2597.3141 -2597.3141 -159.0258 94.330153 -358.1357 -213.27185 -2597.3141 0 570100 -2597.3142 -2597.3142 7.4471194 5.1315456 10.550981 6.6588318 -2597.3142 0 570200 -2597.3142 -2597.3142 5.2941143 15.897728 2.6203848 -2.6357701 -2597.3142 0 570300 -2597.3142 -2597.3142 0.5752926 2.0776109 -1.4603917 1.1086586 -2597.3142 0 570400 -2597.3142 -2597.3142 -0.10025619 -0.099871013 -0.16834467 -0.032552892 -2597.3142 0 570500 -2597.3142 -2597.3142 -0.0725115 -0.14447516 -0.06078542 -0.01227392 -2597.3142 0 570600 -2597.3142 -2597.3142 -0.0054212736 0.014621748 0.021642271 -0.052527839 -2597.3142 0 570700 -2597.3142 -2597.3142 1.3224753e-05 3.675227e-05 2.5944996e-05 -2.3023009e-05 -2597.3142 0 570779 -2597.3142 -2597.3142 7.9266863e-08 1.0451921e-07 4.2432883e-08 9.0848495e-08 -2597.3142 0 Loop time of 2.25437 on 1 procs for 916 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 = -2597.26962864 -2597.31422673 -2597.31422673 Force two-norm initial, final = 13.2906 1.99974e-10 Force max component initial, final = 12.4202 6.99435e-11 Final line search alpha, max atom move = 1 6.99435e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6473 | 1.6473 | 1.6473 | 0.0 | 73.07 Neigh | 0.22538 | 0.22538 | 0.22538 | 0.0 | 10.00 Comm | 0.10415 | 0.10415 | 0.10415 | 0.0 | 4.62 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.04 Other | | 0.2763 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62676 ave 62676 max 62676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62676 Ave neighs/atom = 540.31 Neighbor list builds = 186 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 : 570779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570779 -2598.279 -2598.279 -7397.5092 3027.8547 -2912.954 -22307.428 -2598.279 0 570800 -2598.3357 -2598.3357 -3839.3479 -4331.3598 -2157.7791 -5028.9049 -2598.3357 0 570900 -2598.3443 -2598.3443 89.178426 -207.29006 181.04919 293.77615 -2598.3443 0 571000 -2598.3446 -2598.3446 20.750278 33.683012 27.559408 1.008413 -2598.3446 0 571100 -2598.3446 -2598.3446 1.698169 8.5016224 2.0169377 -5.4240531 -2598.3446 0 571200 -2598.3446 -2598.3446 1.3313386 1.3404932 1.2321578 1.4213647 -2598.3446 0 571300 -2598.3446 -2598.3446 0.00030234542 0.0027044654 0.0054230805 -0.0072205097 -2598.3446 0 571400 -2598.3446 -2598.3446 0.017784537 0.016453396 0.021014257 0.015885957 -2598.3446 0 571500 -2598.3446 -2598.3446 1.56625e-06 4.6657061e-05 -4.4999195e-05 3.0408849e-06 -2598.3446 0 571600 -2598.3446 -2598.3446 -3.1584376e-08 3.836568e-08 -3.0146289e-08 -1.0297252e-07 -2598.3446 0 571646 -2598.3446 -2598.3446 -1.3292692e-07 -2.5754488e-07 -2.4442435e-07 1.0318847e-07 -2598.3446 0 Loop time of 2.22892 on 1 procs for 867 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 = -2598.27901342 -2598.34456695 -2598.34456695 Force two-norm initial, final = 16.0026 2.6091e-10 Force max component initial, final = 14.9286 1.72289e-10 Final line search alpha, max atom move = 1 1.72289e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6896 | 1.6896 | 1.6896 | 0.0 | 75.80 Neigh | 0.23111 | 0.23111 | 0.23111 | 0.0 | 10.37 Comm | 0.093645 | 0.093645 | 0.093645 | 0.0 | 4.20 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.05 Other | | 0.2133 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62724 ave 62724 max 62724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62724 Ave neighs/atom = 540.724 Neighbor list builds = 156 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 : 571646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571646 -2599.4474 -2599.4474 -8415.0406 3473.3505 -3539.4437 -25179.029 -2599.4474 0 571700 -2599.5301 -2599.5301 -345.97665 -450.70699 -541.92145 -45.301514 -2599.5301 0 571800 -2599.5327 -2599.5327 -63.236378 -278.63333 50.010782 38.913416 -2599.5327 0 571900 -2599.5327 -2599.5327 3.0989511 -10.846394 31.542983 -11.399736 -2599.5327 0 572000 -2599.5327 -2599.5327 2.5602983 -8.9640616 18.349951 -1.704995 -2599.5327 0 572100 -2599.5327 -2599.5327 -0.0038029913 2.4005818e-05 0.0097869011 -0.021219881 -2599.5327 0 572200 -2599.5327 -2599.5327 -0.035472216 -0.042312744 -0.048251029 -0.015852874 -2599.5327 0 572300 -2599.5327 -2599.5327 -0.0020273087 -0.0010149691 -0.00010811373 -0.0049588434 -2599.5327 0 572378 -2599.5327 -2599.5327 1.752982e-05 -0.0011371684 0.0010471638 0.00014259412 -2599.5327 0 Loop time of 1.48271 on 1 procs for 732 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 = -2599.4474382 -2599.53269765 -2599.53269765 Force two-norm initial, final = 18.0964 1.11426e-06 Force max component initial, final = 16.845 7.60439e-07 Final line search alpha, max atom move = 1 7.60439e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 69.84 Neigh | 0.26477 | 0.26477 | 0.26477 | 0.0 | 17.86 Comm | 0.058376 | 0.058376 | 0.058376 | 0.0 | 3.94 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.05 Other | | 0.1231 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 222 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 : 572378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572378 -2600.7176 -2600.7176 -9127.6918 3631.1992 -4101.0116 -26913.263 -2600.7176 0 572400 -2600.805 -2600.805 -1907.3268 -3103.3153 -2544.6411 -74.024193 -2600.805 0 572500 -2600.8149 -2600.8149 -81.049265 -516.29898 287.28099 -14.129806 -2600.8149 0 572600 -2600.8153 -2600.8153 31.952516 44.058741 81.985033 -30.186224 -2600.8153 0 572700 -2600.8154 -2600.8154 -1.5647608 -6.3750762 3.2676002 -1.5868063 -2600.8154 0 572800 -2600.8154 -2600.8154 -1.0917138 -0.50623566 -1.3336324 -1.4352732 -2600.8154 0 572900 -2600.8154 -2600.8154 0.0039649368 -0.0060674501 0.086480209 -0.068517949 -2600.8154 0 572991 -2600.8154 -2600.8154 0.054137233 0.050763589 0.0078134452 0.10383466 -2600.8154 0 Loop time of 1.20515 on 1 procs for 613 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.71758458 -2600.81535591 -2600.81535591 Force two-norm initial, final = 19.3571 8.41996e-05 Force max component initial, final = 17.9989 6.94456e-05 Final line search alpha, max atom move = 1 6.94456e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84209 | 0.84209 | 0.84209 | 0.0 | 69.87 Neigh | 0.21481 | 0.21481 | 0.21481 | 0.0 | 17.82 Comm | 0.048561 | 0.048561 | 0.048561 | 0.0 | 4.03 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.05 Other | | 0.0989 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62756 ave 62756 max 62756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62756 Ave neighs/atom = 541 Neighbor list builds = 196 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 : 572991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572991 -2601.9823 -2601.9823 -8728.998 3964.6315 -4337.6703 -25813.955 -2601.9823 0 573000 -2602.048 -2602.048 -6915.1688 -18553.643 2665.0385 -4856.9022 -2602.048 0 573100 -2602.0746 -2602.0746 118.07979 77.372083 167.65611 109.21117 -2602.0746 0 573200 -2602.0749 -2602.0749 -3.4269539 5.9088521 -2.4283454 -13.761368 -2602.0749 0 573300 -2602.075 -2602.075 -16.811646 -28.103283 0.53995136 -22.871607 -2602.075 0 573400 -2602.075 -2602.075 -1.3984753 -1.6905439 -2.2570668 -0.24781511 -2602.075 0 573500 -2602.075 -2602.075 -0.22523592 -0.27829497 -0.2352712 -0.16214158 -2602.075 0 573600 -2602.075 -2602.075 -0.00013594732 -0.0010474219 -0.0011598434 0.0017994233 -2602.075 0 573700 -2602.075 -2602.075 1.5523742e-08 3.7909721e-09 8.8617632e-08 -4.5837377e-08 -2602.075 0 573741 -2602.075 -2602.075 -4.3617162e-07 -1.3641304e-06 6.2110151e-07 -5.6548596e-07 -2602.075 0 Loop time of 1.48583 on 1 procs for 750 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 = -2601.98228443 -2602.07496153 -2602.07496153 Force two-norm initial, final = 18.6825 1.11483e-09 Force max component initial, final = 17.2573 9.11501e-10 Final line search alpha, max atom move = 1 9.11501e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 73.19 Neigh | 0.21124 | 0.21124 | 0.21124 | 0.0 | 14.22 Comm | 0.057146 | 0.057146 | 0.057146 | 0.0 | 3.85 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.05 Other | | 0.1289 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 202 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 : 573741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573741 -2603.0674 -2603.0674 -7488.957 3884.0175 -4369.5539 -21981.335 -2603.0674 0 573800 -2603.132 -2603.132 -172.03072 189.34523 -1080.3936 374.95619 -2603.132 0 573900 -2603.1336 -2603.1336 -11.569369 -35.308781 -41.909652 42.510325 -2603.1336 0 574000 -2603.1336 -2603.1336 -125.29654 -91.828308 -169.11576 -114.94555 -2603.1336 0 574100 -2603.1336 -2603.1336 0.12435626 4.4048826 -3.9324044 -0.099409393 -2603.1336 0 574200 -2603.1336 -2603.1336 -3.0349191 -2.6342136 -4.2011822 -2.2693614 -2603.1336 0 574300 -2603.1336 -2603.1336 0.11623223 0.27965616 -0.25790398 0.3269445 -2603.1336 0 574324 -2603.1336 -2603.1336 -0.17343427 -0.64995847 -0.094492241 0.22414791 -2603.1336 0 Loop time of 1.12444 on 1 procs for 583 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 = -2603.06741648 -2603.13363458 -2603.13363458 Force two-norm initial, final = 16.0268 0.000619245 Force max component initial, final = 14.69 0.000434167 Final line search alpha, max atom move = 1 0.000434167 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75684 | 0.75684 | 0.75684 | 0.0 | 67.31 Neigh | 0.22716 | 0.22716 | 0.22716 | 0.0 | 20.20 Comm | 0.045798 | 0.045798 | 0.045798 | 0.0 | 4.07 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.09382 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 182 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 : 574324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574324 -2603.7429 -2603.7429 -4494.1008 3788.0074 -4003.7692 -13266.54 -2603.7429 0 574400 -2603.7669 -2603.7669 -218.25801 -355.24258 -688.524 388.99257 -2603.7669 0 574500 -2603.7674 -2603.7674 22.703266 14.257308 31.815471 22.037019 -2603.7674 0 574600 -2603.7674 -2603.7674 28.348253 72.442613 43.67374 -31.071593 -2603.7674 0 574700 -2603.7674 -2603.7674 -1.1603072 -1.7213018 -0.071749493 -1.6878704 -2603.7674 0 574729 -2603.7674 -2603.7674 -0.27546135 -1.7739501 -0.052108848 0.99967493 -2603.7674 0 Loop time of 0.875756 on 1 procs for 405 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 = -2603.74294612 -2603.76740017 -2603.76740017 Force two-norm initial, final = 10.0947 0.00142994 Force max component initial, final = 8.86342 0.00118481 Final line search alpha, max atom move = 1 0.00118481 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57804 | 0.57804 | 0.57804 | 0.0 | 66.00 Neigh | 0.18879 | 0.18879 | 0.18879 | 0.0 | 21.56 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 3.92 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Other | | 0.07402 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 168 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 : 574729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574729 -2603.7807 -2603.7807 -63.218307 3408.4966 -3134.4837 -463.66783 -2603.7807 0 574800 -2603.7809 -2603.7809 28.121372 28.762774 15.473223 40.128118 -2603.7809 0 574900 -2603.7809 -2603.7809 -0.11875228 0.44517744 -2.3855906 1.5841563 -2603.7809 0 575000 -2603.7809 -2603.7809 1.057791 1.4728791 0.050598746 1.6498952 -2603.7809 0 575074 -2603.7809 -2603.7809 -0.15729402 0.206137 0.20412884 -0.8821479 -2603.7809 0 Loop time of 1.17008 on 1 procs for 345 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 = -2603.78072862 -2603.78094847 -2603.78094847 Force two-norm initial, final = 3.11117 0.00066401 Force max component initial, final = 2.27685 0.000589272 Final line search alpha, max atom move = 1 0.000589272 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89403 | 0.89403 | 0.89403 | 0.0 | 76.41 Neigh | 0.083566 | 0.083566 | 0.083566 | 0.0 | 7.14 Comm | 0.066917 | 0.066917 | 0.066917 | 0.0 | 5.72 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.03 Other | | 0.1251 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575074 -2603.0912 -2603.0912 5114.489 2457.7882 -1589.011 14474.69 -2603.0912 0 575100 -2603.115 -2603.115 -3287.7068 -3020.4791 -3154.9235 -3687.7177 -2603.115 0 575200 -2603.1175 -2603.1175 88.956351 181.39244 -4.6407553 90.117365 -2603.1175 0 575300 -2603.1175 -2603.1175 -2.8827011 9.7258639 -27.676121 9.3021536 -2603.1175 0 575400 -2603.1175 -2603.1175 -16.62713 -12.49981 -29.332863 -8.0487176 -2603.1175 0 575500 -2603.1175 -2603.1175 2.2627912 6.968626 2.4140469 -2.5942993 -2603.1175 0 575600 -2603.1175 -2603.1175 -0.46346944 -0.3326906 -0.55896241 -0.4987553 -2603.1175 0 575700 -2603.1175 -2603.1175 0.0026618474 -0.042582245 0.013224583 0.037343204 -2603.1175 0 575800 -2603.1175 -2603.1175 -7.7277838e-05 -9.6794123e-05 -5.7648856e-05 -7.7390533e-05 -2603.1175 0 575843 -2603.1175 -2603.1175 -2.2383232e-05 -1.9998582e-05 -2.5925062e-05 -2.1226051e-05 -2603.1175 0 Loop time of 1.52706 on 1 procs for 769 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 = -2603.09122697 -2603.11751923 -2603.11751923 Force two-norm initial, final = 10.4449 2.89834e-08 Force max component initial, final = 9.66896 1.73213e-08 Final line search alpha, max atom move = 1 1.73213e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 72.97 Neigh | 0.20208 | 0.20208 | 0.20208 | 0.0 | 13.23 Comm | 0.071184 | 0.071184 | 0.071184 | 0.0 | 4.66 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.1385 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 170 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 : 575843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575843 -2601.8034 -2601.8034 9668.2488 1323.3653 -299.08862 27980.47 -2601.8034 0 575900 -2601.8942 -2601.8942 -301.41759 -711.00153 -429.98801 236.73677 -2601.8942 0 576000 -2601.8968 -2601.8968 -9.1118914 -30.490814 7.314542 -4.1594022 -2601.8968 0 576100 -2601.8968 -2601.8968 -9.1058671 33.228661 -24.834421 -35.711841 -2601.8968 0 576200 -2601.8968 -2601.8968 2.5326298 -4.6081889 3.9835256 8.2225526 -2601.8968 0 576300 -2601.8968 -2601.8968 -0.47104687 0.24687264 -0.41621988 -1.2437934 -2601.8968 0 576380 -2601.8968 -2601.8968 0.73567568 0.20024647 1.0109299 0.99585067 -2601.8968 0 Loop time of 1.06979 on 1 procs for 537 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 = -2601.80343149 -2601.89683259 -2601.89683259 Force two-norm initial, final = 19.8521 0.00103574 Force max component initial, final = 18.694 0.000675624 Final line search alpha, max atom move = 1 0.000675624 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74563 | 0.74563 | 0.74563 | 0.0 | 69.70 Neigh | 0.19129 | 0.19129 | 0.19129 | 0.0 | 17.88 Comm | 0.043223 | 0.043223 | 0.043223 | 0.0 | 4.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.08889 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 178 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 : 576380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576380 -2600.1884 -2600.1884 12648.543 -302.89735 847.50143 37401.024 -2600.1884 0 576400 -2600.3278 -2600.3278 3082.5715 3097.9889 1014.9269 5134.7987 -2600.3278 0 576500 -2600.3447 -2600.3447 -23.798212 -285.95948 546.69479 -332.12994 -2600.3447 0 576600 -2600.3455 -2600.3455 -42.298551 -7.8720313 -22.578022 -96.445601 -2600.3455 0 576700 -2600.3456 -2600.3456 16.789736 30.950362 -10.507777 29.926623 -2600.3456 0 576800 -2600.3456 -2600.3456 0.48926525 1.6059602 0.31568306 -0.4538475 -2600.3456 0 576900 -2600.3456 -2600.3456 -0.20097593 -0.61883855 1.2800812 -1.2641705 -2600.3456 0 576953 -2600.3456 -2600.3456 0.32199734 0.49349616 0.11910908 0.35338679 -2600.3456 0 Loop time of 1.20244 on 1 procs for 573 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 = -2600.18840716 -2600.34555284 -2600.34555284 Force two-norm initial, final = 26.4766 0.000504551 Force max component initial, final = 24.9962 0.000330002 Final line search alpha, max atom move = 1 0.000330002 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79113 | 0.79113 | 0.79113 | 0.0 | 65.79 Neigh | 0.25046 | 0.25046 | 0.25046 | 0.0 | 20.83 Comm | 0.048799 | 0.048799 | 0.048799 | 0.0 | 4.06 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.05 Other | | 0.1113 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 221 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 : 576953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576953 -2598.494 -2598.494 13962.69 -1057.3479 1460.5372 41484.88 -2598.494 0 577000 -2598.6748 -2598.6748 -770.2068 -1377.0125 -1197.2304 263.6225 -2598.6748 0 577100 -2598.6814 -2598.6814 237.30681 556.12967 447.19146 -291.40069 -2598.6814 0 577200 -2598.6815 -2598.6815 -122.71899 -154.85104 -83.254514 -130.05141 -2598.6815 0 577300 -2598.6815 -2598.6815 -11.324463 42.275077 -31.468092 -44.780373 -2598.6815 0 577400 -2598.6815 -2598.6815 3.5580026 2.4127238 3.3709569 4.890327 -2598.6815 0 577500 -2598.6815 -2598.6815 -0.80313861 -3.716873 -21.87566 23.183117 -2598.6815 0 577600 -2598.6815 -2598.6815 0.4164915 0.73867009 0.67133339 -0.16052897 -2598.6815 0 577700 -2598.6815 -2598.6815 0.0041764212 0.0066701668 0.0024000539 0.003459043 -2598.6815 0 577724 -2598.6815 -2598.6815 0.00034162699 -0.0016769419 0.0030958345 -0.00039401163 -2598.6815 0 Loop time of 1.63827 on 1 procs for 771 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 = -2598.49403553 -2598.68150318 -2598.68150318 Force two-norm initial, final = 29.3605 2.38965e-06 Force max component initial, final = 27.7374 2.07081e-06 Final line search alpha, max atom move = 1 2.07081e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1048 | 1.1048 | 1.1048 | 0.0 | 67.44 Neigh | 0.3405 | 0.3405 | 0.3405 | 0.0 | 20.78 Comm | 0.06226 | 0.06226 | 0.06226 | 0.0 | 3.80 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1297 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 248 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 : 577724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577724 -2596.8773 -2596.8773 13661.621 -1997.7345 1692.54 41290.057 -2596.8773 0 577800 -2597.0585 -2597.0585 40.423976 10.710585 84.492469 26.068874 -2597.0585 0 577900 -2597.0601 -2597.0601 -25.151222 -86.124533 -44.800656 55.471522 -2597.0601 0 578000 -2597.0602 -2597.0602 22.471266 -7.6258971 36.027645 39.012049 -2597.0602 0 578100 -2597.0602 -2597.0602 -2.1951956 15.212344 -10.91415 -10.883781 -2597.0602 0 578200 -2597.0602 -2597.0602 -0.63676914 -2.0034254 -1.7862015 1.8793195 -2597.0602 0 578300 -2597.0602 -2597.0602 -0.00099789816 -0.012121115 -0.020185052 0.029312473 -2597.0602 0 578400 -2597.0602 -2597.0602 8.7880546e-05 8.5674686e-05 0.0001078152 7.0151757e-05 -2597.0602 0 578500 -2597.0602 -2597.0602 -1.5225781e-06 -1.4850083e-06 -2.8373956e-06 -2.4533041e-07 -2597.0602 0 578523 -2597.0602 -2597.0602 1.6891995e-07 2.5748005e-07 2.6163833e-07 -1.2358531e-08 -2597.0602 0 Loop time of 1.57795 on 1 procs for 799 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 = -2596.87728541 -2597.06018456 -2597.06018456 Force two-norm initial, final = 29.2307 2.51313e-10 Force max component initial, final = 27.6206 1.75096e-10 Final line search alpha, max atom move = 1 1.75096e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 69.78 Neigh | 0.2453 | 0.2453 | 0.2453 | 0.0 | 15.55 Comm | 0.076355 | 0.076355 | 0.076355 | 0.0 | 4.84 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.1541 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 203 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 : 578523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578523 -2596.441 -2596.441 4775.187 1111.6632 -1293.8095 14507.707 -2596.441 0 578600 -2596.4649 -2596.4649 -122.80689 -203.63899 -189.92538 25.143708 -2596.4649 0 578700 -2596.4652 -2596.4652 -0.69846792 -43.757396 53.423805 -11.761813 -2596.4652 0 578800 -2596.4652 -2596.4652 -2.1925623 -4.5120803 3.0755691 -5.1411755 -2596.4652 0 578900 -2596.4652 -2596.4652 -2.8911656 3.0676947 -9.716117 -2.0250745 -2596.4652 0 579000 -2596.4652 -2596.4652 -0.086790065 -1.0707482 -1.2852687 2.0956467 -2596.4652 0 579100 -2596.4652 -2596.4652 -0.0040097151 0.0053019307 0.010211307 -0.027542383 -2596.4652 0 579172 -2596.4652 -2596.4652 -0.00064618342 -0.0044455074 0.00088086126 0.0016260959 -2596.4652 0 Loop time of 1.26737 on 1 procs for 649 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 = -2596.44103175 -2596.46523933 -2596.46523933 Force two-norm initial, final = 10.3071 5.36358e-06 Force max component initial, final = 9.70959 2.97578e-06 Final line search alpha, max atom move = 1 2.97578e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92291 | 0.92291 | 0.92291 | 0.0 | 72.82 Neigh | 0.19335 | 0.19335 | 0.19335 | 0.0 | 15.26 Comm | 0.04675 | 0.04675 | 0.04675 | 0.0 | 3.69 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.1034 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 156 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 : 579172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579172 -2594.8083 -2594.8083 12916.456 -2127.9737 1354.1801 39523.162 -2594.8083 0 579200 -2594.9597 -2594.9597 4411.7101 5155.7479 1745.5524 6333.8299 -2594.9597 0 579300 -2594.9718 -2594.9718 27.886037 86.351459 49.975231 -52.66858 -2594.9718 0 579400 -2594.9718 -2594.9718 23.304373 -6.3044748 57.898644 18.318951 -2594.9718 0 579500 -2594.9719 -2594.9719 24.872721 40.944023 20.276147 13.397992 -2594.9719 0 579600 -2594.9719 -2594.9719 -0.13944141 -1.2503823 -0.39259545 1.2246535 -2594.9719 0 579700 -2594.9719 -2594.9719 0.1274306 0.40468582 -0.029245233 0.0068511999 -2594.9719 0 579800 -2594.9719 -2594.9719 0.021450552 0.020547247 -0.040007129 0.083811538 -2594.9719 0 579900 -2594.9719 -2594.9719 -0.0029142444 0.0090337637 0.010567393 -0.02834389 -2594.9719 0 580000 -2594.9719 -2594.9719 6.8054621e-06 5.3790233e-06 -2.3567207e-06 1.7394084e-05 -2594.9719 0 580023 -2594.9719 -2594.9719 -1.205859e-06 -1.1986175e-06 -1.3147472e-06 -1.1042122e-06 -2594.9719 0 Loop time of 1.79695 on 1 procs for 851 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 = -2594.80827122 -2594.9718635 -2594.9718635 Force two-norm initial, final = 27.9255 1.98024e-09 Force max component initial, final = 26.4567 8.80474e-10 Final line search alpha, max atom move = 1 8.80474e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3412 | 1.3412 | 1.3412 | 0.0 | 74.64 Neigh | 0.20867 | 0.20867 | 0.20867 | 0.0 | 11.61 Comm | 0.072699 | 0.072699 | 0.072699 | 0.0 | 4.05 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.05 Other | | 0.1733 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 183 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 : 580023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580023 -2593.5532 -2593.5532 11011.491 -2486.0352 1147.2114 34373.298 -2593.5532 0 580100 -2593.6764 -2593.6764 -42.272076 341.09766 -849.80724 381.89335 -2593.6764 0 580200 -2593.6784 -2593.6784 20.571202 -51.133263 38.600155 74.246713 -2593.6784 0 580300 -2593.6785 -2593.6785 -97.002096 -52.235285 -225.76101 -13.009991 -2593.6785 0 580400 -2593.6785 -2593.6785 -3.7070101 -5.3310769 6.1443972 -11.934351 -2593.6785 0 580500 -2593.6785 -2593.6785 -0.54889107 -0.52138773 -0.41268754 -0.71259793 -2593.6785 0 580600 -2593.6785 -2593.6785 -0.076599878 -0.043283954 -0.042118433 -0.14439725 -2593.6785 0 580628 -2593.6785 -2593.6785 -0.4742018 0.17805882 -0.73172443 -0.86893979 -2593.6785 0 Loop time of 1.64661 on 1 procs for 605 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 = -2593.55320185 -2593.67846752 -2593.67846752 Force two-norm initial, final = 24.3141 0.000818947 Force max component initial, final = 23.0208 0.000581943 Final line search alpha, max atom move = 1 0.000581943 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1161 | 1.1161 | 1.1161 | 0.0 | 67.78 Neigh | 0.34659 | 0.34659 | 0.34659 | 0.0 | 21.05 Comm | 0.058221 | 0.058221 | 0.058221 | 0.0 | 3.54 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.05 Other | | 0.1247 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 208 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 : 580628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580628 -2592.5041 -2592.5041 9184.1173 -2452.4417 1034.3761 28970.417 -2592.5041 0 580700 -2592.593 -2592.593 893.25893 3042.9302 942.14254 -1305.296 -2592.593 0 580800 -2592.5941 -2592.5941 -72.728583 116.74827 -278.57205 -56.361965 -2592.5941 0 580900 -2592.5942 -2592.5942 -29.425126 -48.822123 4.747639 -44.200893 -2592.5942 0 581000 -2592.5942 -2592.5942 -2.9078903 -4.8893489 1.3541054 -5.1884275 -2592.5942 0 581100 -2592.5942 -2592.5942 -4.077745 -11.367218 0.82938346 -1.6954003 -2592.5942 0 581200 -2592.5942 -2592.5942 -0.51112842 -0.66573265 -0.28963338 -0.57801924 -2592.5942 0 581300 -2592.5942 -2592.5942 -0.032251298 -0.093273528 -0.041702777 0.038222412 -2592.5942 0 581341 -2592.5942 -2592.5942 -8.383112e-05 0.0061822865 -0.008423636 0.0019898562 -2592.5942 0 Loop time of 1.76599 on 1 procs for 713 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 = -2592.50407243 -2592.59418613 -2592.59418613 Force two-norm initial, final = 20.5049 1.03598e-05 Force max component initial, final = 19.4107 5.64589e-06 Final line search alpha, max atom move = 1 5.64589e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 70.40 Neigh | 0.25203 | 0.25203 | 0.25203 | 0.0 | 14.27 Comm | 0.092963 | 0.092963 | 0.092963 | 0.0 | 5.26 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.04 Other | | 0.1767 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 216 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 : 581341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581341 -2591.6591 -2591.6591 7405.4388 -2174.2821 919.71441 23470.884 -2591.6591 0 581400 -2591.7176 -2591.7176 -1282.8303 -1095.8511 -1589.1481 -1163.4918 -2591.7176 0 581500 -2591.7188 -2591.7188 -137.66567 33.826134 -113.8613 -332.96186 -2591.7188 0 581600 -2591.7189 -2591.7189 4.4562934 7.7220455 29.310022 -23.663187 -2591.7189 0 581700 -2591.7189 -2591.7189 0.0099256417 0.21872958 -0.27362501 0.084672354 -2591.7189 0 581715 -2591.7189 -2591.7189 -0.52726716 -0.27173464 -0.79053337 -0.51953347 -2591.7189 0 Loop time of 0.777759 on 1 procs for 374 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 = -2591.6590777 -2591.71885962 -2591.71885962 Force two-norm initial, final = 16.6178 0.000934082 Force max component initial, final = 15.7318 0.000530018 Final line search alpha, max atom move = 1 0.000530018 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47668 | 0.47668 | 0.47668 | 0.0 | 61.29 Neigh | 0.20219 | 0.20219 | 0.20219 | 0.0 | 26.00 Comm | 0.035181 | 0.035181 | 0.035181 | 0.0 | 4.52 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.05 Other | | 0.06322 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 186 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 : 581715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581715 -2591.0113 -2591.0113 5669.6029 -1731.5283 656.31 18084.027 -2591.0113 0 581800 -2591.0464 -2591.0464 -105.8932 189.37536 -155.20579 -351.84918 -2591.0464 0 581900 -2591.0471 -2591.0471 -16.296516 -51.645056 5.226195 -2.4706859 -2591.0471 0 582000 -2591.0471 -2591.0471 -2.6791187 -1.9053241 6.0432287 -12.175261 -2591.0471 0 582100 -2591.0471 -2591.0471 -0.49817465 3.1147245 3.0808962 -7.6901447 -2591.0471 0 582200 -2591.0471 -2591.0471 0.25477175 0.14963017 0.38152232 0.23316276 -2591.0471 0 582300 -2591.0471 -2591.0471 -0.11205882 -0.1067572 -0.072246124 -0.15717314 -2591.0471 0 582400 -2591.0471 -2591.0471 0.0030428705 -0.0092423049 0.015441108 0.0029298086 -2591.0471 0 582500 -2591.0471 -2591.0471 0.00045110219 -0.00083748253 -0.0016572851 0.0038480742 -2591.0471 0 582536 -2591.0471 -2591.0471 -0.017758606 -0.031538574 -0.013197107 -0.0085401385 -2591.0471 0 Loop time of 1.72927 on 1 procs for 821 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 = -2591.01133326 -2591.04707824 -2591.04707824 Force two-norm initial, final = 12.7966 2.49836e-05 Force max component initial, final = 12.1249 2.11516e-05 Final line search alpha, max atom move = 1 2.11516e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2449 | 1.2449 | 1.2449 | 0.0 | 71.99 Neigh | 0.24288 | 0.24288 | 0.24288 | 0.0 | 14.04 Comm | 0.075287 | 0.075287 | 0.075287 | 0.0 | 4.35 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.05 Other | | 0.1651 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 116 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 : 582536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582536 -2590.5553 -2590.5553 3931.1768 -1374.4656 432.68595 12735.31 -2590.5553 0 582600 -2590.5725 -2590.5725 -219.32268 -376.13752 -343.95463 62.124109 -2590.5725 0 582700 -2590.5733 -2590.5733 -18.133191 1.4877001 -6.3427379 -49.544535 -2590.5733 0 582800 -2590.5733 -2590.5733 -9.6857439 -5.3330425 -15.057327 -8.6668621 -2590.5733 0 582900 -2590.5733 -2590.5733 -14.324431 -14.495553 -18.676634 -9.801105 -2590.5733 0 583000 -2590.5733 -2590.5733 -0.0017287322 0.0019934379 -0.1112636 0.10408396 -2590.5733 0 583100 -2590.5733 -2590.5733 -0.0033303706 -0.0026975784 -0.0053185919 -0.0019749413 -2590.5733 0 583200 -2590.5733 -2590.5733 -1.8270401e-06 -5.0322601e-07 -5.776597e-07 -4.4002345e-06 -2590.5733 0 583300 -2590.5733 -2590.5733 3.5056329e-06 4.4951629e-06 2.6292554e-06 3.3924805e-06 -2590.5733 0 583400 -2590.5733 -2590.5733 -4.9463461e-08 -7.3174539e-08 -2.2227967e-08 -5.2987876e-08 -2590.5733 0 583442 -2590.5733 -2590.5733 1.1358984e-07 8.2238113e-08 1.6109561e-07 9.7435787e-08 -2590.5733 0 Loop time of 2.07139 on 1 procs for 906 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.55528556 -2590.57328001 -2590.57328001 Force two-norm initial, final = 9.01686 1.41196e-10 Force max component initial, final = 8.54083 1.08054e-10 Final line search alpha, max atom move = 1 1.08054e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5342 | 1.5342 | 1.5342 | 0.0 | 74.07 Neigh | 0.20205 | 0.20205 | 0.20205 | 0.0 | 9.75 Comm | 0.086481 | 0.086481 | 0.086481 | 0.0 | 4.18 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.05 Other | | 0.2473 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583442 -2590.2853 -2590.2853 2351.5193 -747.32103 277.68939 7524.1895 -2590.2853 0 583500 -2590.2916 -2590.2916 -22.912834 -90.249376 -48.369956 69.880828 -2590.2916 0 583600 -2590.2917 -2590.2917 -0.16615235 -24.991351 25.469465 -0.97657094 -2590.2917 0 583700 -2590.2917 -2590.2917 -1.822788 -6.3772517 0.77069201 0.13819577 -2590.2917 0 583800 -2590.2917 -2590.2917 -1.9884596 -1.1830753 -2.3125968 -2.4697066 -2590.2917 0 583900 -2590.2917 -2590.2917 -0.35942366 -0.34726005 0.20362154 -0.93463248 -2590.2917 0 584000 -2590.2917 -2590.2917 0.0011595714 -0.10336907 0.15573718 -0.04888939 -2590.2917 0 584100 -2590.2917 -2590.2917 0.0060314266 0.041759189 -0.028208601 0.0045436915 -2590.2917 0 584200 -2590.2917 -2590.2917 -0.004100397 -0.0038499528 -0.0040005474 -0.0044506908 -2590.2917 0 584300 -2590.2917 -2590.2917 -3.7978314e-06 -3.7979548e-05 -1.0772058e-05 3.7358111e-05 -2590.2917 0 584302 -2590.2917 -2590.2917 1.043005e-05 4.3896358e-06 2.0262176e-05 6.6383393e-06 -2590.2917 0 Loop time of 1.76345 on 1 procs for 860 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 = -2590.2853427 -2590.29172809 -2590.29172809 Force two-norm initial, final = 5.3223 1.56304e-08 Force max component initial, final = 5.04692 1.35924e-08 Final line search alpha, max atom move = 1 1.35924e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3765 | 1.3765 | 1.3765 | 0.0 | 78.06 Neigh | 0.14298 | 0.14298 | 0.14298 | 0.0 | 8.11 Comm | 0.068859 | 0.068859 | 0.068859 | 0.0 | 3.90 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.174 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 120 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 : 584302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584302 -2590.1995 -2590.1995 762.48359 -223.85386 105.5635 2405.7411 -2590.1995 0 584400 -2590.2002 -2590.2002 13.054737 29.499015 -9.6005484 19.265744 -2590.2002 0 584500 -2590.2002 -2590.2002 -2.3303695 -1.6020566 -2.3323134 -3.0567385 -2590.2002 0 584600 -2590.2002 -2590.2002 1.518365 1.1160925 1.5596996 1.879303 -2590.2002 0 584700 -2590.2002 -2590.2002 -0.0061049609 -0.0071515278 -0.0060531155 -0.0051102393 -2590.2002 0 584800 -2590.2002 -2590.2002 -3.3051852e-05 -4.8295033e-05 -1.9139483e-05 -3.172104e-05 -2590.2002 0 584881 -2590.2002 -2590.2002 4.1525036e-08 5.5035041e-08 5.6918821e-08 1.2621247e-08 -2590.2002 0 Loop time of 1.43248 on 1 procs for 579 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 = -2590.19949837 -2590.20017854 -2590.20017854 Force two-norm initial, final = 1.70442 7.5568e-11 Force max component initial, final = 1.61385 3.81842e-11 Final line search alpha, max atom move = 1 3.81842e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 76.72 Neigh | 0.14456 | 0.14456 | 0.14456 | 0.0 | 10.09 Comm | 0.045042 | 0.045042 | 0.045042 | 0.0 | 3.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.1431 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 108 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 : 584881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584881 -2590.2959 -2590.2959 -745.78495 301.8254 -92.611325 -2446.5689 -2590.2959 0 584900 -2590.2965 -2590.2965 -277.22538 -722.86894 16.9309 -125.73809 -2590.2965 0 585000 -2590.2966 -2590.2966 20.072599 31.497028 23.588805 5.1319652 -2590.2966 0 585100 -2590.2966 -2590.2966 -6.5699315 -11.094532 2.1732177 -10.788481 -2590.2966 0 585200 -2590.2966 -2590.2966 -0.24490687 0.4261475 1.4357643 -2.5966324 -2590.2966 0 585300 -2590.2966 -2590.2966 -0.0014010864 0.013593907 0.0071198629 -0.024917029 -2590.2966 0 585399 -2590.2966 -2590.2966 0.00056235655 0.00075058651 0.0014635333 -0.00052705019 -2590.2966 0 Loop time of 1.2809 on 1 procs for 518 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 = -2590.29585302 -2590.2965583 -2590.2965583 Force two-norm initial, final = 1.73606 1.38556e-06 Force max component initial, final = 1.6413 9.8179e-07 Final line search alpha, max atom move = 1 9.8179e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99221 | 0.99221 | 0.99221 | 0.0 | 77.46 Neigh | 0.11268 | 0.11268 | 0.11268 | 0.0 | 8.80 Comm | 0.043414 | 0.043414 | 0.043414 | 0.0 | 3.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.1317 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62635 ave 62635 max 62635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62635 Ave neighs/atom = 539.957 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585399 -2590.5752 -2590.5752 -2217.5821 786.15986 -198.22116 -7240.685 -2590.5752 0 585400 -2590.5756 -2590.5756 1173.8132 1729.4376 1401.1215 390.88037 -2590.5756 0 585500 -2590.5814 -2590.5814 60.605197 -145.25252 -11.164001 338.23211 -2590.5814 0 585600 -2590.5815 -2590.5815 -0.54642835 2.2867317 -4.4437359 0.51771916 -2590.5815 0 585700 -2590.5815 -2590.5815 -2.9401731 -3.7809889 -4.5109412 -0.52858906 -2590.5815 0 585800 -2590.5815 -2590.5815 1.9464379 2.4413635 1.3696856 2.0282646 -2590.5815 0 585900 -2590.5815 -2590.5815 -0.0003205448 -0.00035163841 -0.002501561 0.001891565 -2590.5815 0 586000 -2590.5815 -2590.5815 -2.824893e-05 0.00042265577 -0.00097291955 0.00046551698 -2590.5815 0 586100 -2590.5815 -2590.5815 -5.8780242e-07 -9.851176e-07 -4.8326168e-07 -2.9502798e-07 -2590.5815 0 586104 -2590.5815 -2590.5815 1.0330711e-06 9.7215147e-07 7.7174587e-07 1.3553159e-06 -2590.5815 0 Loop time of 2.15159 on 1 procs for 705 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 = -2590.57522828 -2590.58147536 -2590.58147536 Force two-norm initial, final = 5.12578 1.37266e-09 Force max component initial, final = 4.85729 9.09191e-10 Final line search alpha, max atom move = 1 9.09191e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5695 | 1.5695 | 1.5695 | 0.0 | 72.95 Neigh | 0.22157 | 0.22157 | 0.22157 | 0.0 | 10.30 Comm | 0.089464 | 0.089464 | 0.089464 | 0.0 | 4.16 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.04 Other | | 0.2699 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 136 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 : 586104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586104 -2591.0414 -2591.0414 -3696.7633 1266.6748 -398.82619 -11958.138 -2591.0414 0 586200 -2591.0585 -2591.0585 88.601172 198.15772 22.005796 45.64 -2591.0585 0 586300 -2591.0587 -2591.0587 -9.1010625 -30.086274 7.5277644 -4.7446779 -2591.0587 0 586400 -2591.0587 -2591.0587 -1.9987645 0.24086358 -0.41358821 -5.8235689 -2591.0587 0 586500 -2591.0587 -2591.0587 -0.82516025 -1.9915271 0.55888417 -1.0428378 -2591.0587 0 586600 -2591.0587 -2591.0587 -0.25086383 -0.58132507 0.8021914 -0.97345783 -2591.0587 0 586700 -2591.0587 -2591.0587 -0.17999152 -0.3774485 0.024405867 -0.18693193 -2591.0587 0 586800 -2591.0587 -2591.0587 -0.040727217 -0.038363696 -0.049852776 -0.033965178 -2591.0587 0 586900 -2591.0587 -2591.0587 -8.6094416e-05 0.00017610472 -0.00025356044 -0.00018082753 -2591.0587 0 586963 -2591.0587 -2591.0587 6.2525723e-07 3.4771056e-06 -5.5446443e-06 3.9433103e-06 -2591.0587 0 Loop time of 2.06954 on 1 procs for 859 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 = -2591.04139874 -2591.05869634 -2591.05869634 Force two-norm initial, final = 8.4627 5.36249e-09 Force max component initial, final = 8.02107 3.71855e-09 Final line search alpha, max atom move = 1 3.71855e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4419 | 1.4419 | 1.4419 | 0.0 | 69.67 Neigh | 0.34446 | 0.34446 | 0.34446 | 0.0 | 16.64 Comm | 0.071849 | 0.071849 | 0.071849 | 0.0 | 3.47 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.05 Other | | 0.2101 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 184 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 : 586963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586963 -2591.699 -2591.699 -5249.5784 1411.9217 -610.28208 -16550.375 -2591.699 0 587000 -2591.7305 -2591.7305 -1317.7556 -382.48802 483.33293 -4054.1117 -2591.7305 0 587100 -2591.7327 -2591.7327 261.81336 410.25407 136.26452 238.92148 -2591.7327 0 587200 -2591.7328 -2591.7328 -25.551733 -50.558524 -10.477957 -15.618717 -2591.7328 0 587300 -2591.7328 -2591.7328 9.3544008 34.488422 15.194417 -21.619637 -2591.7328 0 587400 -2591.7328 -2591.7328 0.73063495 -0.56933644 -0.016378175 2.7776195 -2591.7328 0 587500 -2591.7328 -2591.7328 0.24149179 0.12078691 0.13685837 0.46683008 -2591.7328 0 587564 -2591.7328 -2591.7328 0.030129469 0.030003395 0.019855016 0.040529995 -2591.7328 0 Loop time of 1.52624 on 1 procs for 601 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 = -2591.69896269 -2591.73279271 -2591.73279271 Force two-norm initial, final = 11.696 3.98589e-05 Force max component initial, final = 11.0994 2.71812e-05 Final line search alpha, max atom move = 1 2.71812e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1161 | 1.1161 | 1.1161 | 0.0 | 73.13 Neigh | 0.22296 | 0.22296 | 0.22296 | 0.0 | 14.61 Comm | 0.079659 | 0.079659 | 0.079659 | 0.0 | 5.22 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.04 Other | | 0.1067 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 206 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 : 587564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587564 -2592.5546 -2592.5546 -6689.9936 1749.5166 -827.51094 -20991.987 -2592.5546 0 587600 -2592.6063 -2592.6063 -46.458856 -9.9746408 105.79564 -235.19757 -2592.6063 0 587700 -2592.6102 -2592.6102 48.185769 181.15937 57.030199 -93.632265 -2592.6102 0 587800 -2592.6102 -2592.6102 22.540122 57.246277 -9.1903619 19.564452 -2592.6102 0 587900 -2592.6102 -2592.6102 -18.645517 -33.956923 15.990025 -37.969652 -2592.6102 0 588000 -2592.6102 -2592.6102 -12.028549 -32.140727 9.2516011 -13.196521 -2592.6102 0 588100 -2592.6102 -2592.6102 0.063740851 0.068998684 0.051808727 0.070415142 -2592.6102 0 588200 -2592.6102 -2592.6102 0.0050050734 0.017521081 0.0028120565 -0.0053179175 -2592.6102 0 588300 -2592.6102 -2592.6102 2.5713199e-05 0.00032421169 0.00033869898 -0.00058577107 -2592.6102 0 588332 -2592.6102 -2592.6102 1.6995706e-05 3.7818499e-05 -2.24748e-06 1.5416099e-05 -2592.6102 0 Loop time of 1.87547 on 1 procs for 768 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 = -2592.55459631 -2592.61020424 -2592.61020424 Force two-norm initial, final = 14.8388 2.75663e-08 Force max component initial, final = 14.0747 2.53477e-08 Final line search alpha, max atom move = 1 2.53477e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.341 | 1.341 | 1.341 | 0.0 | 71.50 Neigh | 0.24519 | 0.24519 | 0.24519 | 0.0 | 13.07 Comm | 0.080026 | 0.080026 | 0.080026 | 0.0 | 4.27 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.08 Other | | 0.2075 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 174 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 : 588332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588332 -2593.6135 -2593.6135 -8065.0964 1932.0614 -895.70473 -25231.646 -2593.6135 0 588400 -2593.6934 -2593.6934 -1219.8931 -324.97836 -1861.9413 -1472.7595 -2593.6934 0 588500 -2593.6955 -2593.6955 -386.20031 -319.1677 -379.9364 -459.49682 -2593.6955 0 588600 -2593.6956 -2593.6956 34.317791 111.58204 30.220512 -38.849179 -2593.6956 0 588700 -2593.6956 -2593.6956 4.2494483 6.6687554 2.8345177 3.245072 -2593.6956 0 588800 -2593.6956 -2593.6956 -0.31971521 -2.5731327 -0.48568541 2.0996725 -2593.6956 0 588900 -2593.6956 -2593.6956 -0.001710457 -0.011022673 0.0035782765 0.0023130257 -2593.6956 0 589000 -2593.6956 -2593.6956 -0.00015481944 3.5574238e-05 -0.00068743097 0.00018739842 -2593.6956 0 589100 -2593.6956 -2593.6956 1.5074617e-06 2.8209695e-06 1.1854483e-06 5.1596736e-07 -2593.6956 0 589192 -2593.6956 -2593.6956 1.7016906e-07 -7.0343904e-09 2.756426e-07 2.4189897e-07 -2593.6956 0 Loop time of 2.34396 on 1 procs for 860 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 = -2593.61345092 -2593.69558811 -2593.69558811 Force two-norm initial, final = 17.8322 2.80587e-10 Force max component initial, final = 16.912 1.84692e-10 Final line search alpha, max atom move = 1 1.84692e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6665 | 1.6665 | 1.6665 | 0.0 | 71.10 Neigh | 0.24007 | 0.24007 | 0.24007 | 0.0 | 10.24 Comm | 0.09076 | 0.09076 | 0.09076 | 0.0 | 3.87 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.04 Other | | 0.3455 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 166 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 : 589192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589192 -2594.8779 -2594.8779 -9531.607 1880.5332 -1234.0685 -29241.286 -2594.8779 0 589200 -2594.9542 -2594.9542 -882.17988 -1311.0309 1487.8407 -2823.3495 -2594.9542 0 589300 -2594.9905 -2594.9905 -43.480349 122.74044 -264.52898 11.347493 -2594.9905 0 589400 -2594.9907 -2594.9907 -7.1152401 63.825026 -61.794279 -23.376468 -2594.9907 0 589500 -2594.9908 -2594.9908 13.98944 22.520387 -15.105977 34.553909 -2594.9908 0 589600 -2594.9908 -2594.9908 1.6195744 1.5739354 1.9758295 1.3089581 -2594.9908 0 589700 -2594.9908 -2594.9908 -0.071764351 0.12551999 0.025923651 -0.3667367 -2594.9908 0 589800 -2594.9908 -2594.9908 -0.065109007 -0.11580518 -0.18090336 0.10138152 -2594.9908 0 589900 -2594.9908 -2594.9908 0.00018939246 0.00018233227 0.00063384718 -0.00024800209 -2594.9908 0 590000 -2594.9908 -2594.9908 3.207093e-05 2.624914e-05 3.0974502e-05 3.8989147e-05 -2594.9908 0 590100 -2594.9908 -2594.9908 -3.154396e-08 -6.479352e-08 -8.6632298e-09 -2.1175131e-08 -2594.9908 0 590120 -2594.9908 -2594.9908 -2.2125806e-08 -6.1244696e-08 -1.5557757e-09 -3.5769451e-09 -2594.9908 0 Loop time of 1.88914 on 1 procs for 928 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 = -2594.87792049 -2594.99075408 -2594.99075408 Force two-norm initial, final = 20.6613 4.9839e-11 Force max component initial, final = 19.5921 4.10143e-11 Final line search alpha, max atom move = 1 4.10143e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3697 | 1.3697 | 1.3697 | 0.0 | 72.50 Neigh | 0.2807 | 0.2807 | 0.2807 | 0.0 | 14.86 Comm | 0.067805 | 0.067805 | 0.067805 | 0.0 | 3.59 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.05 Other | | 0.1697 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 202 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 : 590120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590120 -2596.3402 -2596.3402 -10671.188 1837.9445 -1128.1545 -32723.355 -2596.3402 0 590200 -2596.4812 -2596.4812 -403.00071 367.76051 -1899.1236 322.36097 -2596.4812 0 590300 -2596.484 -2596.484 10.317081 -2.801103 15.276781 18.475564 -2596.484 0 590400 -2596.484 -2596.484 -14.762635 -21.214272 -5.3735293 -17.700102 -2596.484 0 590500 -2596.4841 -2596.4841 4.2317091 1.3236482 5.8437206 5.5277585 -2596.4841 0 590600 -2596.4841 -2596.4841 1.0317181 0.8097467 0.44579769 1.8396098 -2596.4841 0 590700 -2596.4841 -2596.4841 0.5882795 0.83721788 1.2483887 -0.32076805 -2596.4841 0 590800 -2596.4841 -2596.4841 0.5040145 0.48523435 0.9652727 0.061536434 -2596.4841 0 590900 -2596.4841 -2596.4841 -0.034933295 -0.27410896 0.056508324 0.11280075 -2596.4841 0 591000 -2596.4841 -2596.4841 0.0022428644 0.001519363 0.0029485318 0.0022606984 -2596.4841 0 591064 -2596.4841 -2596.4841 1.1146737e-05 0.0026203013 -9.6861785e-05 -0.0024899993 -2596.4841 0 Loop time of 2.41815 on 1 procs for 944 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 = -2596.34019189 -2596.4840557 -2596.4840557 Force two-norm initial, final = 23.1126 2.57897e-06 Force max component initial, final = 21.9155 1.75386e-06 Final line search alpha, max atom move = 1 1.75386e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8768 | 1.8768 | 1.8768 | 0.0 | 77.61 Neigh | 0.24245 | 0.24245 | 0.24245 | 0.0 | 10.03 Comm | 0.079851 | 0.079851 | 0.079851 | 0.0 | 3.30 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.04 Other | | 0.2177 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 187 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 : 591064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591064 -2597.9698 -2597.9698 -11533.761 1371.3621 -1016.1805 -34956.463 -2597.9698 0 591100 -2598.1284 -2598.1284 -149.25239 1615.9594 -1827.4223 -236.29421 -2598.1284 0 591200 -2598.1379 -2598.1379 -18.314028 100.56039 -344.99429 189.49182 -2598.1379 0 591300 -2598.1382 -2598.1382 -83.366189 -75.96101 -63.535367 -110.60219 -2598.1382 0 591400 -2598.1382 -2598.1382 -13.290607 -34.224093 23.237597 -28.885326 -2598.1382 0 591500 -2598.1382 -2598.1382 -16.648486 4.6713774 -20.970469 -33.646367 -2598.1382 0 591600 -2598.1382 -2598.1382 1.1517541 3.376383 -1.4221661 1.5010453 -2598.1382 0 591700 -2598.1382 -2598.1382 2.4619718 5.5258349 2.0171346 -0.15705419 -2598.1382 0 591800 -2598.1382 -2598.1382 -0.20456984 -0.012302529 0.015509168 -0.61691617 -2598.1382 0 591900 -2598.1382 -2598.1382 -0.036815546 0.014003601 -0.16036464 0.035914399 -2598.1382 0 592000 -2598.1382 -2598.1382 -0.065105063 -0.24874167 0.20673529 -0.15330881 -2598.1382 0 592100 -2598.1382 -2598.1382 0.1462201 0.12975245 0.17544189 0.13346595 -2598.1382 0 592200 -2598.1382 -2598.1382 -0.00024501825 -0.00080923935 0.00020358565 -0.00012940104 -2598.1382 0 592300 -2598.1382 -2598.1382 -1.4625886e-06 4.0879341e-06 -7.1348406e-06 -1.3408594e-06 -2598.1382 0 592333 -2598.1382 -2598.1382 -2.7029182e-08 1.8156297e-08 -1.1698476e-07 1.7740922e-08 -2598.1382 0 Loop time of 2.75601 on 1 procs for 1269 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 = -2597.96979109 -2598.1381842 -2598.1381842 Force two-norm initial, final = 24.6999 1.37762e-10 Force max component initial, final = 23.3996 7.82734e-11 Final line search alpha, max atom move = 1 7.82734e-11 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9856 | 1.9856 | 1.9856 | 0.0 | 72.05 Neigh | 0.37693 | 0.37693 | 0.37693 | 0.0 | 13.68 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 4.21 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.05 Other | | 0.2758 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 228 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 : 592333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592333 -2599.695 -2599.695 -11941.496 681.97506 -792.26066 -35714.203 -2599.695 0 592400 -2599.8697 -2599.8697 2338.0589 1279.8621 2864.3166 2869.9979 -2599.8697 0 592500 -2599.874 -2599.874 -26.082049 221.97356 -25.234682 -274.98502 -2599.874 0 592600 -2599.8742 -2599.8742 -7.4693552 9.206301 -36.630707 5.0163403 -2599.8742 0 592700 -2599.8742 -2599.8742 15.008271 17.29883 18.969542 8.7564404 -2599.8742 0 592800 -2599.8742 -2599.8742 1.8518907 1.0212824 -5.6193897 10.153779 -2599.8742 0 592900 -2599.8742 -2599.8742 -1.4229522 -1.7038258 -0.30452443 -2.2605063 -2599.8742 0 593000 -2599.8742 -2599.8742 -2.1426116 -1.6389367 -4.0027068 -0.78619131 -2599.8742 0 593100 -2599.8742 -2599.8742 -0.0017140303 0.00071297844 0.00066042688 -0.0065154962 -2599.8742 0 593200 -2599.8742 -2599.8742 -7.7204362e-07 -2.8182962e-06 -3.8484442e-06 4.3506095e-06 -2599.8742 0 593239 -2599.8742 -2599.8742 7.6280172e-07 2.0056991e-06 -6.1701247e-07 8.9971857e-07 -2599.8742 0 Loop time of 2.1436 on 1 procs for 906 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 = -2599.69495536 -2599.87418624 -2599.87418624 Force two-norm initial, final = 25.2414 1.54962e-09 Force max component initial, final = 23.8946 1.34106e-09 Final line search alpha, max atom move = 1 1.34106e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.543 | 1.543 | 1.543 | 0.0 | 71.98 Neigh | 0.35329 | 0.35329 | 0.35329 | 0.0 | 16.48 Comm | 0.066437 | 0.066437 | 0.066437 | 0.0 | 3.10 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.05 Other | | 0.1796 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 220 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 : 593239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593239 -2601.392 -2601.392 -11541.126 -287.80063 -325.20631 -34010.371 -2601.392 0 593300 -2601.5508 -2601.5508 -1691.1037 369.75543 -2994.8134 -2448.2531 -2601.5508 0 593400 -2601.5559 -2601.5559 -56.61603 -19.15872 -17.583069 -133.1063 -2601.5559 0 593500 -2601.5559 -2601.5559 12.279171 68.115404 -51.676087 20.398195 -2601.5559 0 593600 -2601.556 -2601.556 -0.81450173 1.4893856 -1.6283014 -2.3045894 -2601.556 0 593700 -2601.556 -2601.556 -0.033988956 0.5442699 -0.29835339 -0.34788338 -2601.556 0 593752 -2601.556 -2601.556 -0.11229701 0.0083323655 -0.28906075 -0.056162634 -2601.556 0 Loop time of 1.17284 on 1 procs for 513 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 = -2601.39199878 -2601.55596405 -2601.55596405 Force two-norm initial, final = 24.0477 0.000240961 Force max component initial, final = 22.743 0.000193213 Final line search alpha, max atom move = 1 0.000193213 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78027 | 0.78027 | 0.78027 | 0.0 | 66.53 Neigh | 0.24744 | 0.24744 | 0.24744 | 0.0 | 21.10 Comm | 0.042939 | 0.042939 | 0.042939 | 0.0 | 3.66 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.05 Other | | 0.1015 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 174 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 : 593752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593752 -2602.8645 -2602.8645 -9861.6277 -1568.1768 653.74099 -28670.447 -2602.8645 0 593800 -2602.9747 -2602.9747 -790.40536 1343.7739 -2668.0388 -1046.9512 -2602.9747 0 593900 -2602.9805 -2602.9805 25.834054 115.35743 -78.070022 40.214757 -2602.9805 0 594000 -2602.9806 -2602.9806 39.437107 78.926737 -18.68093 58.065514 -2602.9806 0 594100 -2602.9806 -2602.9806 -1.2576532 3.4030857 0.23595608 -7.4120014 -2602.9806 0 594200 -2602.9806 -2602.9806 3.3532046 5.8492088 -7.0014225 11.211828 -2602.9806 0 594300 -2602.9806 -2602.9806 -5.005923 -16.694745 -1.0502207 2.7271965 -2602.9806 0 594400 -2602.9806 -2602.9806 0.0083459471 -0.020825705 -0.24970462 0.29556817 -2602.9806 0 594500 -2602.9806 -2602.9806 -0.24960838 -0.17711198 -0.33373593 -0.23797722 -2602.9806 0 594600 -2602.9806 -2602.9806 -5.4888114e-05 3.900195e-05 -0.00034540388 0.00014173759 -2602.9806 0 594700 -2602.9806 -2602.9806 -1.2213109e-07 -6.0509444e-07 -5.0945402e-08 2.8964657e-07 -2602.9806 0 594735 -2602.9806 -2602.9806 -1.280207e-08 -1.4629536e-07 4.7476751e-07 -3.6687835e-07 -2602.9806 0 Loop time of 2.01006 on 1 procs for 983 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 = -2602.86446575 -2602.98063374 -2602.98063374 Force two-norm initial, final = 20.3157 4.14984e-10 Force max component initial, final = 19.163 3.17209e-10 Final line search alpha, max atom move = 1 3.17209e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.497 | 1.497 | 1.497 | 0.0 | 74.47 Neigh | 0.25077 | 0.25077 | 0.25077 | 0.0 | 12.48 Comm | 0.082134 | 0.082134 | 0.082134 | 0.0 | 4.09 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.1788 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 196 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 : 594735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594735 -2603.8641 -2603.8641 -6488.4535 -2854.6031 2021.2902 -18632.048 -2603.8641 0 594800 -2603.9121 -2603.9121 -488.09924 -494.23551 -1315.4442 345.38201 -2603.9121 0 594900 -2603.913 -2603.913 1.0684103 -17.782972 15.332623 5.6555805 -2603.913 0 595000 -2603.913 -2603.913 27.198723 14.132543 59.419617 8.0440075 -2603.913 0 595100 -2603.913 -2603.913 -1.4261729 -1.2110343 -6.9936781 3.9261938 -2603.913 0 595200 -2603.913 -2603.913 0.3597276 0.056056501 -0.25477663 1.2779029 -2603.913 0 595214 -2603.913 -2603.913 0.30189549 0.24529464 0.2627998 0.39759204 -2603.913 0 Loop time of 0.940137 on 1 procs for 479 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 = -2603.86408412 -2603.91304526 -2603.91304526 Force two-norm initial, final = 13.4172 0.00036926 Force max component initial, final = 12.4486 0.000265659 Final line search alpha, max atom move = 1 0.000265659 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 65.06 Neigh | 0.20902 | 0.20902 | 0.20902 | 0.0 | 22.23 Comm | 0.040847 | 0.040847 | 0.040847 | 0.0 | 4.34 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.06 Other | | 0.07798 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 190 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 : 595214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595214 -2604.1816 -2604.1816 -2074.8717 -4109.8412 3365.3535 -5480.1274 -2604.1816 0 595300 -2604.1858 -2604.1858 -68.398657 -17.205409 -31.544488 -156.44607 -2604.1858 0 595400 -2604.1858 -2604.1858 -12.63251 -24.648764 -0.99993021 -12.248837 -2604.1858 0 595500 -2604.1858 -2604.1858 -0.97360267 -0.66317598 0.098507171 -2.3561392 -2604.1858 0 595600 -2604.1858 -2604.1858 0.25842631 0.29654367 0.16222718 0.31650808 -2604.1858 0 595700 -2604.1858 -2604.1858 -0.03621267 -0.060881873 -0.0025765744 -0.045179564 -2604.1858 0 595800 -2604.1858 -2604.1858 0.14599156 0.15494725 0.0762528 0.20677463 -2604.1858 0 595900 -2604.1858 -2604.1858 0.0016421495 -0.024328262 0.0075349142 0.021719796 -2604.1858 0 596000 -2604.1858 -2604.1858 -0.00013578403 -0.00046255459 0.00018561526 -0.00013041277 -2604.1858 0 596100 -2604.1858 -2604.1858 -5.7650371e-06 0.0003261754 -0.00022565135 -0.00011781917 -2604.1858 0 596200 -2604.1858 -2604.1858 -1.2334788e-05 4.8062033e-05 -0.0001049262 1.9859799e-05 -2604.1858 0 596300 -2604.1858 -2604.1858 -1.2076852e-07 -5.568047e-07 -6.4675737e-07 8.4125652e-07 -2604.1858 0 596357 -2604.1858 -2604.1858 3.1212018e-07 3.1430733e-07 6.0693538e-07 1.5117845e-08 -2604.1858 0 Loop time of 2.1768 on 1 procs for 1143 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 = -2604.18159294 -2604.18583504 -2604.18583504 Force two-norm initial, final = 5.26285 4.62851e-10 Force max component initial, final = 3.66055 4.05348e-10 Final line search alpha, max atom move = 1 4.05348e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6954 | 1.6954 | 1.6954 | 0.0 | 77.88 Neigh | 0.16085 | 0.16085 | 0.16085 | 0.0 | 7.39 Comm | 0.089562 | 0.089562 | 0.089562 | 0.0 | 4.11 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.05 Other | | 0.2295 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596357 -2603.7896 -2603.7896 2711.9008 -5148.2773 4781.1026 8502.8771 -2603.7896 0 596400 -2603.7988 -2603.7988 98.65071 -15.308299 -31.768347 343.02878 -2603.7988 0 596500 -2603.7994 -2603.7994 5.1159606 17.736602 8.7476173 -11.136337 -2603.7994 0 596600 -2603.7994 -2603.7994 -3.3379878 -14.516314 15.35818 -10.85583 -2603.7994 0 596700 -2603.7994 -2603.7994 -8.011509 2.4151445 -15.599215 -10.850456 -2603.7994 0 596800 -2603.7994 -2603.7994 -0.2719127 -0.58786458 -0.22483543 -0.0030380957 -2603.7994 0 596890 -2603.7994 -2603.7994 -0.13777366 -0.055242235 -0.22354102 -0.13453773 -2603.7994 0 Loop time of 1.08964 on 1 procs for 533 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 = -2603.78957673 -2603.79942575 -2603.79942575 Force two-norm initial, final = 7.64412 0.000410534 Force max component initial, final = 5.67923 0.000149304 Final line search alpha, max atom move = 1 0.000149304 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75311 | 0.75311 | 0.75311 | 0.0 | 69.12 Neigh | 0.19065 | 0.19065 | 0.19065 | 0.0 | 17.50 Comm | 0.040821 | 0.040821 | 0.040821 | 0.0 | 3.75 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.05 Other | | 0.1044 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 144 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 : 596890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596890 -2602.8654 -2602.8654 6655.9702 -5542.0658 5680.665 19829.311 -2602.8654 0 596900 -2602.9044 -2602.9044 -2937.9274 -4362.5364 3959.6523 -8410.8981 -2602.9044 0 597000 -2602.9145 -2602.9145 -105.84964 -98.169661 -145.31235 -74.066899 -2602.9145 0 597100 -2602.9146 -2602.9146 -20.858888 -11.546419 3.2131117 -54.243359 -2602.9146 0 597200 -2602.9147 -2602.9147 -6.6993737 -14.936918 5.8128659 -10.974069 -2602.9147 0 597300 -2602.9147 -2602.9147 -2.0590163 -5.1463292 -0.38805371 -0.64266594 -2602.9147 0 597400 -2602.9147 -2602.9147 0.33163078 0.53056542 0.10804604 0.35628089 -2602.9147 0 597500 -2602.9147 -2602.9147 -0.22603748 -0.54472921 -0.22349458 0.090111358 -2602.9147 0 597600 -2602.9147 -2602.9147 -0.51477932 -0.34795116 -0.40284428 -0.79354251 -2602.9147 0 597700 -2602.9147 -2602.9147 -2.7735535e-05 -0.00010161176 -0.00018321867 0.00020162382 -2602.9147 0 597784 -2602.9147 -2602.9147 -1.9753252e-06 -7.7009618e-06 -2.2095173e-05 2.387016e-05 -2602.9147 0 Loop time of 1.59953 on 1 procs for 894 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 = -2602.86541071 -2602.9146534 -2602.9146534 Force two-norm initial, final = 15.0333 2.36656e-08 Force max component initial, final = 13.2456 1.59438e-08 Final line search alpha, max atom move = 1 1.59438e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 75.50 Neigh | 0.17087 | 0.17087 | 0.17087 | 0.0 | 10.68 Comm | 0.07462 | 0.07462 | 0.07462 | 0.0 | 4.67 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1453 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 158 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 : 597784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597784 -2601.6757 -2601.6757 9242.6369 -5241.3927 5911.2975 27058.006 -2601.6757 0 597800 -2601.7474 -2601.7474 732.30654 1639.0788 1735.0054 -1177.1646 -2601.7474 0 597900 -2601.7608 -2601.7608 264.21344 -68.239825 557.89946 302.98069 -2601.7608 0 598000 -2601.761 -2601.761 -10.485247 -6.2323503 -4.0371546 -21.186236 -2601.761 0 598100 -2601.761 -2601.761 -9.4685719 -4.5180702 15.196176 -39.083821 -2601.761 0 598200 -2601.761 -2601.761 2.8378259 2.4087157 1.4624233 4.6423388 -2601.761 0 598300 -2601.761 -2601.761 -0.3896755 0.30294921 -0.33669661 -1.1352791 -2601.761 0 598400 -2601.761 -2601.761 -0.38654297 -0.21566634 -0.48388821 -0.46007437 -2601.761 0 598500 -2601.761 -2601.761 0.070912045 0.60160176 0.4533327 -0.84219832 -2601.761 0 598600 -2601.761 -2601.761 0.009005949 0.016471878 0.021499033 -0.010953064 -2601.761 0 598700 -2601.761 -2601.761 -2.4917836e-06 -2.3737089e-05 -2.0880513e-06 1.8349789e-05 -2601.761 0 598800 -2601.761 -2601.761 -1.1714735e-05 -1.9879818e-05 -5.4753433e-06 -9.7890443e-06 -2601.761 0 598900 -2601.761 -2601.761 -3.8872755e-08 -1.3027684e-07 1.0939618e-07 -9.5737607e-08 -2601.761 0 598922 -2601.761 -2601.761 -4.454491e-08 8.9115142e-08 -8.4923809e-08 -1.3782606e-07 -2601.761 0 Loop time of 2.77713 on 1 procs for 1138 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.67567585 -2601.7610048 -2601.7610048 Force two-norm initial, final = 19.862 2.27289e-10 Force max component initial, final = 18.0783 9.20797e-11 Final line search alpha, max atom move = 1 9.20797e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9988 | 1.9988 | 1.9988 | 0.0 | 71.97 Neigh | 0.41174 | 0.41174 | 0.41174 | 0.0 | 14.83 Comm | 0.12481 | 0.12481 | 0.12481 | 0.0 | 4.49 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.05 Other | | 0.2401 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 182 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 : 598922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598922 -2600.4358 -2600.4358 9862.2707 -4965.4744 5570.2846 28982.002 -2600.4358 0 599000 -2600.5319 -2600.5319 -353.09818 -986.69142 -727.96427 655.36115 -2600.5319 0 599100 -2600.5328 -2600.5328 244.69883 -376.64693 842.60351 268.13991 -2600.5328 0 599200 -2600.5328 -2600.5328 26.809922 45.599553 48.549961 -13.719748 -2600.5328 0 599300 -2600.5328 -2600.5328 -8.2466747 -1.9252496 -6.9197862 -15.894988 -2600.5328 0 599400 -2600.5328 -2600.5328 -6.2982757 -8.9386994 -0.73249856 -9.223629 -2600.5328 0 599500 -2600.5328 -2600.5328 -1.1611225 -0.48376051 -1.3470692 -1.6525378 -2600.5328 0 599600 -2600.5328 -2600.5328 0.043510465 0.084969101 0.046733327 -0.001171035 -2600.5328 0 599700 -2600.5328 -2600.5328 0.0035031333 -0.0043999558 0.0063025964 0.0086067592 -2600.5328 0 599800 -2600.5328 -2600.5328 -0.031998531 -0.033920549 -0.025562172 -0.036512871 -2600.5328 0 599900 -2600.5328 -2600.5328 -0.00021985248 -0.00021701878 -0.00019453944 -0.00024799921 -2600.5328 0 599983 -2600.5328 -2600.5328 -3.2736005e-07 -3.0119016e-07 -5.9695483e-07 -8.3935169e-08 -2600.5328 0 Loop time of 2.26034 on 1 procs for 1061 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 = -2600.43579423 -2600.53283094 -2600.53283094 Force two-norm initial, final = 21.1158 1.78628e-09 Force max component initial, final = 19.3699 4.45711e-10 Final line search alpha, max atom move = 1 4.45711e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6054 | 1.6054 | 1.6054 | 0.0 | 71.02 Neigh | 0.31651 | 0.31651 | 0.31651 | 0.0 | 14.00 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 4.49 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.06 Other | | 0.2355 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 256 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 : 599983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599983 -2599.2787 -2599.2787 9541.2527 -4424.9397 4877.8128 28170.885 -2599.2787 0 600000 -2599.3565 -2599.3565 -776.12037 -596.73436 -614.14891 -1117.4778 -2599.3565 0 600100 -2599.3677 -2599.3677 47.509303 -9.7915751 71.247611 81.071872 -2599.3677 0 600200 -2599.3678 -2599.3678 60.659567 61.159196 27.383665 93.435839 -2599.3678 0 600300 -2599.3678 -2599.3678 -2.7264451 -4.4515867 6.9029143 -10.630663 -2599.3678 0 600400 -2599.3678 -2599.3678 3.2412319 -8.6182077 22.30854 -3.9666366 -2599.3678 0 600500 -2599.3678 -2599.3678 -0.48891143 -1.1110145 1.0305265 -1.3862463 -2599.3678 0 600600 -2599.3678 -2599.3678 -0.0084345756 0.0050443098 -0.019525365 -0.010822672 -2599.3678 0 600700 -2599.3678 -2599.3678 -0.0043061637 -0.002678478 -0.0058738281 -0.0043661852 -2599.3678 0 600793 -2599.3678 -2599.3678 3.2707579e-07 -9.5449275e-08 5.598084e-07 5.1686826e-07 -2599.3678 0 Loop time of 2.67445 on 1 procs for 810 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 = -2599.27873848 -2599.36784533 -2599.36784533 Force two-norm initial, final = 20.3891 5.15849e-10 Force max component initial, final = 18.8343 3.74378e-10 Final line search alpha, max atom move = 1 3.74378e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9864 | 1.9864 | 1.9864 | 0.0 | 74.27 Neigh | 0.32262 | 0.32262 | 0.32262 | 0.0 | 12.06 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 5.17 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.04 Other | | 0.226 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 164 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 : 600793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600793 -2598.2743 -2598.2743 8359.0764 -3693.538 4102.5668 24668.2 -2598.2743 0 600800 -2598.3219 -2598.3219 1429.9285 1926.4711 -1028.7575 3392.0718 -2598.3219 0 600900 -2598.3431 -2598.3431 -43.917092 -48.288462 -3.4603564 -80.002457 -2598.3431 0 601000 -2598.3435 -2598.3435 89.192529 100.97732 122.00899 44.591285 -2598.3435 0 601100 -2598.3435 -2598.3435 -25.629424 0.23438306 -129.07652 51.953862 -2598.3435 0 601200 -2598.3435 -2598.3435 1.4247484 1.938252 1.4435484 0.89244483 -2598.3435 0 601300 -2598.3435 -2598.3435 0.23767201 11.011437 -7.9106634 -2.3877579 -2598.3435 0 601400 -2598.3435 -2598.3435 0.035202305 0.040989035 0.019220096 0.045397784 -2598.3435 0 601438 -2598.3435 -2598.3435 -0.010590653 -0.012583723 -0.0061708719 -0.013017363 -2598.3435 0 Loop time of 1.6836 on 1 procs for 645 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 = -2598.27426131 -2598.34349298 -2598.34349298 Force two-norm initial, final = 17.8265 1.39213e-05 Force max component initial, final = 16.4981 8.70576e-06 Final line search alpha, max atom move = 1 8.70576e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 72.94 Neigh | 0.22571 | 0.22571 | 0.22571 | 0.0 | 13.41 Comm | 0.091916 | 0.091916 | 0.091916 | 0.0 | 5.46 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.04 Other | | 0.1371 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 146 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 : 601438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601438 -2597.4556 -2597.4556 6893.8558 -2914.8806 3245.3974 20351.051 -2597.4556 0 601500 -2597.502 -2597.502 -175.58022 -74.934916 -239.60461 -212.20115 -2597.502 0 601600 -2597.5028 -2597.5028 1.3949995 10.613875 12.625529 -19.054405 -2597.5028 0 601700 -2597.5028 -2597.5028 -8.115655 -50.290401 -12.607963 38.551398 -2597.5028 0 601800 -2597.5028 -2597.5028 -3.308903 -11.084696 -0.027154591 1.1851414 -2597.5028 0 601900 -2597.5028 -2597.5028 0.71145128 1.4371661 0.62912324 0.068064545 -2597.5028 0 601910 -2597.5028 -2597.5028 0.33674366 -0.5646331 0.096849704 1.4780144 -2597.5028 0 Loop time of 1.08387 on 1 procs for 472 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 = -2597.45561447 -2597.50281361 -2597.50281361 Force two-norm initial, final = 14.6705 0.00125149 Force max component initial, final = 13.615 0.000988781 Final line search alpha, max atom move = 1 0.000988781 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7646 | 0.7646 | 0.7646 | 0.0 | 70.54 Neigh | 0.19131 | 0.19131 | 0.19131 | 0.0 | 17.65 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 3.55 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.05 Other | | 0.08888 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601910 -2596.8375 -2596.8375 5255.4218 -2198.8246 2441.5883 15523.502 -2596.8375 0 602000 -2596.8648 -2596.8648 82.947552 759.06756 -685.642 175.41709 -2596.8648 0 602100 -2596.8649 -2596.8649 -2.7775748 9.8641693 -40.439034 22.24214 -2596.8649 0 602200 -2596.8649 -2596.8649 0.011474602 1.1458955 0.79477937 -1.906251 -2596.8649 0 602300 -2596.865 -2596.865 0.84929602 0.86638407 1.1975173 0.48398669 -2596.865 0 602400 -2596.865 -2596.865 0.080663655 0.65663104 -1.0497654 0.63512534 -2596.865 0 602404 -2596.865 -2596.865 0.041511639 -0.33463474 0.81551185 -0.35634218 -2596.865 0 Loop time of 0.894338 on 1 procs for 494 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 = -2596.83749985 -2596.86495018 -2596.86495018 Force two-norm initial, final = 11.1733 0.00064908 Force max component initial, final = 10.388 0.000545823 Final line search alpha, max atom move = 1 0.000545823 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62797 | 0.62797 | 0.62797 | 0.0 | 70.22 Neigh | 0.14786 | 0.14786 | 0.14786 | 0.0 | 16.53 Comm | 0.037429 | 0.037429 | 0.037429 | 0.0 | 4.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.08038 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 133 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 : 602404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602404 -2596.4273 -2596.4273 3234.1889 -1703.5561 1474.6071 9931.5157 -2596.4273 0 602500 -2596.4393 -2596.4393 107.7615 36.873713 181.34676 105.06403 -2596.4393 0 602600 -2596.4393 -2596.4393 13.961225 12.762189 14.50132 14.620166 -2596.4393 0 602700 -2596.4393 -2596.4393 2.787593 0.74710763 5.1270312 2.4886402 -2596.4393 0 602800 -2596.4393 -2596.4393 -6.557935 -10.424382 -0.39042046 -8.8590027 -2596.4393 0 602877 -2596.4393 -2596.4393 0.015325488 -0.062422643 0.073270525 0.035128581 -2596.4393 0 Loop time of 1.09045 on 1 procs for 473 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 = -2596.42726415 -2596.43933415 -2596.43933415 Force two-norm initial, final = 7.19065 0.000148768 Force max component initial, final = 6.64731 4.90468e-05 Final line search alpha, max atom move = 1 4.90468e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71697 | 0.71697 | 0.71697 | 0.0 | 65.75 Neigh | 0.24062 | 0.24062 | 0.24062 | 0.0 | 22.07 Comm | 0.053673 | 0.053673 | 0.053673 | 0.0 | 4.92 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.05 Other | | 0.07858 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 144 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 : 602877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602877 -2596.2266 -2596.2266 1588.4945 -712.34735 715.94451 4761.8862 -2596.2266 0 602900 -2596.2293 -2596.2293 299.7085 315.38253 -139.67881 723.42176 -2596.2293 0 603000 -2596.2296 -2596.2296 -37.063163 -38.959675 -12.010424 -60.21939 -2596.2296 0 603100 -2596.2296 -2596.2296 -1.0066492 -4.6402368 3.5167956 -1.8965063 -2596.2296 0 603200 -2596.2296 -2596.2296 -2.7147086 1.9454013 -7.6243647 -2.4651624 -2596.2296 0 603244 -2596.2296 -2596.2296 -0.43459223 -0.42530305 -0.10317595 -0.77529769 -2596.2296 0 Loop time of 0.656382 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.22663639 -2596.22956955 -2596.22956955 Force two-norm initial, final = 3.44836 0.000716239 Force max component initial, final = 3.18762 0.000518985 Final line search alpha, max atom move = 1 0.000518985 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46063 | 0.46063 | 0.46063 | 0.0 | 70.18 Neigh | 0.10895 | 0.10895 | 0.10895 | 0.0 | 16.60 Comm | 0.027608 | 0.027608 | 0.027608 | 0.0 | 4.21 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.06 Other | | 0.05873 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603244 -2596.2343 -2596.2343 -24.943021 8.7833856 -9.9897531 -73.622697 -2596.2343 0 603300 -2596.2343 -2596.2343 -4.8146457 -6.119494 0.14644861 -8.4708916 -2596.2343 0 603400 -2596.2343 -2596.2343 -0.0088871509 -0.18404865 0.2085555 -0.05116831 -2596.2343 0 603500 -2596.2343 -2596.2343 -0.070646299 -0.12594758 -0.13620824 0.050216918 -2596.2343 0 603600 -2596.2343 -2596.2343 0.0019729428 0.0019581922 0.0019622574 0.0019983787 -2596.2343 0 603700 -2596.2343 -2596.2343 -1.0131915e-08 5.622128e-07 7.2623323e-07 -1.3188418e-06 -2596.2343 0 603741 -2596.2343 -2596.2343 2.6961375e-07 4.7126902e-07 1.5363658e-07 1.8393566e-07 -2596.2343 0 Loop time of 0.758101 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.23430206 -2596.23430257 -2596.23430257 Force two-norm initial, final = 0.0517486 3.96214e-10 Force max component initial, final = 0.0492864 3.15489e-10 Final line search alpha, max atom move = 1 3.15489e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63998 | 0.63998 | 0.63998 | 0.0 | 84.42 Neigh | 0.0064919 | 0.0064919 | 0.0064919 | 0.0 | 0.86 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 3.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.08238 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603741 -2596.4514 -2596.4514 -1629.0511 734.09236 -742.80851 -4878.4371 -2596.4514 0 603800 -2596.4544 -2596.4544 66.998311 146.76619 185.98373 -131.75499 -2596.4544 0 603900 -2596.4544 -2596.4544 10.677001 14.471419 1.3673461 16.192237 -2596.4544 0 604000 -2596.4545 -2596.4545 1.351351 0.64355821 1.1009318 2.3095628 -2596.4545 0 604100 -2596.4545 -2596.4545 2.3951674 1.438446 3.5739174 2.1731388 -2596.4545 0 604200 -2596.4545 -2596.4545 -0.004322448 0.0051788698 0.010411192 -0.028557406 -2596.4545 0 604300 -2596.4545 -2596.4545 -0.00014275913 -0.00075688291 -0.00041248971 0.00074109524 -2596.4545 0 604400 -2596.4545 -2596.4545 -1.7222698e-05 -1.8973923e-06 2.0106523e-05 -6.9877225e-05 -2596.4545 0 604417 -2596.4545 -2596.4545 8.3466183e-07 2.4849697e-06 -8.0766914e-07 8.2668493e-07 -2596.4545 0 Loop time of 1.09822 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 = -2596.45139062 -2596.45445523 -2596.45445523 Force two-norm initial, final = 3.52409 2.72797e-09 Force max component initial, final = 3.26585 1.66342e-09 Final line search alpha, max atom move = 1 1.66342e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83335 | 0.83335 | 0.83335 | 0.0 | 75.88 Neigh | 0.11506 | 0.11506 | 0.11506 | 0.0 | 10.48 Comm | 0.04432 | 0.04432 | 0.04432 | 0.0 | 4.04 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.1047 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 108 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 : 604417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604417 -2596.877 -2596.877 -3205.7096 1665.912 -1467.9301 -9815.1107 -2596.877 0 604500 -2596.8888 -2596.8888 -223.29687 -289.43952 152.36107 -532.81217 -2596.8888 0 604600 -2596.889 -2596.889 0.59790702 -44.716753 38.653425 7.8570488 -2596.889 0 604700 -2596.889 -2596.889 4.7221384 21.971295 15.884171 -23.689052 -2596.889 0 604800 -2596.889 -2596.889 -4.9038125 -7.6416243 -3.8859808 -3.1838325 -2596.889 0 604900 -2596.889 -2596.889 -0.19528139 -0.18934803 -0.095172715 -0.30132342 -2596.889 0 605000 -2596.889 -2596.889 -0.20912198 -0.25893278 -0.1876428 -0.18079036 -2596.889 0 605100 -2596.889 -2596.889 -0.31079306 -0.18558828 -0.45727522 -0.28951567 -2596.889 0 605200 -2596.889 -2596.889 -0.00380106 -0.022815184 0.030791772 -0.019379768 -2596.889 0 605300 -2596.889 -2596.889 -7.961253e-05 -0.00013908346 -0.00083184949 0.00073209536 -2596.889 0 605400 -2596.889 -2596.889 -9.6439833e-05 4.3393411e-05 -0.00036311316 3.0400253e-05 -2596.889 0 605500 -2596.889 -2596.889 1.1564207e-06 6.3925633e-06 -2.0006516e-06 -9.2264953e-07 -2596.889 0 605531 -2596.889 -2596.889 1.5925369e-06 2.7384001e-06 -7.9028616e-07 2.8294969e-06 -2596.889 0 Loop time of 1.90843 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.87701827 -2596.88903766 -2596.88903766 Force two-norm initial, final = 7.08605 2.69693e-09 Force max component initial, final = 6.57023 1.89408e-09 Final line search alpha, max atom move = 1 1.89408e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 75.56 Neigh | 0.19967 | 0.19967 | 0.19967 | 0.0 | 10.46 Comm | 0.077917 | 0.077917 | 0.077917 | 0.0 | 4.08 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.06 Other | | 0.1873 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 186 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 : 605531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605531 -2597.5086 -2597.5086 -4794.8415 2019.9457 -2108.8051 -14295.665 -2597.5086 0 605600 -2597.5341 -2597.5341 -540.13106 -771.01509 -400.59206 -448.78603 -2597.5341 0 605700 -2597.5347 -2597.5347 7.8016003 22.095582 -10.082503 11.391722 -2597.5347 0 605800 -2597.5348 -2597.5348 -11.083128 -31.922852 5.8991391 -7.2256704 -2597.5348 0 605900 -2597.5348 -2597.5348 -0.40092219 -1.5835034 2.319304 -1.9385671 -2597.5348 0 606000 -2597.5348 -2597.5348 -0.85162804 0.36171167 -0.95390913 -1.9626867 -2597.5348 0 606100 -2597.5348 -2597.5348 -0.24431426 -0.57384058 0.88732903 -1.0464312 -2597.5348 0 606200 -2597.5348 -2597.5348 -0.018528019 0.056412158 -0.077073811 -0.034922405 -2597.5348 0 606208 -2597.5348 -2597.5348 -0.048730187 0.12984772 -0.23489419 -0.041144082 -2597.5348 0 Loop time of 1.40567 on 1 procs for 677 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 = -2597.50856155 -2597.53475309 -2597.53475309 Force two-norm initial, final = 10.285 0.000191956 Force max component initial, final = 9.56823 0.000157188 Final line search alpha, max atom move = 1 0.000157188 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 71.55 Neigh | 0.19217 | 0.19217 | 0.19217 | 0.0 | 13.67 Comm | 0.050413 | 0.050413 | 0.050413 | 0.0 | 3.59 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.1564 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606208 -2598.3393 -2598.3393 -6105.0096 2780.9056 -2706.4706 -18389.464 -2598.3393 0 606300 -2598.3828 -2598.3828 927.58359 261.96667 1389.4211 1131.363 -2598.3828 0 606400 -2598.3835 -2598.3835 -21.314144 -87.208067 32.313845 -9.0482095 -2598.3835 0 606500 -2598.3835 -2598.3835 30.965749 20.732035 113.80005 -41.634843 -2598.3835 0 606600 -2598.3835 -2598.3835 0.47827375 2.4285503 -0.3079829 -0.6857462 -2598.3835 0 606700 -2598.3835 -2598.3835 -0.074199989 -0.0096276646 -0.11563876 -0.097333546 -2598.3835 0 606800 -2598.3835 -2598.3835 -0.076689868 0.033310341 -0.28715131 0.02377137 -2598.3835 0 606900 -2598.3835 -2598.3835 -0.008838859 -0.023385238 -0.017011924 0.013880585 -2598.3835 0 606935 -2598.3835 -2598.3835 -0.0007088269 -0.009062458 -0.0021538025 0.0090897798 -2598.3835 0 Loop time of 1.39302 on 1 procs for 727 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 = -2598.3393131 -2598.38354787 -2598.38354787 Force two-norm initial, final = 13.2504 1.84608e-05 Force max component initial, final = 12.3058 6.08279e-06 Final line search alpha, max atom move = 1 6.08279e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96227 | 0.96227 | 0.96227 | 0.0 | 69.08 Neigh | 0.25298 | 0.25298 | 0.25298 | 0.0 | 18.16 Comm | 0.055937 | 0.055937 | 0.055937 | 0.0 | 4.02 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.1208 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 196 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 : 606935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606935 -2599.3506 -2599.3506 -7461.637 3224.0515 -3598.1254 -22010.837 -2599.3506 0 607000 -2599.4136 -2599.4136 141.40015 135.86378 -20.783611 309.12028 -2599.4136 0 607100 -2599.4148 -2599.4148 -23.44254 17.606919 -68.591327 -19.343213 -2599.4148 0 607200 -2599.4148 -2599.4148 5.5716967 3.8605835 8.0912533 4.7632532 -2599.4148 0 607300 -2599.4148 -2599.4148 4.8202786 -2.7452028 20.686122 -3.480083 -2599.4148 0 607400 -2599.4148 -2599.4148 -0.49417288 -0.69463124 -0.30195779 -0.48592962 -2599.4148 0 607500 -2599.4148 -2599.4148 -0.0088739168 -0.013115975 -0.0053052871 -0.0082004884 -2599.4148 0 607579 -2599.4148 -2599.4148 0.00052834543 0.00050288633 0.00048768411 0.00059446584 -2599.4148 0 Loop time of 1.27078 on 1 procs for 644 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 = -2599.35055806 -2599.41481832 -2599.41481832 Force two-norm initial, final = 15.8835 9.44079e-07 Force max component initial, final = 14.7253 3.97712e-07 Final line search alpha, max atom move = 1 3.97712e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90673 | 0.90673 | 0.90673 | 0.0 | 71.35 Neigh | 0.17561 | 0.17561 | 0.17561 | 0.0 | 13.82 Comm | 0.049717 | 0.049717 | 0.049717 | 0.0 | 3.91 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.05 Other | | 0.1379 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62740 ave 62740 max 62740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62740 Ave neighs/atom = 540.862 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607579 -2600.5039 -2600.5039 -8320.2203 3819.7664 -4236.2868 -24544.141 -2600.5039 0 607600 -2600.5756 -2600.5756 2054.6899 3223.6869 595.46575 2344.9172 -2600.5756 0 607700 -2600.5855 -2600.5855 -326.99488 -697.59351 229.96298 -513.35411 -2600.5855 0 607800 -2600.5857 -2600.5857 -65.589988 -100.50137 -12.676269 -83.592327 -2600.5857 0 607900 -2600.5857 -2600.5857 -42.435013 -42.025003 -30.082546 -55.197489 -2600.5857 0 608000 -2600.5857 -2600.5857 -0.5027311 -0.55475519 -1.2176922 0.26425406 -2600.5857 0 608100 -2600.5857 -2600.5857 -0.025089818 -0.01667964 0.0066055831 -0.065195396 -2600.5857 0 608200 -2600.5857 -2600.5857 -0.002897493 -0.0075159841 -0.0020157734 0.00083927861 -2600.5857 0 608300 -2600.5857 -2600.5857 0.0026668719 0.0030838513 0.0029403787 0.0019763857 -2600.5857 0 608323 -2600.5857 -2600.5857 -0.00035165273 -0.0003262721 -0.00033647555 -0.00039221052 -2600.5857 0 Loop time of 1.63532 on 1 procs for 744 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 = -2600.50392542 -2600.58569148 -2600.58569148 Force two-norm initial, final = 17.7608 4.3804e-07 Force max component initial, final = 16.4151 2.62321e-07 Final line search alpha, max atom move = 1 2.62321e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 65.67 Neigh | 0.34159 | 0.34159 | 0.34159 | 0.0 | 20.89 Comm | 0.059 | 0.059 | 0.059 | 0.0 | 3.61 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.1598 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 540.931 Neighbor list builds = 218 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 : 608323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608323 -2601.7286 -2601.7286 -8591.9122 4276.1507 -4777.3403 -25274.547 -2601.7286 0 608400 -2601.8146 -2601.8146 -198.35457 95.181963 -135.26297 -554.98269 -2601.8146 0 608500 -2601.8167 -2601.8167 -32.484654 -29.313809 -46.012568 -22.127585 -2601.8167 0 608600 -2601.8167 -2601.8167 -14.493988 0.44228231 -23.730221 -20.194026 -2601.8167 0 608700 -2601.8167 -2601.8167 -0.82824886 2.9363679 -5.2159095 -0.20520496 -2601.8167 0 608800 -2601.8167 -2601.8167 0.7938919 1.6430593 1.3397473 -0.60113086 -2601.8167 0 608881 -2601.8167 -2601.8167 0.19666847 0.18976663 0.49161879 -0.091380018 -2601.8167 0 Loop time of 1.03885 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.72859489 -2601.81670452 -2601.81670452 Force two-norm initial, final = 18.3865 0.000392173 Force max component initial, final = 16.8978 0.000328594 Final line search alpha, max atom move = 1 0.000328594 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70818 | 0.70818 | 0.70818 | 0.0 | 68.17 Neigh | 0.19394 | 0.19394 | 0.19394 | 0.0 | 18.67 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 4.28 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.09155 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62804 ave 62804 max 62804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62804 Ave neighs/atom = 541.414 Neighbor list builds = 179 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 : 608881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608881 -2602.8913 -2602.8913 -7981.0586 4620.3952 -5109.12 -23454.451 -2602.8913 0 608900 -2602.9589 -2602.9589 -4322.6796 -3756.6479 -5961.8116 -3249.5792 -2602.9589 0 609000 -2602.9683 -2602.9683 91.677764 -389.01298 -173.69564 837.74191 -2602.9683 0 609100 -2602.9686 -2602.9686 -40.282064 15.886931 -133.6107 -3.1224177 -2602.9686 0 609200 -2602.9686 -2602.9686 97.659175 259.4804 -13.347925 46.845045 -2602.9686 0 609300 -2602.9686 -2602.9686 -1.2622987 1.9577598 -1.200945 -4.5437109 -2602.9686 0 609400 -2602.9686 -2602.9686 0.0045627234 -0.035722422 -0.0063903972 0.055800989 -2602.9686 0 609500 -2602.9686 -2602.9686 1.4702996e-05 0.00018083922 -0.00044640912 0.00030967889 -2602.9686 0 609600 -2602.9686 -2602.9686 7.4326737e-06 -4.4017166e-05 4.9141136e-05 1.7174051e-05 -2602.9686 0 609660 -2602.9686 -2602.9686 2.0871843e-07 1.5744713e-06 -1.5454987e-06 5.9718271e-07 -2602.9686 0 Loop time of 1.61655 on 1 procs for 779 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 = -2602.89128851 -2602.96860668 -2602.96860668 Force two-norm initial, final = 17.2318 1.54546e-09 Force max component initial, final = 15.6755 1.05177e-09 Final line search alpha, max atom move = 1 1.05177e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 69.85 Neigh | 0.26356 | 0.26356 | 0.26356 | 0.0 | 16.30 Comm | 0.089656 | 0.089656 | 0.089656 | 0.0 | 5.55 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.1331 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 200 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 : 609660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609660 -2603.7986 -2603.7986 -6106.62 4735.0317 -5108.2493 -17946.642 -2603.7986 0 609700 -2603.841 -2603.841 -379.55046 -395.55819 111.54107 -854.63426 -2603.841 0 609800 -2603.8437 -2603.8437 -77.267395 62.011084 -240.75751 -53.05576 -2603.8437 0 609900 -2603.8438 -2603.8438 14.250827 1.7495304 -15.220669 56.223619 -2603.8438 0 610000 -2603.8438 -2603.8438 -7.597526 -0.020596627 1.9484771 -24.720459 -2603.8438 0 610100 -2603.8438 -2603.8438 0.11690178 0.84392223 0.55960263 -1.0528195 -2603.8438 0 610200 -2603.8438 -2603.8438 0.20229186 0.084329693 0.098484762 0.42406112 -2603.8438 0 610300 -2603.8438 -2603.8438 -0.13429725 -0.10635557 -0.1496874 -0.14684877 -2603.8438 0 610315 -2603.8438 -2603.8438 -0.046315062 -0.048111642 0.024322366 -0.11515591 -2603.8438 0 Loop time of 1.18403 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.79860421 -2603.84378756 -2603.84378756 Force two-norm initial, final = 13.5402 9.15752e-05 Force max component initial, final = 11.9907 7.69437e-05 Final line search alpha, max atom move = 1 7.69437e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81089 | 0.81089 | 0.81089 | 0.0 | 68.49 Neigh | 0.21841 | 0.21841 | 0.21841 | 0.0 | 18.45 Comm | 0.050561 | 0.050561 | 0.050561 | 0.0 | 4.27 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.06 Other | | 0.1033 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 205 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 : 610315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610315 -2604.2057 -2604.2057 -2578.1815 4721.942 -4547.1321 -7909.3545 -2604.2057 0 610400 -2604.2145 -2604.2145 -51.088324 53.707623 -204.29054 -2.6820539 -2604.2145 0 610500 -2604.2146 -2604.2146 -7.2890978 -17.886209 23.735098 -27.716182 -2604.2146 0 610600 -2604.2146 -2604.2146 1.0667348 -1.0788758 2.6933112 1.585769 -2604.2146 0 610700 -2604.2146 -2604.2146 -0.38787904 -0.62770406 0.19711915 -0.7330522 -2604.2146 0 610800 -2604.2146 -2604.2146 0.0032064519 0.27353839 -0.02941745 -0.23450159 -2604.2146 0 610843 -2604.2146 -2604.2146 0.029896455 0.017926464 0.036369832 0.035393069 -2604.2146 0 Loop time of 1.02585 on 1 procs for 528 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.20567412 -2604.21463446 -2604.21463446 Force two-norm initial, final = 7.1149 4.29708e-05 Force max component initial, final = 5.28326 2.42947e-05 Final line search alpha, max atom move = 1 2.42947e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69084 | 0.69084 | 0.69084 | 0.0 | 67.34 Neigh | 0.20174 | 0.20174 | 0.20174 | 0.0 | 19.67 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 4.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.08974 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 168 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 : 610843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610843 -2603.9168 -2603.9168 2202.0505 4198.6757 -3567.648 5975.1238 -2603.9168 0 610900 -2603.9215 -2603.9215 54.140771 123.31287 41.399922 -2.2904752 -2603.9215 0 611000 -2603.9216 -2603.9216 5.0997641 -12.151937 16.350007 11.101222 -2603.9216 0 611100 -2603.9216 -2603.9216 -6.4366788 4.3003092 -25.374059 1.763713 -2603.9216 0 611200 -2603.9216 -2603.9216 -3.1871354 -1.287977 -5.4415657 -2.8318635 -2603.9216 0 611300 -2603.9216 -2603.9216 -0.18733131 0.16405442 -0.64043446 -0.08561389 -2603.9216 0 611400 -2603.9216 -2603.9216 -0.47312491 -0.72336284 -0.26734068 -0.42867122 -2603.9216 0 611430 -2603.9216 -2603.9216 -0.21639479 -0.28647105 -0.14136083 -0.22135247 -2603.9216 0 Loop time of 1.02101 on 1 procs for 587 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 = -2603.91678002 -2603.92159864 -2603.92159864 Force two-norm initial, final = 5.6129 0.000283379 Force max component initial, final = 3.99087 0.000191339 Final line search alpha, max atom move = 1 0.000191339 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74672 | 0.74672 | 0.74672 | 0.0 | 73.14 Neigh | 0.13433 | 0.13433 | 0.13433 | 0.0 | 13.16 Comm | 0.042427 | 0.042427 | 0.042427 | 0.0 | 4.16 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.09673 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 127 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 : 611430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611430 -2602.9161 -2602.9161 7505.4508 3343.4786 -2049.4185 21222.292 -2602.9161 0 611500 -2602.97 -2602.97 -382.26286 -957.58507 -384.71076 195.50726 -2602.97 0 611600 -2602.9709 -2602.9709 9.5559241 24.821734 29.696414 -25.850376 -2602.9709 0 611700 -2602.9709 -2602.9709 24.72637 18.667824 31.236197 24.275089 -2602.9709 0 611800 -2602.9709 -2602.9709 3.5686509 -0.71478 3.8005395 7.6201931 -2602.9709 0 611900 -2602.9709 -2602.9709 -0.082801352 -0.12557376 -0.26789849 0.14506819 -2602.9709 0 612000 -2602.9709 -2602.9709 -0.0024457992 -0.011557566 0.011008793 -0.0067886238 -2602.9709 0 612100 -2602.9709 -2602.9709 -1.244695e-05 -4.3831629e-06 6.6007161e-05 -9.8964848e-05 -2602.9709 0 612200 -2602.9709 -2602.9709 2.4439681e-05 3.9311067e-05 2.4662042e-05 9.3459332e-06 -2602.9709 0 612300 -2602.9709 -2602.9709 9.4903031e-10 -1.268816e-07 -1.3506068e-08 1.4323476e-07 -2602.9709 0 612331 -2602.9709 -2602.9709 -1.4339891e-07 -1.6426454e-07 -4.6080521e-07 1.9487302e-07 -2602.9709 0 Loop time of 1.7274 on 1 procs for 901 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 = -2602.91613731 -2602.9708975 -2602.9708975 Force two-norm initial, final = 15.2623 3.69207e-10 Force max component initial, final = 14.1757 3.07891e-10 Final line search alpha, max atom move = 1 3.07891e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2851 | 1.2851 | 1.2851 | 0.0 | 74.40 Neigh | 0.21248 | 0.21248 | 0.21248 | 0.0 | 12.30 Comm | 0.064395 | 0.064395 | 0.064395 | 0.0 | 3.73 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.06 Other | | 0.1641 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 172 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 : 612331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612331 -2601.4006 -2601.4006 11615.179 1929.5952 -692.0213 33607.964 -2601.4006 0 612400 -2601.5283 -2601.5283 -2876.8801 -1537.4611 -4659.5358 -2433.6432 -2601.5283 0 612500 -2601.5319 -2601.5319 -95.551911 -17.506893 -172.36509 -96.783755 -2601.5319 0 612600 -2601.5319 -2601.5319 -3.2386736 -6.0752604 -6.0640724 2.4233119 -2601.5319 0 612700 -2601.5319 -2601.5319 7.4714642 9.5050728 7.0287239 5.880596 -2601.5319 0 612800 -2601.5319 -2601.5319 -1.9102849 -3.6311903 0.22050338 -2.3201676 -2601.5319 0 612900 -2601.5319 -2601.5319 0.01584541 -0.0226119 0.035259477 0.034888653 -2601.5319 0 613000 -2601.5319 -2601.5319 0.00012812122 0.0032354593 -0.0029652831 0.00011418748 -2601.5319 0 613100 -2601.5319 -2601.5319 2.737541e-06 3.0135871e-06 2.6524463e-06 2.5465895e-06 -2601.5319 0 613200 -2601.5319 -2601.5319 -2.0336908e-07 4.8005504e-07 -7.8827067e-07 -3.0189161e-07 -2601.5319 0 613245 -2601.5319 -2601.5319 1.4418528e-08 5.7571027e-08 -2.9913845e-08 1.5598401e-08 -2601.5319 0 Loop time of 1.63196 on 1 procs for 914 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 = -2601.40058232 -2601.53192286 -2601.53192286 Force two-norm initial, final = 23.8502 6.50261e-11 Force max component initial, final = 22.4546 3.84836e-11 Final line search alpha, max atom move = 1 3.84836e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2232 | 1.2232 | 1.2232 | 0.0 | 74.96 Neigh | 0.16783 | 0.16783 | 0.16783 | 0.0 | 10.28 Comm | 0.063437 | 0.063437 | 0.063437 | 0.0 | 3.89 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.06 Other | | 0.1762 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 156 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 : 613245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613245 -2599.6534 -2599.6534 13893.522 211.26406 431.30831 41037.994 -2599.6534 0 613300 -2599.8358 -2599.8358 1695.6351 533.39868 -681.21824 5234.725 -2599.8358 0 613400 -2599.8413 -2599.8413 -2.3717166 -40.03673 26.752237 6.1693427 -2599.8413 0 613500 -2599.8413 -2599.8413 8.0781127 9.17393 -1.0758856 16.136294 -2599.8413 0 613600 -2599.8413 -2599.8413 -2.0628781 -0.50485393 -4.9081754 -0.77560487 -2599.8413 0 613700 -2599.8413 -2599.8413 -0.37070695 -0.45599456 -1.9688478 1.3127215 -2599.8413 0 613782 -2599.8413 -2599.8413 -0.76022928 -0.89739978 -1.0624999 -0.32078814 -2599.8413 0 Loop time of 1.18917 on 1 procs for 537 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 = -2599.65342701 -2599.84134881 -2599.84134881 Force two-norm initial, final = 29.06 0.00104507 Force max component initial, final = 27.4295 0.000710473 Final line search alpha, max atom move = 1 0.000710473 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71392 | 0.71392 | 0.71392 | 0.0 | 60.04 Neigh | 0.30459 | 0.30459 | 0.30459 | 0.0 | 25.61 Comm | 0.085387 | 0.085387 | 0.085387 | 0.0 | 7.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.08456 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 214 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 : 613782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613782 -2597.8958 -2597.8958 14729.188 -724.52377 1013.1715 43898.916 -2597.8958 0 613800 -2598.0736 -2598.0736 1673.0241 -587.95952 953.73612 4653.2958 -2598.0736 0 613900 -2598.1026 -2598.1026 108.34784 70.707341 -43.074835 297.411 -2598.1026 0 614000 -2598.1029 -2598.1029 -27.902746 -11.958473 -12.004085 -59.745681 -2598.1029 0 614100 -2598.1029 -2598.1029 -11.33825 -17.273555 -14.526309 -2.2148851 -2598.1029 0 614200 -2598.1029 -2598.1029 0.013243439 -0.17257293 -0.18552106 0.39782431 -2598.1029 0 614300 -2598.1029 -2598.1029 -0.10056398 0.037932007 -0.12678032 -0.21284362 -2598.1029 0 614400 -2598.1029 -2598.1029 -0.0057974982 -0.0044783798 -0.0074406017 -0.005473513 -2598.1029 0 614413 -2598.1029 -2598.1029 0.012382323 0.027762336 0.0087164964 0.00066813733 -2598.1029 0 Loop time of 1.28563 on 1 procs for 631 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 = -2597.89577429 -2598.10288397 -2598.10288397 Force two-norm initial, final = 31.0453 2.06517e-05 Force max component initial, final = 29.3557 1.85768e-05 Final line search alpha, max atom move = 1 1.85768e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89883 | 0.89883 | 0.89883 | 0.0 | 69.91 Neigh | 0.21614 | 0.21614 | 0.21614 | 0.0 | 16.81 Comm | 0.051617 | 0.051617 | 0.051617 | 0.0 | 4.01 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.06 Other | | 0.1182 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 200 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 : 614413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614413 -2596.2562 -2596.2562 14050.139 -1739.1057 1263.83 42625.693 -2596.2562 0 614500 -2596.4476 -2596.4476 415.30785 1142.187 -509.84002 613.57653 -2596.4476 0 614600 -2596.449 -2596.449 -43.348859 -129.23746 13.626979 -14.436098 -2596.449 0 614700 -2596.4491 -2596.4491 -54.871902 -72.438228 -12.547936 -79.629541 -2596.4491 0 614800 -2596.4491 -2596.4491 -11.230268 -7.6154075 12.007361 -38.082758 -2596.4491 0 614900 -2596.4491 -2596.4491 -4.1372512 -2.2591764 -3.2893753 -6.8632019 -2596.4491 0 615000 -2596.4491 -2596.4491 -0.67856627 -0.35085738 -1.0252855 -0.65955594 -2596.4491 0 615100 -2596.4491 -2596.4491 0.17409774 -0.28142829 1.305358 -0.50163651 -2596.4491 0 615103 -2596.4491 -2596.4491 0.053858606 0.20796661 0.1164561 -0.16284689 -2596.4491 0 Loop time of 1.30108 on 1 procs for 690 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 = -2596.25616028 -2596.44907396 -2596.44907396 Force two-norm initial, final = 30.1464 0.000240264 Force max component initial, final = 28.519 0.000139227 Final line search alpha, max atom move = 1 0.000139227 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88476 | 0.88476 | 0.88476 | 0.0 | 68.00 Neigh | 0.24341 | 0.24341 | 0.24341 | 0.0 | 18.71 Comm | 0.056233 | 0.056233 | 0.056233 | 0.0 | 4.32 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.1158 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 227 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 : 615103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615103 -2595.901 -2595.901 4240.0442 995.33611 -1240.6791 12965.476 -2595.901 0 615200 -2595.9202 -2595.9202 -481.59925 -312.99092 -363.10081 -768.70602 -2595.9202 0 615300 -2595.9203 -2595.9203 2.6789453 -10.841625 14.761109 4.1173529 -2595.9203 0 615400 -2595.9203 -2595.9203 -1.4437164 0.95991039 -2.2001026 -3.090957 -2595.9203 0 615500 -2595.9203 -2595.9203 -0.54077163 -0.51242779 -1.244028 0.13414093 -2595.9203 0 615600 -2595.9203 -2595.9203 -0.0080815737 -0.15661958 0.25298665 -0.12061179 -2595.9203 0 615700 -2595.9203 -2595.9203 -0.023443265 0.013266858 -0.045163781 -0.038432871 -2595.9203 0 615800 -2595.9203 -2595.9203 -0.0052458904 0.0050143838 -0.0070885025 -0.013663552 -2595.9203 0 615900 -2595.9203 -2595.9203 -3.2937939e-05 -3.5914885e-05 -3.1929859e-05 -3.0969072e-05 -2595.9203 0 616000 -2595.9203 -2595.9203 -8.6295666e-08 -2.3529055e-07 1.0014069e-07 -1.2373713e-07 -2595.9203 0 616005 -2595.9203 -2595.9203 1.3336795e-06 1.9207337e-06 6.6611056e-07 1.4141942e-06 -2595.9203 0 Loop time of 1.51781 on 1 procs for 902 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 = -2595.90101603 -2595.92033929 -2595.92033929 Force two-norm initial, final = 9.21332 1.66088e-09 Force max component initial, final = 8.67909 1.28595e-09 Final line search alpha, max atom move = 1 1.28595e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 76.21 Neigh | 0.14801 | 0.14801 | 0.14801 | 0.0 | 9.75 Comm | 0.061168 | 0.061168 | 0.061168 | 0.0 | 4.03 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.07 Other | | 0.1507 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616005 -2594.2568 -2594.2568 13218.229 -1841.0197 1023.1656 40472.541 -2594.2568 0 616100 -2594.4235 -2594.4235 301.3881 586.86442 663.98256 -346.68269 -2594.4235 0 616200 -2594.424 -2594.424 -329.91832 -293.12692 -247.27999 -449.34806 -2594.424 0 616300 -2594.424 -2594.424 -6.6673699 -13.547773 -11.168263 4.7139264 -2594.424 0 616400 -2594.424 -2594.424 -3.561152 -2.5128332 -4.791353 -3.3792699 -2594.424 0 616500 -2594.424 -2594.424 0.086838787 0.33367949 0.063468945 -0.13663208 -2594.424 0 616600 -2594.424 -2594.424 0.0044315152 -0.00092174135 0.0048319548 0.0093843322 -2594.424 0 616700 -2594.424 -2594.424 -1.576268e-05 5.178351e-05 -0.00024151069 0.00014243914 -2594.424 0 616800 -2594.424 -2594.424 1.4215306e-07 1.7257985e-07 1.4765785e-07 1.0622149e-07 -2594.424 0 616822 -2594.424 -2594.424 3.7893848e-08 4.0861088e-08 5.1539727e-08 2.128073e-08 -2594.424 0 Loop time of 1.4927 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.2567832 -2594.42404774 -2594.42404774 Force two-norm initial, final = 28.5426 5.5418e-11 Force max component initial, final = 27.0969 3.4522e-11 Final line search alpha, max atom move = 1 3.4522e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 70.24 Neigh | 0.24284 | 0.24284 | 0.24284 | 0.0 | 16.27 Comm | 0.063157 | 0.063157 | 0.063157 | 0.0 | 4.23 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1371 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 221 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 : 616822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616822 -2593.0106 -2593.0106 11117.976 -2240.6161 989.73586 34604.808 -2593.0106 0 616900 -2593.1341 -2593.1341 -386.27345 -1187.2778 -852.68716 881.14466 -2593.1341 0 617000 -2593.1367 -2593.1367 -56.689425 56.818527 -156.18239 -70.704406 -2593.1367 0 617100 -2593.1367 -2593.1367 -70.360228 -0.67003598 -68.667532 -141.74312 -2593.1367 0 617200 -2593.1367 -2593.1367 -13.333172 -11.974339 -16.762568 -11.262608 -2593.1367 0 617300 -2593.1367 -2593.1367 0.73516823 0.20736494 1.505075 0.49306478 -2593.1367 0 617400 -2593.1367 -2593.1367 -0.39972509 -0.36159284 -0.64071167 -0.19687075 -2593.1367 0 617500 -2593.1367 -2593.1367 -0.0016870902 0.0017979537 0.031314366 -0.03817359 -2593.1367 0 617552 -2593.1367 -2593.1367 0.00041575459 0.0007003526 0.0019391717 -0.0013922606 -2593.1367 0 Loop time of 1.31662 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.01055841 -2593.13673284 -2593.13673284 Force two-norm initial, final = 24.4542 1.14934e-05 Force max component initial, final = 23.18 2.59815e-06 Final line search alpha, max atom move = 1 2.59815e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93667 | 0.93667 | 0.93667 | 0.0 | 71.14 Neigh | 0.19969 | 0.19969 | 0.19969 | 0.0 | 15.17 Comm | 0.056338 | 0.056338 | 0.056338 | 0.0 | 4.28 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.06 Other | | 0.1229 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 189 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 : 617552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617552 -2591.9723 -2591.9723 9178.9699 -2279.6318 739.32433 29077.217 -2591.9723 0 617600 -2592.0599 -2592.0599 -190.56047 -1757.381 1280.5237 -94.824102 -2592.0599 0 617700 -2592.0622 -2592.0622 14.880485 36.921796 -17.076844 24.796504 -2592.0622 0 617800 -2592.0622 -2592.0622 -21.554131 -29.089824 -27.455589 -8.1169799 -2592.0622 0 617900 -2592.0622 -2592.0622 -0.27596846 0.068960814 0.045622189 -0.94248837 -2592.0622 0 618000 -2592.0622 -2592.0622 -0.42184851 -0.012233963 0.1501883 -1.4034999 -2592.0622 0 618100 -2592.0622 -2592.0622 -0.039813419 0.072784202 -0.15707311 -0.035151353 -2592.0622 0 618200 -2592.0622 -2592.0622 -0.025019429 -0.090259799 -0.086644684 0.1018462 -2592.0622 0 618300 -2592.0622 -2592.0622 -0.00084634827 0.020800284 -0.017963688 -0.0053756408 -2592.0622 0 618400 -2592.0622 -2592.0622 3.7568458e-08 -5.2608635e-08 5.3844158e-09 1.5992959e-07 -2592.0622 0 618498 -2592.0622 -2592.0622 7.5109798e-09 -8.007012e-09 5.7513154e-08 -2.6973202e-08 -2592.0622 0 Loop time of 1.65409 on 1 procs for 946 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 = -2591.97232514 -2592.0622123 -2592.0622123 Force two-norm initial, final = 20.5535 1.36613e-10 Force max component initial, final = 19.4859 3.85551e-11 Final line search alpha, max atom move = 1 3.85551e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 76.71 Neigh | 0.16069 | 0.16069 | 0.16069 | 0.0 | 9.71 Comm | 0.065469 | 0.065469 | 0.065469 | 0.0 | 3.96 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.06 Other | | 0.1579 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 150 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 : 618498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618498 -2591.1382 -2591.1382 7319.1199 -2103.784 662.34465 23398.799 -2591.1382 0 618500 -2591.1427 -2591.1427 1330.8585 4437.8847 3799.3605 -4244.6698 -2591.1427 0 618600 -2591.1972 -2591.1972 -115.10502 -172.54799 -90.997607 -81.76946 -2591.1972 0 618700 -2591.1974 -2591.1974 59.981457 111.70376 -33.481533 101.72214 -2591.1974 0 618800 -2591.1974 -2591.1974 -13.636637 -19.357255 -1.9015332 -19.651122 -2591.1974 0 618900 -2591.1974 -2591.1974 1.1530433 2.311877 -1.3645878 2.5118407 -2591.1974 0 619000 -2591.1974 -2591.1974 -0.24579315 1.8462267 -0.3654363 -2.2181698 -2591.1974 0 619100 -2591.1974 -2591.1974 -0.044306111 -0.064138128 -0.17866261 0.10988241 -2591.1974 0 619200 -2591.1974 -2591.1974 0.043088175 0.054777358 0.019964146 0.054523023 -2591.1974 0 619300 -2591.1974 -2591.1974 -9.3431917e-05 -0.0016783215 0.0020514721 -0.00065344636 -2591.1974 0 619400 -2591.1974 -2591.1974 -7.0758766e-08 1.0216946e-07 -2.5275055e-08 -2.891707e-07 -2591.1974 0 619451 -2591.1974 -2591.1974 6.9806537e-07 1.1508633e-06 2.9425535e-07 6.4907747e-07 -2591.1974 0 Loop time of 1.69249 on 1 procs for 953 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 = -2591.13821391 -2591.19742056 -2591.19742056 Force two-norm initial, final = 16.5533 9.86545e-10 Force max component initial, final = 15.6865 7.71801e-10 Final line search alpha, max atom move = 1 7.71801e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 74.64 Neigh | 0.19252 | 0.19252 | 0.19252 | 0.0 | 11.37 Comm | 0.081237 | 0.081237 | 0.081237 | 0.0 | 4.80 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.1543 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 164 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 : 619451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619451 -2590.5003 -2590.5003 5644.6887 -1648.3393 587.65622 17994.749 -2590.5003 0 619500 -2590.5345 -2590.5345 -59.747565 -751.58431 225.94032 346.40129 -2590.5345 0 619600 -2590.5356 -2590.5356 -13.437156 -42.10688 21.079076 -19.283664 -2590.5356 0 619700 -2590.5356 -2590.5356 6.0443133 -1.8434544 3.8910104 16.085384 -2590.5356 0 619800 -2590.5356 -2590.5356 22.72876 77.48245 10.896485 -20.192656 -2590.5356 0 619900 -2590.5356 -2590.5356 -7.7472132 -8.1404257 -10.120343 -4.9808708 -2590.5356 0 620000 -2590.5356 -2590.5356 0.24888502 0.14603532 0.34690877 0.25371097 -2590.5356 0 620005 -2590.5356 -2590.5356 -0.18603669 0.47874947 0.26573606 -1.3025956 -2590.5356 0 Loop time of 1.03756 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.50028633 -2590.53557637 -2590.53557637 Force two-norm initial, final = 12.7244 0.000972899 Force max component initial, final = 12.0674 0.000873529 Final line search alpha, max atom move = 1 0.000873529 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70041 | 0.70041 | 0.70041 | 0.0 | 67.51 Neigh | 0.20079 | 0.20079 | 0.20079 | 0.0 | 19.35 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 4.33 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.06 Other | | 0.09063 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 188 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 : 620005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620005 -2590.0522 -2590.0522 3913.0773 -1277.5098 372.89857 12643.843 -2590.0522 0 620100 -2590.0697 -2590.0697 -50.175953 -75.516577 -100.04216 25.030875 -2590.0697 0 620200 -2590.0698 -2590.0698 -10.584261 -25.348692 11.235661 -17.639751 -2590.0698 0 620300 -2590.0698 -2590.0698 2.4239677 2.1349044 2.2781388 2.85886 -2590.0698 0 620400 -2590.0698 -2590.0698 1.7806175 1.3172857 3.0180984 1.0064683 -2590.0698 0 620500 -2590.0698 -2590.0698 2.5931291 3.1414077 3.4018273 1.2361523 -2590.0698 0 620600 -2590.0698 -2590.0698 0.0019937005 -0.017475403 -0.0048364391 0.028292943 -2590.0698 0 620700 -2590.0698 -2590.0698 -1.8565208e-07 9.2665951e-05 -0.00013509344 4.1870529e-05 -2590.0698 0 620734 -2590.0698 -2590.0698 -2.9861743e-06 -2.6533477e-05 1.2843681e-05 4.7312729e-06 -2590.0698 0 Loop time of 1.29277 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.0521958 -2590.06984392 -2590.06984392 Force two-norm initial, final = 8.94318 3.20347e-08 Force max component initial, final = 8.4811 1.78012e-08 Final line search alpha, max atom move = 1 1.78012e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93123 | 0.93123 | 0.93123 | 0.0 | 72.03 Neigh | 0.18531 | 0.18531 | 0.18531 | 0.0 | 14.33 Comm | 0.053537 | 0.053537 | 0.053537 | 0.0 | 4.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.06 Other | | 0.1217 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 172 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 : 620734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620734 -2589.7873 -2589.7873 2284.5764 -767.55478 183.64994 7437.6339 -2589.7873 0 620800 -2589.7934 -2589.7934 -49.829922 40.5998 -125.49317 -64.5964 -2589.7934 0 620900 -2589.7935 -2589.7935 3.9498115 1.167989 -10.525462 21.206908 -2589.7935 0 621000 -2589.7935 -2589.7935 -0.21015823 3.5419473 -4.3809311 0.20850905 -2589.7935 0 621100 -2589.7935 -2589.7935 -0.40759177 -1.0199769 -1.9103435 1.7075452 -2589.7935 0 621160 -2589.7935 -2589.7935 -0.1958188 -0.097745152 -0.224297 -0.26541425 -2589.7935 0 Loop time of 0.902992 on 1 procs for 426 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 = -2589.78734751 -2589.7935484 -2589.7935484 Force two-norm initial, final = 5.25992 0.000269429 Force max component initial, final = 4.98981 0.000178063 Final line search alpha, max atom move = 1 0.000178063 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66324 | 0.66324 | 0.66324 | 0.0 | 73.45 Neigh | 0.13367 | 0.13367 | 0.13367 | 0.0 | 14.80 Comm | 0.033681 | 0.033681 | 0.033681 | 0.0 | 3.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.05 Other | | 0.07184 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621160 -2589.7042 -2589.7042 834.9934 -46.586819 113.02415 2438.5429 -2589.7042 0 621200 -2589.7048 -2589.7048 -123.97273 171.09174 -186.42663 -356.58331 -2589.7048 0 621300 -2589.7049 -2589.7049 55.33991 69.353699 -20.515521 117.18155 -2589.7049 0 621400 -2589.7049 -2589.7049 0.30347415 -0.67813551 1.5709533 0.017604643 -2589.7049 0 621500 -2589.7049 -2589.7049 0.10064895 0.017797255 -0.12139255 0.40554213 -2589.7049 0 621600 -2589.7049 -2589.7049 -0.0012624409 -0.0013006139 -0.0013961473 -0.0010905613 -2589.7049 0 621700 -2589.7049 -2589.7049 8.2703242e-05 5.7521316e-05 2.8962747e-05 0.00016162566 -2589.7049 0 621720 -2589.7049 -2589.7049 2.3206283e-07 -2.8969544e-06 2.9713431e-06 6.2179978e-07 -2589.7049 0 Loop time of 1.01094 on 1 procs for 560 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 = -2589.70421363 -2589.70488233 -2589.70488233 Force two-norm initial, final = 1.71579 3.635e-09 Force max component initial, final = 1.63615 1.99371e-09 Final line search alpha, max atom move = 1 1.99371e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77087 | 0.77087 | 0.77087 | 0.0 | 76.25 Neigh | 0.10592 | 0.10592 | 0.10592 | 0.0 | 10.48 Comm | 0.038983 | 0.038983 | 0.038983 | 0.0 | 3.86 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.0944 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621720 -2589.801 -2589.801 -690.89391 302.96947 64.20087 -2439.8521 -2589.801 0 621800 -2589.8017 -2589.8017 2.9749661 -134.41785 71.399842 71.942906 -2589.8017 0 621900 -2589.8017 -2589.8017 -6.4658521 -7.8872741 -7.7427683 -3.7675138 -2589.8017 0 622000 -2589.8017 -2589.8017 2.0888275 3.2568552 1.8595272 1.1501 -2589.8017 0 622100 -2589.8017 -2589.8017 0.035374796 -0.27862982 -0.10414727 0.48890147 -2589.8017 0 622200 -2589.8017 -2589.8017 -0.0093113661 0.0071218348 -0.029003006 -0.0060529265 -2589.8017 0 622300 -2589.8017 -2589.8017 7.5218271e-06 1.0676904e-05 5.9329602e-07 1.1295282e-05 -2589.8017 0 622400 -2589.8017 -2589.8017 -6.0074031e-08 4.8695997e-07 -6.0543599e-08 -6.0663846e-07 -2589.8017 0 622405 -2589.8017 -2589.8017 1.529251e-06 9.4303165e-07 1.0071575e-06 2.6375638e-06 -2589.8017 0 Loop time of 1.30228 on 1 procs for 685 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 = -2589.80101094 -2589.80172219 -2589.80172219 Force two-norm initial, final = 1.7326 2.01886e-09 Force max component initial, final = 1.63709 1.76976e-09 Final line search alpha, max atom move = 1 1.76976e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98944 | 0.98944 | 0.98944 | 0.0 | 75.98 Neigh | 0.13117 | 0.13117 | 0.13117 | 0.0 | 10.07 Comm | 0.056853 | 0.056853 | 0.056853 | 0.0 | 4.37 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.05 Other | | 0.124 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622405 -2590.0782 -2590.0782 -2180.3066 817.16348 -108.33019 -7249.753 -2590.0782 0 622500 -2590.0844 -2590.0844 74.379285 215.64526 -108.56705 116.05965 -2590.0844 0 622600 -2590.0845 -2590.0845 -0.038631613 -4.3379939 4.8191632 -0.59706414 -2590.0845 0 622700 -2590.0845 -2590.0845 -0.95274075 -11.82878 5.5004562 3.4701016 -2590.0845 0 622800 -2590.0845 -2590.0845 0.41255587 0.27791237 0.79948091 0.16027434 -2590.0845 0 622900 -2590.0845 -2590.0845 0.13608137 -0.07337144 0.29914318 0.18247238 -2590.0845 0 623000 -2590.0845 -2590.0845 -0.010324632 -0.0004389915 -0.0017722675 -0.028762637 -2590.0845 0 623069 -2590.0845 -2590.0845 -0.009344205 -0.018501871 -0.017687715 0.0081569717 -2590.0845 0 Loop time of 1.19779 on 1 procs for 664 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 = -2590.07820583 -2590.08445788 -2590.08445788 Force two-norm initial, final = 5.13206 1.90088e-05 Force max component initial, final = 4.86428 1.24126e-05 Final line search alpha, max atom move = 1 1.24126e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8457 | 0.8457 | 0.8457 | 0.0 | 70.60 Neigh | 0.18396 | 0.18396 | 0.18396 | 0.0 | 15.36 Comm | 0.059311 | 0.059311 | 0.059311 | 0.0 | 4.95 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.06 Other | | 0.108 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 136 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 : 623069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623069 -2590.5401 -2590.5401 -3649.2235 1260.559 -284.29473 -11923.935 -2590.5401 0 623100 -2590.5563 -2590.5563 -888.65282 -579.10372 -2532.1252 445.27042 -2590.5563 0 623200 -2590.5573 -2590.5573 46.700956 -48.841718 229.02114 -40.076559 -2590.5573 0 623300 -2590.5573 -2590.5573 35.395041 -39.735841 43.982833 101.93813 -2590.5573 0 623400 -2590.5573 -2590.5573 -3.5456367 -1.4390948 -9.0831382 -0.11467691 -2590.5573 0 623500 -2590.5573 -2590.5573 0.00090280585 -0.0017881286 0.0017475409 0.0027490052 -2590.5573 0 623557 -2590.5573 -2590.5573 -0.0017408197 -0.0021662413 -0.0013177346 -0.0017384831 -2590.5573 0 Loop time of 0.922102 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.54009835 -2590.55731513 -2590.55731513 Force two-norm initial, final = 8.4365 2.50204e-06 Force max component initial, final = 7.99961 1.45303e-06 Final line search alpha, max atom move = 1 1.45303e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64167 | 0.64167 | 0.64167 | 0.0 | 69.59 Neigh | 0.15629 | 0.15629 | 0.15629 | 0.0 | 16.95 Comm | 0.039146 | 0.039146 | 0.039146 | 0.0 | 4.25 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.08432 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623557 -2591.1918 -2591.1918 -5258.7714 1339.4988 -558.26925 -16557.544 -2591.1918 0 623600 -2591.2231 -2591.2231 458.93157 198.50022 914.52149 263.77299 -2591.2231 0 623700 -2591.2255 -2591.2255 -112.64857 103.74811 -42.277792 -399.41601 -2591.2255 0 623800 -2591.2255 -2591.2255 9.1462844 55.807891 -8.2579605 -20.111078 -2591.2255 0 623900 -2591.2255 -2591.2255 -1.6467256 5.2912534 -1.4858948 -8.7455354 -2591.2255 0 624000 -2591.2255 -2591.2255 1.1224464 5.7802562 3.6633852 -6.0763021 -2591.2255 0 624100 -2591.2255 -2591.2255 0.17737136 -0.49568845 0.59731406 0.43048848 -2591.2255 0 624200 -2591.2255 -2591.2255 -0.04872322 0.098001747 -0.29251763 0.048346223 -2591.2255 0 624300 -2591.2255 -2591.2255 0.00091901556 -0.0013111954 0.003092967 0.00097527502 -2591.2255 0 624400 -2591.2255 -2591.2255 0.00031393206 0.00022897923 0.00011167597 0.00060114097 -2591.2255 0 624500 -2591.2255 -2591.2255 -2.3884528e-06 -9.7868154e-07 -4.4181216e-06 -1.7685552e-06 -2591.2255 0 624513 -2591.2255 -2591.2255 -5.4995532e-08 1.1892274e-06 -4.7116512e-07 -8.8304888e-07 -2591.2255 0 Loop time of 1.91484 on 1 procs for 956 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 = -2591.19175071 -2591.22553299 -2591.22553299 Force two-norm initial, final = 11.6934 1.20235e-09 Force max component initial, final = 11.1063 7.97483e-10 Final line search alpha, max atom move = 1 7.97483e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 72.39 Neigh | 0.25961 | 0.25961 | 0.25961 | 0.0 | 13.56 Comm | 0.086637 | 0.086637 | 0.086637 | 0.0 | 4.52 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.06 Other | | 0.181 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 226 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 : 624513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624513 -2592.0405 -2592.0405 -6637.0481 1694.1427 -598.73897 -21006.548 -2592.0405 0 624600 -2592.0948 -2592.0948 58.545372 548.92614 794.57153 -1167.8616 -2592.0948 0 624700 -2592.096 -2592.096 -6.7207947 22.84167 17.790716 -60.794771 -2592.096 0 624800 -2592.0961 -2592.0961 -10.370639 -23.066113 5.7859116 -13.831716 -2592.0961 0 624900 -2592.0961 -2592.0961 -1.0212452 8.2997516 -0.73975917 -10.623728 -2592.0961 0 625000 -2592.0961 -2592.0961 5.6742942 1.142514 3.7786788 12.10169 -2592.0961 0 625100 -2592.0961 -2592.0961 0.15165832 0.25176434 -0.23306365 0.43627429 -2592.0961 0 625200 -2592.0961 -2592.0961 -0.10060388 -0.4285378 -0.18555788 0.31228403 -2592.0961 0 625300 -2592.0961 -2592.0961 -0.0092903093 -0.021569217 -0.007782071 0.0014803604 -2592.0961 0 625311 -2592.0961 -2592.0961 0.0036440859 0.0027646642 0.0071857091 0.00098188448 -2592.0961 0 Loop time of 1.83836 on 1 procs for 798 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 = -2592.04050451 -2592.09605635 -2592.09605635 Force two-norm initial, final = 14.8377 5.87184e-06 Force max component initial, final = 14.0871 4.81739e-06 Final line search alpha, max atom move = 1 4.81739e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 69.69 Neigh | 0.24931 | 0.24931 | 0.24931 | 0.0 | 13.56 Comm | 0.088144 | 0.088144 | 0.088144 | 0.0 | 4.79 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.05 Other | | 0.2187 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 222 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 : 625311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625311 -2593.0933 -2593.0933 -8120.1261 1790.0519 -800.85009 -25349.58 -2593.0933 0 625400 -2593.1752 -2593.1752 1101.2109 1409.2032 1180.1539 714.27551 -2593.1752 0 625500 -2593.1758 -2593.1758 -421.8334 -579.22118 -316.52334 -369.75569 -2593.1758 0 625600 -2593.1758 -2593.1758 21.480373 6.6723483 45.485397 12.283372 -2593.1758 0 625700 -2593.1758 -2593.1758 -0.40859336 1.5550146 -21.598043 18.817249 -2593.1758 0 625800 -2593.1758 -2593.1758 0.17357692 1.2225127 -0.5461335 -0.15564848 -2593.1758 0 625900 -2593.1758 -2593.1758 -0.040395323 -0.070349403 -0.022516735 -0.028319831 -2593.1758 0 626000 -2593.1758 -2593.1758 0.00053417867 0.00069712407 0.00060484496 0.00030056696 -2593.1758 0 626100 -2593.1758 -2593.1758 5.321009e-07 6.0695143e-07 -6.7786062e-07 1.6672119e-06 -2593.1758 0 626140 -2593.1758 -2593.1758 2.8313967e-07 3.05315e-07 1.2467671e-07 4.1942731e-07 -2593.1758 0 Loop time of 1.47287 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.09325826 -2593.17583493 -2593.17583493 Force two-norm initial, final = 17.8999 4.0365e-10 Force max component initial, final = 16.9941 2.81181e-10 Final line search alpha, max atom move = 1 2.81181e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 72.71 Neigh | 0.20246 | 0.20246 | 0.20246 | 0.0 | 13.75 Comm | 0.0608 | 0.0608 | 0.0608 | 0.0 | 4.13 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1376 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 186 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 : 626140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626140 -2594.3551 -2594.3551 -9431.6972 1796.9632 -835.54058 -29256.514 -2594.3551 0 626200 -2594.4659 -2594.4659 -675.80139 -1134.1881 -1307.4989 414.28278 -2594.4659 0 626300 -2594.4683 -2594.4683 128.37688 110.87628 198.99542 75.258933 -2594.4683 0 626400 -2594.4683 -2594.4683 18.589328 24.139185 7.2740302 24.354769 -2594.4683 0 626500 -2594.4683 -2594.4683 -4.5766522 -6.1623411 -5.9792714 -1.5883442 -2594.4683 0 626600 -2594.4683 -2594.4683 2.5020465 0.95777184 3.1681792 3.3801885 -2594.4683 0 626700 -2594.4683 -2594.4683 -0.02817029 -0.034509912 -0.080780308 0.03077935 -2594.4683 0 626769 -2594.4683 -2594.4683 0.0011597826 0.0035254926 -0.0025671608 0.002521016 -2594.4683 0 Loop time of 1.15785 on 1 procs for 629 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 = -2594.35514218 -2594.46834564 -2594.46834564 Force two-norm initial, final = 20.6648 4.84019e-06 Force max component initial, final = 19.6058 2.36137e-06 Final line search alpha, max atom move = 1 2.36137e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79587 | 0.79587 | 0.79587 | 0.0 | 68.74 Neigh | 0.21158 | 0.21158 | 0.21158 | 0.0 | 18.27 Comm | 0.048961 | 0.048961 | 0.048961 | 0.0 | 4.23 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.1006 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 194 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 : 626769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626769 -2595.822 -2595.822 -10791.148 1591.3518 -915.26412 -33049.532 -2595.822 0 626800 -2595.956 -2595.956 3770.4024 9539.2905 452.1207 1319.7962 -2595.956 0 626900 -2595.9686 -2595.9686 734.33371 1009.9699 979.27634 213.75491 -2595.9686 0 627000 -2595.9689 -2595.9689 -21.785004 -27.592768 -27.943576 -9.8186691 -2595.9689 0 627100 -2595.969 -2595.969 -11.60926 -13.302288 -10.98105 -10.544441 -2595.969 0 627200 -2595.969 -2595.969 -19.245197 -26.639445 -18.887792 -12.208353 -2595.969 0 627300 -2595.969 -2595.969 0.56975699 -0.41495632 0.2501091 1.8741182 -2595.969 0 627400 -2595.969 -2595.969 7.0448298 2.2746409 8.3683214 10.491527 -2595.969 0 627500 -2595.969 -2595.969 -0.037389359 -0.098894412 -0.080119151 0.066845486 -2595.969 0 627600 -2595.969 -2595.969 0.00050202765 0.00037305806 -4.5401598e-05 0.0011784265 -2595.969 0 627659 -2595.969 -2595.969 -9.7745565e-06 -0.00013407146 -2.7413907e-05 0.0001321617 -2595.969 0 Loop time of 1.63767 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.82200435 -2595.96898771 -2595.96898771 Force two-norm initial, final = 23.3277 1.34571e-07 Force max component initial, final = 22.1379 8.97539e-08 Final line search alpha, max atom move = 1 8.97539e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 71.78 Neigh | 0.24211 | 0.24211 | 0.24211 | 0.0 | 14.78 Comm | 0.067904 | 0.067904 | 0.067904 | 0.0 | 4.15 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1509 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 226 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 : 627659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627659 -2597.4748 -2597.4748 -11749.741 1177.5609 -718.56862 -35708.216 -2597.4748 0 627700 -2597.6403 -2597.6403 -2068.4883 479.73308 -4406.0031 -2279.195 -2597.6403 0 627800 -2597.6502 -2597.6502 -36.730194 -48.463801 -47.392692 -14.334089 -2597.6502 0 627900 -2597.6503 -2597.6503 3.623611 3.3190569 18.277343 -10.725567 -2597.6503 0 628000 -2597.6503 -2597.6503 -26.037817 -54.437958 15.064433 -38.739925 -2597.6503 0 628100 -2597.6503 -2597.6503 0.57022742 0.53348814 0.67465496 0.50253918 -2597.6503 0 628200 -2597.6503 -2597.6503 0.062785553 0.42172818 -0.35741031 0.12403879 -2597.6503 0 628300 -2597.6503 -2597.6503 -0.19337748 0.13254019 -0.47299378 -0.23967884 -2597.6503 0 628400 -2597.6503 -2597.6503 0.30570231 0.25495056 0.3887429 0.27341348 -2597.6503 0 628500 -2597.6503 -2597.6503 0.00080064762 -0.0040869254 0.0072488419 -0.00075997363 -2597.6503 0 628552 -2597.6503 -2597.6503 0.00056912853 0.00037958038 0.00064624706 0.00068155816 -2597.6503 0 Loop time of 1.72892 on 1 procs for 893 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 = -2597.47482584 -2597.65030298 -2597.65030298 Force two-norm initial, final = 25.2141 7.76213e-07 Force max component initial, final = 23.9067 4.56323e-07 Final line search alpha, max atom move = 1 4.56323e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2487 | 1.2487 | 1.2487 | 0.0 | 72.22 Neigh | 0.26637 | 0.26637 | 0.26637 | 0.0 | 15.41 Comm | 0.066792 | 0.066792 | 0.066792 | 0.0 | 3.86 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.05 Other | | 0.1459 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 228 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 : 628552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628552 -2599.2546 -2599.2546 -12333.363 444.38397 -395.3325 -37049.141 -2599.2546 0 628600 -2599.4395 -2599.4395 -3377.3241 -2332.2596 -2817.99 -4981.7227 -2599.4395 0 628700 -2599.4474 -2599.4474 -258.50222 -398.57711 157.77358 -534.70314 -2599.4474 0 628800 -2599.4475 -2599.4475 10.220057 4.3874367 8.4935024 17.779231 -2599.4475 0 628900 -2599.4475 -2599.4475 -2.6290669 19.191885 -1.4961882 -25.582898 -2599.4475 0 629000 -2599.4475 -2599.4475 -0.49644854 -3.483685 2.9046572 -0.91031786 -2599.4475 0 629100 -2599.4475 -2599.4475 0.010443787 -0.005159244 0.017770204 0.018720399 -2599.4475 0 629148 -2599.4475 -2599.4475 0.14843346 0.12379246 0.12795806 0.19354985 -2599.4475 0 Loop time of 1.11171 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.25457774 -2599.44749257 -2599.44749257 Force two-norm initial, final = 26.1707 0.000176749 Force max component initial, final = 24.7914 0.000129522 Final line search alpha, max atom move = 1 0.000129522 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77167 | 0.77167 | 0.77167 | 0.0 | 69.41 Neigh | 0.19356 | 0.19356 | 0.19356 | 0.0 | 17.41 Comm | 0.046942 | 0.046942 | 0.046942 | 0.0 | 4.22 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.09875 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 183 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 : 629148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629148 -2601.0569 -2601.0569 -12350.137 -620.71634 -141.4024 -36288.291 -2601.0569 0 629200 -2601.2353 -2601.2353 1287.4422 1311.1285 606.80753 1944.3905 -2601.2353 0 629300 -2601.2439 -2601.2439 60.040693 46.74109 32.627009 100.75398 -2601.2439 0 629400 -2601.2441 -2601.2441 -15.559345 10.616175 -7.9342265 -49.359985 -2601.2441 0 629500 -2601.2441 -2601.2441 -2.8850458 -4.8529875 -2.9878916 -0.81425835 -2601.2441 0 629600 -2601.2441 -2601.2441 -0.75458387 5.0579259 -4.155999 -3.1656785 -2601.2441 0 629700 -2601.2441 -2601.2441 0.36994432 0.52225528 0.58873922 -0.0011615446 -2601.2441 0 629800 -2601.2441 -2601.2441 -0.001946778 -0.030342517 0.060603982 -0.036101799 -2601.2441 0 629900 -2601.2441 -2601.2441 -0.00099773611 -0.00070410295 -0.0013959289 -0.00089317643 -2601.2441 0 630000 -2601.2441 -2601.2441 1.6325265e-05 -1.6229956e-06 3.0596611e-05 2.0002179e-05 -2601.2441 0 630100 -2601.2441 -2601.2441 9.322326e-07 1.3000628e-06 7.8920036e-07 7.074347e-07 -2601.2441 0 630123 -2601.2441 -2601.2441 -1.5478056e-07 -2.3922134e-07 -2.0698622e-07 -1.8134111e-08 -2601.2441 0 Loop time of 1.84122 on 1 procs for 975 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 = -2601.05693274 -2601.24406218 -2601.24406218 Force two-norm initial, final = 25.6518 2.23963e-10 Force max component initial, final = 24.2692 1.59887e-10 Final line search alpha, max atom move = 1 1.59887e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3212 | 1.3212 | 1.3212 | 0.0 | 71.76 Neigh | 0.28907 | 0.28907 | 0.28907 | 0.0 | 15.70 Comm | 0.071154 | 0.071154 | 0.071154 | 0.0 | 3.86 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.05 Other | | 0.1585 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 221 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 : 630123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630123 -2602.7063 -2602.7063 -11147.876 -2073.4378 895.50822 -32265.699 -2602.7063 0 630200 -2602.851 -2602.851 917.33059 -103.07224 1740.2992 1114.7648 -2602.851 0 630300 -2602.8536 -2602.8536 -67.156137 -22.950448 -223.44342 44.925458 -2602.8536 0 630400 -2602.8536 -2602.8536 -0.46536775 0.067940734 10.173934 -11.637978 -2602.8536 0 630500 -2602.8536 -2602.8536 -1.2354206 0.19764979 -2.2753462 -1.6285653 -2602.8536 0 630600 -2602.8536 -2602.8536 -0.69656055 -1.8812095 0.65096734 -0.85943947 -2602.8536 0 630700 -2602.8536 -2602.8536 -0.25763527 0.13647995 -0.84564529 -0.063740463 -2602.8536 0 630800 -2602.8536 -2602.8536 -0.21828368 -0.28544125 -0.38818593 0.018776122 -2602.8536 0 630900 -2602.8536 -2602.8536 -0.080185861 -0.84884811 0.20668816 0.40160237 -2602.8536 0 631000 -2602.8536 -2602.8536 -0.00012341634 0.0019237664 2.7558424e-05 -0.0023215739 -2602.8536 0 631100 -2602.8536 -2602.8536 -4.7599592e-07 1.0765331e-06 -4.2898734e-07 -2.0755335e-06 -2602.8536 0 631111 -2602.8536 -2602.8536 1.1630114e-05 1.7711454e-05 6.3081329e-06 1.0870755e-05 -2602.8536 0 Loop time of 1.88921 on 1 procs for 988 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 = -2602.70632184 -2602.85361764 -2602.85361764 Force two-norm initial, final = 22.8658 1.47616e-08 Force max component initial, final = 21.5679 1.18328e-08 Final line search alpha, max atom move = 1 1.18328e-08 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3859 | 1.3859 | 1.3859 | 0.0 | 73.36 Neigh | 0.24338 | 0.24338 | 0.24338 | 0.0 | 12.88 Comm | 0.07549 | 0.07549 | 0.07549 | 0.0 | 4.00 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.06 Other | | 0.1831 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 224 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 : 631111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631111 -2603.9613 -2603.9613 -8300.1752 -3524.6584 2200.7362 -23576.603 -2603.9613 0 631200 -2604.0397 -2604.0397 -1654.2372 -1497.7745 -1915.0571 -1549.88 -2604.0397 0 631300 -2604.0402 -2604.0402 -17.630022 -58.844824 -39.934871 45.889627 -2604.0402 0 631400 -2604.0403 -2604.0403 -32.912745 -42.21296 25.555154 -82.080429 -2604.0403 0 631500 -2604.0403 -2604.0403 13.75693 14.522469 12.771665 13.976655 -2604.0403 0 631600 -2604.0403 -2604.0403 -3.912279 -3.8028827 -6.5516116 -1.3823427 -2604.0403 0 631646 -2604.0403 -2604.0403 0.87135497 0.34410251 0.17750759 2.0924548 -2604.0403 0 Loop time of 1.17677 on 1 procs for 535 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 = -2603.96131968 -2604.04026662 -2604.04026662 Force two-norm initial, final = 16.9343 0.00142759 Force max component initial, final = 15.7527 0.00139817 Final line search alpha, max atom move = 1 0.00139817 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79397 | 0.79397 | 0.79397 | 0.0 | 67.47 Neigh | 0.23089 | 0.23089 | 0.23089 | 0.0 | 19.62 Comm | 0.046105 | 0.046105 | 0.046105 | 0.0 | 3.92 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.05 Other | | 0.1051 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 194 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 : 631646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631646 -2604.583 -2604.583 -3945.5141 -4742.0765 3965.022 -11059.488 -2604.583 0 631700 -2604.6 -2604.6 -569.56473 -955.02893 -433.89941 -319.76584 -2604.6 0 631800 -2604.6004 -2604.6004 -34.194751 17.228437 -67.113491 -52.699199 -2604.6004 0 631900 -2604.6004 -2604.6004 -62.461008 -47.347188 -93.292074 -46.743762 -2604.6004 0 632000 -2604.6004 -2604.6004 -0.034389043 -0.0031321473 -0.024794267 -0.075240715 -2604.6004 0 632100 -2604.6004 -2604.6004 0.044833516 -0.0058673248 0.032476419 0.10789145 -2604.6004 0 632200 -2604.6004 -2604.6004 0.010082072 0.015720348 0.014249796 0.0002760718 -2604.6004 0 632300 -2604.6004 -2604.6004 0.0001952038 -0.00011863693 0.00027056445 0.00043368389 -2604.6004 0 632400 -2604.6004 -2604.6004 -6.7268937e-09 -5.5550587e-08 -6.2298512e-08 9.7668418e-08 -2604.6004 0 632411 -2604.6004 -2604.6004 -2.898167e-09 -1.9104969e-08 -4.3146881e-07 4.4187928e-07 -2604.6004 0 Loop time of 1.32625 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.58302835 -2604.60042403 -2604.60042403 Force two-norm initial, final = 8.87403 5.57184e-10 Force max component initial, final = 7.38708 2.95159e-10 Final line search alpha, max atom move = 1 2.95159e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99597 | 0.99597 | 0.99597 | 0.0 | 75.10 Neigh | 0.1495 | 0.1495 | 0.1495 | 0.0 | 11.27 Comm | 0.053268 | 0.053268 | 0.053268 | 0.0 | 4.02 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1265 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 138 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 : 632411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632411 -2604.4757 -2604.4757 740.50185 -5938.3233 5329.4438 2830.385 -2604.4757 0 632500 -2604.4773 -2604.4773 28.347678 -127.70469 21.637578 191.11014 -2604.4773 0 632600 -2604.4773 -2604.4773 -18.293488 -17.597358 -14.589789 -22.693317 -2604.4773 0 632700 -2604.4773 -2604.4773 0.16605662 5.3687368 -2.9732171 -1.8973498 -2604.4773 0 632800 -2604.4773 -2604.4773 0.021606639 -0.2150056 -0.15515417 0.4349797 -2604.4773 0 632900 -2604.4773 -2604.4773 -0.12291575 -0.13304719 -0.032909633 -0.20279043 -2604.4773 0 633000 -2604.4773 -2604.4773 -0.019389402 -0.062300097 -0.0055763542 0.0097082452 -2604.4773 0 633100 -2604.4773 -2604.4773 -0.0008453924 -0.0042719007 0.0030732664 -0.0013375429 -2604.4773 0 633200 -2604.4773 -2604.4773 -1.0037999e-05 -9.1030896e-05 6.2257446e-05 -1.3405473e-06 -2604.4773 0 633225 -2604.4773 -2604.4773 -2.4120835e-07 4.0228074e-06 -6.3473674e-06 1.6009348e-06 -2604.4773 0 Loop time of 1.47012 on 1 procs for 814 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 = -2604.47571047 -2604.47733004 -2604.47733004 Force two-norm initial, final = 5.69487 5.93091e-09 Force max component initial, final = 3.96588 4.23861e-09 Final line search alpha, max atom move = 1 4.23861e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1626 | 1.1626 | 1.1626 | 0.0 | 79.08 Neigh | 0.10351 | 0.10351 | 0.10351 | 0.0 | 7.04 Comm | 0.053313 | 0.053313 | 0.053313 | 0.0 | 3.63 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.06 Other | | 0.1496 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633225 -2603.7597 -2603.7597 5044.9932 -6385.9418 6407.6937 15113.228 -2603.7597 0 633300 -2603.789 -2603.789 -308.51678 -512.02071 -496.30412 82.7745 -2603.789 0 633400 -2603.7895 -2603.7895 -30.841386 20.915638 -4.5341542 -108.90564 -2603.7895 0 633500 -2603.7895 -2603.7895 20.346105 6.1881004 37.181114 17.669101 -2603.7895 0 633600 -2603.7895 -2603.7895 -0.31119002 -0.16070804 0.34427625 -1.1171383 -2603.7895 0 633700 -2603.7895 -2603.7895 0.0024768466 -0.0051446752 0.015491452 -0.0029162368 -2603.7895 0 633800 -2603.7895 -2603.7895 5.3931842e-06 6.4885802e-06 6.9345454e-06 2.756427e-06 -2603.7895 0 633900 -2603.7895 -2603.7895 9.4240459e-10 3.6073405e-08 5.4749404e-08 -8.7995595e-08 -2603.7895 0 633902 -2603.7895 -2603.7895 2.612159e-07 -1.4311384e-07 -3.1811896e-08 9.5857342e-07 -2603.7895 0 Loop time of 1.26501 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.75973324 -2603.78949135 -2603.78949135 Force two-norm initial, final = 12.3135 6.53995e-10 Force max component initial, final = 10.0936 6.40158e-10 Final line search alpha, max atom move = 1 6.40158e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90613 | 0.90613 | 0.90613 | 0.0 | 71.63 Neigh | 0.18677 | 0.18677 | 0.18677 | 0.0 | 14.76 Comm | 0.053226 | 0.053226 | 0.053226 | 0.0 | 4.21 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1179 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 166 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 : 633902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633902 -2602.6902 -2602.6902 8265.8464 -5849.1936 6768.0215 23878.711 -2602.6902 0 634000 -2602.7569 -2602.7569 610.96657 233.80368 898.61123 700.48479 -2602.7569 0 634100 -2602.7577 -2602.7577 -4.6372764 9.7513642 -16.775904 -6.8872894 -2602.7577 0 634200 -2602.7577 -2602.7577 -28.11758 5.6481673 -20.338588 -69.662321 -2602.7577 0 634300 -2602.7577 -2602.7577 3.8962095 6.7407969 2.7963163 2.1515153 -2602.7577 0 634400 -2602.7577 -2602.7577 0.033290935 0.19264567 -0.011434756 -0.081338111 -2602.7577 0 634500 -2602.7577 -2602.7577 0.033496778 0.14351367 0.010609026 -0.053632357 -2602.7577 0 634600 -2602.7577 -2602.7577 0.00099534583 0.0020141543 0.00504189 -0.0040700067 -2602.7577 0 634700 -2602.7577 -2602.7577 -2.7913017e-07 -2.3780039e-06 -5.3952166e-07 2.0801351e-06 -2602.7577 0 634710 -2602.7577 -2602.7577 -5.0120707e-08 1.6831145e-07 -8.9621535e-08 -2.2905204e-07 -2602.7577 0 Loop time of 1.42106 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.69016423 -2602.7576913 -2602.7576913 Force two-norm initial, final = 17.9206 2.51452e-10 Force max component initial, final = 15.9504 1.52991e-10 Final line search alpha, max atom move = 1 1.52991e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 74.07 Neigh | 0.17192 | 0.17192 | 0.17192 | 0.0 | 12.10 Comm | 0.05803 | 0.05803 | 0.05803 | 0.0 | 4.08 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1374 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 159 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 : 634710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634710 -2601.5093 -2601.5093 9216.5786 -5646.2092 6402.5148 26893.43 -2601.5093 0 634800 -2601.5938 -2601.5938 -24.80336 65.355754 -64.490518 -75.275317 -2601.5938 0 634900 -2601.5946 -2601.5946 -86.611001 -108.56861 -45.693754 -105.57064 -2601.5946 0 635000 -2601.5946 -2601.5946 -12.894027 5.9408594 -16.36791 -28.25503 -2601.5946 0 635100 -2601.5946 -2601.5946 -4.2299723 -0.85225176 -7.0844122 -4.7532529 -2601.5946 0 635200 -2601.5946 -2601.5946 -0.62217156 -2.1383586 -0.37557053 0.64741443 -2601.5946 0 635230 -2601.5946 -2601.5946 -0.067308496 -0.038640319 0.046841916 -0.21012709 -2601.5946 0 Loop time of 1.06566 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.50930753 -2601.59462103 -2601.59462103 Force two-norm initial, final = 19.8873 0.000356362 Force max component initial, final = 17.9691 0.00014039 Final line search alpha, max atom move = 1 0.00014039 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69177 | 0.69177 | 0.69177 | 0.0 | 64.91 Neigh | 0.23568 | 0.23568 | 0.23568 | 0.0 | 22.12 Comm | 0.0466 | 0.0466 | 0.0466 | 0.0 | 4.37 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.05 Other | | 0.09091 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 204 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 : 635230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635230 -2600.3737 -2600.3737 9246.8936 -4740.7573 5678.3721 26803.066 -2600.3737 0 635300 -2600.4545 -2600.4545 -736.96232 792.51311 -992.99398 -2010.4061 -2600.4545 0 635400 -2600.457 -2600.457 -11.179004 94.578943 -51.000227 -77.11573 -2600.457 0 635500 -2600.457 -2600.457 -7.1953137 7.9695458 -6.9717398 -22.583747 -2600.457 0 635600 -2600.457 -2600.457 -3.5086601 -6.8825082 -6.784856 3.1413839 -2600.457 0 635700 -2600.457 -2600.457 -0.27673526 -0.64115277 0.41653648 -0.60558949 -2600.457 0 635800 -2600.457 -2600.457 -0.39330896 -0.26057151 -0.14556547 -0.77378991 -2600.457 0 635900 -2600.457 -2600.457 -0.50317771 -0.26739018 -0.28132275 -0.96082021 -2600.457 0 635923 -2600.457 -2600.457 0.24810684 -0.0057738842 0.40926728 0.34082711 -2600.457 0 Loop time of 1.20584 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.37365396 -2600.45697504 -2600.45697504 Force two-norm initial, final = 19.5991 0.000369039 Force max component initial, final = 17.9144 0.000273614 Final line search alpha, max atom move = 1 0.000273614 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86258 | 0.86258 | 0.86258 | 0.0 | 71.53 Neigh | 0.18177 | 0.18177 | 0.18177 | 0.0 | 15.07 Comm | 0.050303 | 0.050303 | 0.050303 | 0.0 | 4.17 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.06 Other | | 0.1103 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 174 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 : 635923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635923 -2599.3735 -2599.3735 8118.607 -4093.4267 4750.1878 23699.06 -2599.3735 0 636000 -2599.4393 -2599.4393 -1120.2831 -1514.2745 579.79453 -2426.3694 -2599.4393 0 636100 -2599.4399 -2599.4399 -12.304276 -5.3228227 16.238804 -47.82881 -2599.4399 0 636200 -2599.4399 -2599.4399 -66.858706 -69.498206 -95.650969 -35.426945 -2599.4399 0 636300 -2599.4399 -2599.4399 -0.68826215 -0.097009845 -1.5409656 -0.426811 -2599.4399 0 636400 -2599.4399 -2599.4399 -1.2567315 -1.3040788 -3.9038007 1.437685 -2599.4399 0 636412 -2599.4399 -2599.4399 0.056532826 0.99065314 -0.66682362 -0.15423104 -2599.4399 0 Loop time of 0.935857 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.37350177 -2599.43987588 -2599.43987588 Force two-norm initial, final = 17.3035 0.000823646 Force max component initial, final = 15.8449 0.000662589 Final line search alpha, max atom move = 1 0.000662589 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62719 | 0.62719 | 0.62719 | 0.0 | 67.02 Neigh | 0.18478 | 0.18478 | 0.18478 | 0.0 | 19.74 Comm | 0.040923 | 0.040923 | 0.040923 | 0.0 | 4.37 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.06 Other | | 0.08232 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 172 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 : 636412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636412 -2598.5508 -2598.5508 6651.0672 -3258.9103 3654.468 19557.644 -2598.5508 0 636500 -2598.596 -2598.596 285.96181 13.081716 541.54209 303.26161 -2598.596 0 636600 -2598.5965 -2598.5965 -6.8763907 0.32323493 0.76097999 -21.713387 -2598.5965 0 636700 -2598.5965 -2598.5965 -27.095213 -21.83459 -21.822312 -37.628738 -2598.5965 0 636800 -2598.5965 -2598.5965 2.4950829 0.51244939 -0.098725138 7.0715244 -2598.5965 0 636887 -2598.5965 -2598.5965 -0.005171287 0.0066096549 -0.023757416 0.0016339003 -2598.5965 0 Loop time of 0.882248 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2598.55083028 -2598.59645982 -2598.59645982 Force two-norm initial, final = 14.2382 4.48298e-05 Force max component initial, final = 13.0799 1.58921e-05 Final line search alpha, max atom move = 1 1.58921e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59513 | 0.59513 | 0.59513 | 0.0 | 67.46 Neigh | 0.17239 | 0.17239 | 0.17239 | 0.0 | 19.54 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 4.34 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.06 Other | | 0.07583 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 164 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 : 636887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636887 -2597.9275 -2597.9275 5171.7377 -2411.9897 2791.1235 15136.079 -2597.9275 0 636900 -2597.9494 -2597.9494 2927.0045 3605.9745 3675.2723 1499.7665 -2597.9494 0 637000 -2597.9543 -2597.9543 75.118555 -112.19196 253.50249 84.045142 -2597.9543 0 637100 -2597.9544 -2597.9544 -45.020072 -80.981665 -38.493825 -15.584727 -2597.9544 0 637200 -2597.9544 -2597.9544 -1.3714726 -1.1869882 -1.508692 -1.4187376 -2597.9544 0 637300 -2597.9544 -2597.9544 -1.6533901 -1.2358214 -2.1580131 -1.5663359 -2597.9544 0 637400 -2597.9544 -2597.9544 0.12181329 0.21110292 -0.019333055 0.17367 -2597.9544 0 637500 -2597.9544 -2597.9544 -0.00018713765 -0.00052229333 -0.00018502766 0.00014590806 -2597.9544 0 637600 -2597.9544 -2597.9544 -1.6862862e-05 -1.4281146e-05 -2.414645e-05 -1.2160988e-05 -2597.9544 0 637634 -2597.9544 -2597.9544 -1.6845311e-06 -8.058e-07 -3.7553136e-06 -4.9247975e-07 -2597.9544 0 Loop time of 1.26293 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.92752274 -2597.95443886 -2597.95443886 Force two-norm initial, final = 10.9842 2.6396e-09 Force max component initial, final = 10.1253 2.51257e-09 Final line search alpha, max atom move = 1 2.51257e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92697 | 0.92697 | 0.92697 | 0.0 | 73.40 Neigh | 0.16579 | 0.16579 | 0.16579 | 0.0 | 13.13 Comm | 0.052274 | 0.052274 | 0.052274 | 0.0 | 4.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.117 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 157 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 : 637634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637634 -2597.5133 -2597.5133 3407.8035 -1754.3896 1852.1358 10125.664 -2597.5133 0 637700 -2597.5251 -2597.5251 246.40299 275.83318 143.7007 319.67508 -2597.5251 0 637800 -2597.5254 -2597.5254 8.788416 26.719951 -9.7578639 9.4031606 -2597.5254 0 637900 -2597.5254 -2597.5254 2.0246886 -1.714028 -4.2722186 12.060312 -2597.5254 0 638000 -2597.5254 -2597.5254 2.9171875 4.0229173 2.2573692 2.471276 -2597.5254 0 638100 -2597.5254 -2597.5254 -0.03724326 0.0070494262 -0.20013698 0.081357769 -2597.5254 0 638112 -2597.5254 -2597.5254 -0.080938831 0.33183619 -0.25922384 -0.31542885 -2597.5254 0 Loop time of 0.881116 on 1 procs for 478 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 = -2597.51330998 -2597.52541335 -2597.52541335 Force two-norm initial, final = 7.35502 0.000393974 Force max component initial, final = 6.77492 0.000222061 Final line search alpha, max atom move = 1 0.000222061 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62559 | 0.62559 | 0.62559 | 0.0 | 71.00 Neigh | 0.12351 | 0.12351 | 0.12351 | 0.0 | 14.02 Comm | 0.036538 | 0.036538 | 0.036538 | 0.0 | 4.15 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.06 Other | | 0.09483 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638112 -2597.3116 -2597.3116 1717.271 -738.53782 878.44787 5011.9031 -2597.3116 0 638200 -2597.3146 -2597.3146 -67.130101 -98.002138 -140.17038 36.782219 -2597.3146 0 638300 -2597.3146 -2597.3146 -0.79654715 -1.3920549 7.052861 -8.0504475 -2597.3146 0 638400 -2597.3146 -2597.3146 2.9103994 7.3838525 2.2509843 -0.9036388 -2597.3146 0 638500 -2597.3146 -2597.3146 -1.5003541 0.020053055 -1.4548633 -3.0662522 -2597.3146 0 638600 -2597.3146 -2597.3146 -0.55102203 -0.50203728 -0.58445942 -0.56656938 -2597.3146 0 638700 -2597.3146 -2597.3146 -0.39551784 -0.36256482 -0.52416728 -0.29982143 -2597.3146 0 638800 -2597.3146 -2597.3146 -0.28657403 -0.13132353 -0.4382636 -0.29013495 -2597.3146 0 638900 -2597.3146 -2597.3146 0.073282505 0.076483133 0.15527847 -0.011914092 -2597.3146 0 639000 -2597.3146 -2597.3146 0.0014698585 -7.7177102e-05 0.005242078 -0.00075532525 -2597.3146 0 639100 -2597.3146 -2597.3146 0.00026597782 -0.001571456 0.0040205393 -0.0016511499 -2597.3146 0 639200 -2597.3146 -2597.3146 1.7805379e-05 -4.3532724e-06 -3.2993716e-06 6.1068781e-05 -2597.3146 0 639262 -2597.3146 -2597.3146 6.1103262e-08 1.594599e-07 -4.8943686e-08 7.2793574e-08 -2597.3146 0 Loop time of 1.83511 on 1 procs for 1150 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 = -2597.31159271 -2597.31458279 -2597.31458279 Force two-norm initial, final = 3.62121 3.82721e-10 Force max component initial, final = 3.35383 1.06714e-10 Final line search alpha, max atom move = 1 1.06714e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 78.23 Neigh | 0.14602 | 0.14602 | 0.14602 | 0.0 | 7.96 Comm | 0.071334 | 0.071334 | 0.071334 | 0.0 | 3.89 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.07 Other | | 0.1807 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 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 : 639262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639262 -2597.3217 -2597.3217 -42.295569 18.608792 -19.534506 -125.96099 -2597.3217 0 639300 -2597.3217 -2597.3217 -2.0774327 -5.6996795 7.4876118 -8.0202302 -2597.3217 0 639400 -2597.3217 -2597.3217 -0.0092241826 -0.1761938 0.12515178 0.023369474 -2597.3217 0 639500 -2597.3217 -2597.3217 0.00072498366 0.002101218 0.00091835546 -0.00084462244 -2597.3217 0 639600 -2597.3217 -2597.3217 2.0853995e-06 -1.4895232e-05 -5.6814041e-06 2.6832834e-05 -2597.3217 0 639700 -2597.3217 -2597.3217 -6.8416983e-07 -5.4803067e-07 -1.0670124e-07 -1.3977776e-06 -2597.3217 0 639735 -2597.3217 -2597.3217 3.934638e-07 5.5732804e-07 1.3475185e-07 4.8831151e-07 -2597.3217 0 Loop time of 0.739703 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.32167447 -2597.32167608 -2597.32167608 Force two-norm initial, final = 0.0896554 5.05742e-10 Force max component initial, final = 0.0842954 3.72973e-10 Final line search alpha, max atom move = 1 3.72973e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61717 | 0.61717 | 0.61717 | 0.0 | 83.44 Neigh | 0.013754 | 0.013754 | 0.013754 | 0.0 | 1.86 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 3.79 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.07 Other | | 0.08017 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639735 -2597.5443 -2597.5443 -1791.9077 777.89678 -921.51436 -5232.1055 -2597.5443 0 639800 -2597.5475 -2597.5475 57.766426 42.862994 -28.97099 159.40727 -2597.5475 0 639900 -2597.5476 -2597.5476 -2.5430376 -0.46338705 -4.213306 -2.9524197 -2597.5476 0 640000 -2597.5476 -2597.5476 -0.89042382 -1.012935 -0.58528544 -1.073051 -2597.5476 0 640100 -2597.5476 -2597.5476 0.23206596 0.31350141 -0.20699057 0.58968705 -2597.5476 0 640200 -2597.5476 -2597.5476 0.14051082 0.19743402 -0.014259468 0.23835791 -2597.5476 0 640300 -2597.5476 -2597.5476 0.0286255 -0.031129204 0.092975057 0.024030646 -2597.5476 0 640400 -2597.5476 -2597.5476 0.034253595 0.13382882 -0.052335236 0.0212672 -2597.5476 0 640500 -2597.5476 -2597.5476 -2.3852852e-05 -0.00052143726 0.00020915917 0.00024071954 -2597.5476 0 640600 -2597.5476 -2597.5476 -6.6181282e-05 -6.4991362e-05 -4.1380806e-06 -0.0001294144 -2597.5476 0 640700 -2597.5476 -2597.5476 -1.7150321e-07 -2.7411219e-07 -2.4774181e-07 7.3443684e-09 -2597.5476 0 640723 -2597.5476 -2597.5476 -2.6605638e-08 -4.300439e-08 -1.0786899e-07 7.1056468e-08 -2597.5476 0 Loop time of 1.60772 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.54430681 -2597.54756072 -2597.54756072 Force two-norm initial, final = 3.77227 1.00836e-10 Force max component initial, final = 3.50141 7.2183e-11 Final line search alpha, max atom move = 1 7.2183e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 78.57 Neigh | 0.1179 | 0.1179 | 0.1179 | 0.0 | 7.33 Comm | 0.063573 | 0.063573 | 0.063573 | 0.0 | 3.95 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.07 Other | | 0.1617 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 112 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 : 640723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640723 -2597.9785 -2597.9785 -3162.0538 1824.4169 -1618.2439 -9692.3344 -2597.9785 0 640800 -2597.9903 -2597.9903 -73.191091 -92.983976 -90.665004 -35.924292 -2597.9903 0 640900 -2597.9906 -2597.9906 -99.468203 -152.30689 -58.618403 -87.47932 -2597.9906 0 641000 -2597.9906 -2597.9906 -2.9284044 -1.9699837 -5.8894536 -0.92577586 -2597.9906 0 641100 -2597.9906 -2597.9906 1.0452432 0.81464185 0.96292616 1.3581616 -2597.9906 0 641200 -2597.9906 -2597.9906 0.26112029 0.63651911 0.1682227 -0.02138093 -2597.9906 0 641300 -2597.9906 -2597.9906 0.57781053 0.80031757 0.52536791 0.40774611 -2597.9906 0 641400 -2597.9906 -2597.9906 0.14255816 0.22776276 -0.18059158 0.38050328 -2597.9906 0 641500 -2597.9906 -2597.9906 0.01155411 0.0084387636 -0.20618839 0.23241196 -2597.9906 0 641600 -2597.9906 -2597.9906 -2.1902384e-05 -0.00029545354 -0.00019540211 0.0004251485 -2597.9906 0 641700 -2597.9906 -2597.9906 -1.1342072e-06 -2.9106405e-06 -1.9350034e-06 1.4430222e-06 -2597.9906 0 641761 -2597.9906 -2597.9906 -2.6121831e-07 -1.8870726e-08 -3.7615589e-08 -7.2716861e-07 -2597.9906 0 Loop time of 1.89008 on 1 procs for 1038 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 = -2597.97846421 -2597.99058508 -2597.99058508 Force two-norm initial, final = 7.04637 6.96839e-10 Force max component initial, final = 6.48581 4.86604e-10 Final line search alpha, max atom move = 1 4.86604e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 73.67 Neigh | 0.20535 | 0.20535 | 0.20535 | 0.0 | 10.86 Comm | 0.07288 | 0.07288 | 0.07288 | 0.0 | 3.86 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.06 Other | | 0.218 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 189 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 : 641761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641761 -2598.6208 -2598.6208 -4659.1035 2267.837 -2351.4561 -13893.691 -2598.6208 0 641800 -2598.6452 -2598.6452 -930.64049 -526.75939 -679.20638 -1585.9557 -2598.6452 0 641900 -2598.6466 -2598.6466 -133.49323 -342.8345 17.300726 -74.945909 -2598.6466 0 642000 -2598.6467 -2598.6467 5.8190159 4.4568827 7.4066387 5.5935262 -2598.6467 0 642100 -2598.6467 -2598.6467 1.0685503 0.46715239 5.1269269 -2.3884284 -2598.6467 0 642125 -2598.6467 -2598.6467 0.1150729 0.11316007 0.048757838 0.18330081 -2598.6467 0 Loop time of 0.865586 on 1 procs for 364 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 = -2598.62082187 -2598.64670979 -2598.64670979 Force two-norm initial, final = 10.0833 0.000243467 Force max component initial, final = 9.29599 0.000122645 Final line search alpha, max atom move = 1 0.000122645 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52865 | 0.52865 | 0.52865 | 0.0 | 61.07 Neigh | 0.2098 | 0.2098 | 0.2098 | 0.0 | 24.24 Comm | 0.052878 | 0.052878 | 0.052878 | 0.0 | 6.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.04 Other | | 0.07378 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62708 ave 62708 max 62708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62708 Ave neighs/atom = 540.586 Neighbor list builds = 146 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 : 642125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642125 -2599.4584 -2599.4584 -6186.8358 3003.1936 -3393.6061 -18170.095 -2599.4584 0 642200 -2599.5011 -2599.5011 384.21704 -81.145968 1432.0373 -198.2402 -2599.5011 0 642300 -2599.5021 -2599.5021 317.92566 212.39245 357.19524 384.1893 -2599.5021 0 642400 -2599.5022 -2599.5022 4.9913467 7.7695037 -1.865961 9.0704975 -2599.5022 0 642500 -2599.5022 -2599.5022 -2.8944606 -6.5909957 1.0028 -3.0951862 -2599.5022 0 642600 -2599.5022 -2599.5022 0.62408017 1.4299355 0.014050596 0.42825446 -2599.5022 0 642645 -2599.5022 -2599.5022 0.83218073 0.12198116 0.46055624 1.9140048 -2599.5022 0 Loop time of 1.00951 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.45838905 -2599.50219246 -2599.50219246 Force two-norm initial, final = 13.2017 0.0015 Force max component initial, final = 12.1549 0.0012804 Final line search alpha, max atom move = 1 0.0012804 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66288 | 0.66288 | 0.66288 | 0.0 | 65.66 Neigh | 0.2148 | 0.2148 | 0.2148 | 0.0 | 21.28 Comm | 0.044524 | 0.044524 | 0.044524 | 0.0 | 4.41 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.0866 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 202 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 : 642645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642645 -2600.467 -2600.467 -7401.7508 3584.3731 -4231.4463 -21558.179 -2600.467 0 642700 -2600.5274 -2600.5274 -89.289891 -1403.8652 814.83758 321.15798 -2600.5274 0 642800 -2600.5292 -2600.5292 156.55408 161.17234 57.349697 251.14021 -2600.5292 0 642900 -2600.5292 -2600.5292 21.595009 43.70057 22.235847 -1.1513896 -2600.5292 0 643000 -2600.5292 -2600.5292 -4.4623279 -3.0347974 -6.2117719 -4.1404143 -2600.5292 0 643081 -2600.5292 -2600.5292 -0.00043673753 -0.018348651 0.018937728 -0.0018992899 -2600.5292 0 Loop time of 0.916672 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.4669678 -2600.52923095 -2600.52923095 Force two-norm initial, final = 15.6859 3.96759e-05 Force max component initial, final = 14.4177 1.2662e-05 Final line search alpha, max atom move = 1 1.2662e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5749 | 0.5749 | 0.5749 | 0.0 | 62.72 Neigh | 0.22504 | 0.22504 | 0.22504 | 0.0 | 24.55 Comm | 0.040586 | 0.040586 | 0.040586 | 0.0 | 4.43 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.07558 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62740 ave 62740 max 62740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62740 Ave neighs/atom = 540.862 Neighbor list builds = 200 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 : 643081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643081 -2601.5979 -2601.5979 -8364.6329 4137.3636 -5130.3037 -24100.959 -2601.5979 0 643100 -2601.6649 -2601.6649 1261.149 3259.3122 -4552.4843 5076.6192 -2601.6649 0 643200 -2601.6748 -2601.6748 500.90617 541.98291 119.40593 841.32968 -2601.6748 0 643300 -2601.675 -2601.675 -30.889173 -29.412474 -55.014419 -8.240626 -2601.675 0 643400 -2601.675 -2601.675 -1.8237551 -14.727632 10.224011 -0.96764431 -2601.675 0 643500 -2601.675 -2601.675 -2.473932 -3.1303801 -13.981917 9.6905015 -2601.675 0 643600 -2601.675 -2601.675 0.075691661 0.23583555 -0.011266397 0.0025058282 -2601.675 0 643700 -2601.675 -2601.675 -0.00034372075 -0.00020586281 -0.00033998749 -0.00048531196 -2601.675 0 643800 -2601.675 -2601.675 6.4911341e-06 2.0355059e-05 -3.5161366e-05 3.4279709e-05 -2601.675 0 643881 -2601.675 -2601.675 2.1652647e-07 1.210673e-07 2.9123532e-07 2.372768e-07 -2601.675 0 Loop time of 1.4248 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.59787296 -2601.67496004 -2601.67496004 Force two-norm initial, final = 17.5744 2.83688e-10 Force max component initial, final = 16.1135 1.94664e-10 Final line search alpha, max atom move = 1 1.94664e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 73.97 Neigh | 0.17203 | 0.17203 | 0.17203 | 0.0 | 12.07 Comm | 0.058349 | 0.058349 | 0.058349 | 0.0 | 4.10 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.06 Other | | 0.1394 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62780 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 541.207 Neighbor list builds = 156 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 : 643881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643881 -2602.7619 -2602.7619 -8088.3714 4942.7344 -5562.2996 -23645.549 -2602.7619 0 643900 -2602.8302 -2602.8302 -17.763989 719.86471 -1758.0494 984.89272 -2602.8302 0 644000 -2602.8394 -2602.8394 22.220112 -284.19178 -32.819935 383.67205 -2602.8394 0 644100 -2602.8396 -2602.8396 21.706191 18.550678 29.09367 17.474224 -2602.8396 0 644200 -2602.8396 -2602.8396 -2.1824128 -11.913906 -0.077536926 5.4442048 -2602.8396 0 644300 -2602.8396 -2602.8396 0.096384253 -2.1226192 1.0500005 1.3617714 -2602.8396 0 644400 -2602.8396 -2602.8396 -0.039224327 -0.04317 -0.042380605 -0.032122376 -2602.8396 0 644475 -2602.8396 -2602.8396 -0.00083568133 -0.00079506885 -0.00064852139 -0.0010634538 -2602.8396 0 Loop time of 1.07821 on 1 procs for 594 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 = -2602.76187322 -2602.83960855 -2602.83960855 Force two-norm initial, final = 17.4615 1.34958e-06 Force max component initial, final = 15.8038 7.10816e-07 Final line search alpha, max atom move = 1 7.10816e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76355 | 0.76355 | 0.76355 | 0.0 | 70.82 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 15.66 Comm | 0.046002 | 0.046002 | 0.046002 | 0.0 | 4.27 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.06 Other | | 0.09904 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62716 ave 62716 max 62716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62716 Ave neighs/atom = 540.655 Neighbor list builds = 159 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 : 644475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644475 -2603.8025 -2603.8025 -7226.6775 5321.155 -5964.5852 -21036.602 -2603.8025 0 644500 -2603.8577 -2603.8577 -126.04649 317.12475 -129.00902 -566.25518 -2603.8577 0 644600 -2603.8633 -2603.8633 156.80965 53.919925 166.0399 250.46911 -2603.8633 0 644700 -2603.8634 -2603.8634 -14.195347 -0.57783959 -37.367148 -4.6410542 -2603.8634 0 644800 -2603.8635 -2603.8635 -8.0900759 14.280359 -32.437314 -6.1132737 -2603.8635 0 644900 -2603.8635 -2603.8635 -0.3997011 -2.573347 0.5232746 0.85096914 -2603.8635 0 645000 -2603.8635 -2603.8635 0.60128183 1.1525828 -0.1271561 0.77841882 -2603.8635 0 645080 -2603.8635 -2603.8635 0.044728981 0.34861794 -0.10791019 -0.10652081 -2603.8635 0 Loop time of 1.15841 on 1 procs for 605 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 = -2603.80254181 -2603.86345678 -2603.86345678 Force two-norm initial, final = 15.8098 0.000365273 Force max component initial, final = 14.0556 0.000232823 Final line search alpha, max atom move = 1 0.000232823 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78634 | 0.78634 | 0.78634 | 0.0 | 67.88 Neigh | 0.22003 | 0.22003 | 0.22003 | 0.0 | 18.99 Comm | 0.048122 | 0.048122 | 0.048122 | 0.0 | 4.15 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.1031 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 178 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 : 645080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645080 -2604.5042 -2604.5042 -4672.9086 5630.8408 -5898.7003 -13750.866 -2604.5042 0 645100 -2604.5276 -2604.5276 1401.654 391.69169 1065.0323 2748.2381 -2604.5276 0 645200 -2604.5309 -2604.5309 -95.32611 168.03427 154.38946 -608.40205 -2604.5309 0 645300 -2604.531 -2604.531 -15.350091 -7.4408401 -23.919152 -14.69028 -2604.531 0 645400 -2604.531 -2604.531 3.2512232 17.072496 -22.099472 14.780645 -2604.531 0 645500 -2604.531 -2604.531 -0.33185554 -1.7059147 -0.80520575 1.5155539 -2604.531 0 645533 -2604.531 -2604.531 1.330236 1.1696701 0.97103727 1.8500008 -2604.531 0 Loop time of 0.866842 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.50422106 -2604.5310315 -2604.5310315 Force two-norm initial, final = 11.1669 0.00161761 Force max component initial, final = 9.18518 0.00123581 Final line search alpha, max atom move = 1 0.00123581 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58553 | 0.58553 | 0.58553 | 0.0 | 67.55 Neigh | 0.16688 | 0.16688 | 0.16688 | 0.0 | 19.25 Comm | 0.037377 | 0.037377 | 0.037377 | 0.0 | 4.31 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.05 Other | | 0.07646 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 158 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 : 645533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645533 -2604.6227 -2604.6227 -574.30948 5694.1918 -5210.7118 -2206.4084 -2604.6227 0 645600 -2604.6239 -2604.6239 -38.022737 -54.685953 -30.135411 -29.246846 -2604.6239 0 645700 -2604.6239 -2604.6239 -1.0748218 3.4445294 -2.9120735 -3.7569213 -2604.6239 0 645800 -2604.6239 -2604.6239 0.48481535 2.1763921 1.7771757 -2.4991218 -2604.6239 0 645900 -2604.6239 -2604.6239 -0.12485263 -0.28798684 0.01880061 -0.10537166 -2604.6239 0 645927 -2604.6239 -2604.6239 0.0032975756 0.034744283 -0.019893961 -0.0049575952 -2604.6239 0 Loop time of 0.71469 on 1 procs for 394 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 = -2604.62273111 -2604.62391797 -2604.62391797 Force two-norm initial, final = 5.3874 2.98232e-05 Force max component initial, final = 3.80291 2.32003e-05 Final line search alpha, max atom move = 1 2.32003e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53228 | 0.53228 | 0.53228 | 0.0 | 74.48 Neigh | 0.082445 | 0.082445 | 0.082445 | 0.0 | 11.54 Comm | 0.029267 | 0.029267 | 0.029267 | 0.0 | 4.10 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.06 Other | | 0.07019 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645927 -2604.0082 -2604.0082 4598.79 5158.466 -3966.0953 12603.999 -2604.0082 0 646000 -2604.0283 -2604.0283 147.67739 475.94287 130.85174 -163.76243 -2604.0283 0 646100 -2604.0285 -2604.0285 49.728763 133.75828 -63.547091 78.975101 -2604.0285 0 646200 -2604.0285 -2604.0285 -54.939775 -144.37385 -30.702674 10.257197 -2604.0285 0 646300 -2604.0285 -2604.0285 -3.6453284 -3.2401677 -3.5576146 -4.1382029 -2604.0285 0 646400 -2604.0285 -2604.0285 -0.81216134 -0.15278359 0.64570274 -2.9294032 -2604.0285 0 646500 -2604.0285 -2604.0285 -0.028170051 0.058789682 0.054890256 -0.19819009 -2604.0285 0 646600 -2604.0285 -2604.0285 5.8343705e-05 0.00025774041 0.00017096701 -0.0002536763 -2604.0285 0 646691 -2604.0285 -2604.0285 -8.0521436e-08 1.9748262e-06 3.4909441e-06 -5.7073346e-06 -2604.0285 0 Loop time of 1.36838 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.00817146 -2604.02854909 -2604.02854909 Force two-norm initial, final = 9.93912 5.65631e-09 Force max component initial, final = 8.41751 3.81148e-09 Final line search alpha, max atom move = 1 3.81148e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98602 | 0.98602 | 0.98602 | 0.0 | 72.06 Neigh | 0.19561 | 0.19561 | 0.19561 | 0.0 | 14.30 Comm | 0.05743 | 0.05743 | 0.05743 | 0.0 | 4.20 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.06 Other | | 0.1283 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 176 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 : 646691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646691 -2602.7227 -2602.7227 9685.0371 4096.0611 -2519.3756 27478.426 -2602.7227 0 646700 -2602.7923 -2602.7923 -7048.6396 -16113.369 6879.8797 -11912.43 -2602.7923 0 646800 -2602.8128 -2602.8128 -285.032 -35.607596 -314.12099 -505.36741 -2602.8128 0 646900 -2602.813 -2602.813 56.863537 87.777584 34.146784 48.666243 -2602.813 0 647000 -2602.813 -2602.813 1.9638937 65.921296 -60.715615 0.68600005 -2602.813 0 647100 -2602.813 -2602.813 4.8085942 0.25845914 15.398273 -1.2309501 -2602.813 0 647200 -2602.813 -2602.813 -0.020485169 -0.26943194 0.78401839 -0.57604195 -2602.813 0 647281 -2602.813 -2602.813 -0.20333957 -0.14574044 -0.22567407 -0.23860421 -2602.813 0 Loop time of 1.19808 on 1 procs for 590 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 = -2602.72274606 -2602.81298347 -2602.81298347 Force two-norm initial, final = 19.7378 0.000283604 Force max component initial, final = 18.3541 0.000159363 Final line search alpha, max atom move = 1 0.000159363 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80396 | 0.80396 | 0.80396 | 0.0 | 67.10 Neigh | 0.24366 | 0.24366 | 0.24366 | 0.0 | 20.34 Comm | 0.049935 | 0.049935 | 0.049935 | 0.0 | 4.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.09974 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 208 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 : 647281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647281 -2601.0146 -2601.0146 13450.937 2505.5598 -1037.2696 38884.522 -2601.0146 0 647300 -2601.1639 -2601.1639 -3442.786 -8337.7907 -326.44372 -1664.1235 -2601.1639 0 647400 -2601.1844 -2601.1844 -310.38604 -56.425665 -45.606233 -829.12623 -2601.1844 0 647500 -2601.1847 -2601.1847 -94.540545 -105.31926 -72.083836 -106.21854 -2601.1847 0 647600 -2601.1848 -2601.1848 -13.94411 -24.488746 -16.04235 -1.3012343 -2601.1848 0 647700 -2601.1848 -2601.1848 8.4887148 9.439618 16.829341 -0.80281458 -2601.1848 0 647800 -2601.1848 -2601.1848 1.3472519 1.7435994 3.1647772 -0.8666209 -2601.1848 0 647900 -2601.1848 -2601.1848 0.25108212 0.20991605 0.32445884 0.21887145 -2601.1848 0 648000 -2601.1848 -2601.1848 -0.036374484 -0.089004844 -0.048890295 0.028771687 -2601.1848 0 648100 -2601.1848 -2601.1848 -2.442144e-05 -5.0524451e-05 5.0761564e-05 -7.3501432e-05 -2601.1848 0 648200 -2601.1848 -2601.1848 -4.4872312e-07 -3.034562e-06 -2.2085676e-06 3.8969602e-06 -2601.1848 0 648243 -2601.1848 -2601.1848 9.9093186e-07 1.3909871e-06 1.0878255e-06 4.9398298e-07 -2601.1848 0 Loop time of 2.11156 on 1 procs for 962 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 = -2601.0146337 -2601.18476001 -2601.18476001 Force two-norm initial, final = 27.5836 1.23742e-09 Force max component initial, final = 25.9811 9.29907e-10 Final line search alpha, max atom move = 1 9.29907e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6296 | 1.6296 | 1.6296 | 0.0 | 77.17 Neigh | 0.20554 | 0.20554 | 0.20554 | 0.0 | 9.73 Comm | 0.096623 | 0.096623 | 0.096623 | 0.0 | 4.58 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.05 Other | | 0.1785 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 190 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 : 648243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648243 -2599.1625 -2599.1625 14976.663 585.21288 -41.402016 44386.178 -2599.1625 0 648300 -2599.373 -2599.373 2237.8198 444.81394 4072.7593 2195.8861 -2599.373 0 648400 -2599.3787 -2599.3787 64.990831 25.083178 100.80676 69.082553 -2599.3787 0 648500 -2599.379 -2599.379 13.420781 22.891456 -7.7053394 25.076227 -2599.379 0 648600 -2599.379 -2599.379 48.554731 47.178625 88.515796 9.9697723 -2599.379 0 648700 -2599.379 -2599.379 -2.3995284 -1.4734031 -4.5195228 -1.2056594 -2599.379 0 648800 -2599.379 -2599.379 3.3209823 0.92520267 6.6726874 2.3650568 -2599.379 0 648900 -2599.379 -2599.379 -0.027322613 0.59196079 -0.34779358 -0.32613504 -2599.379 0 649000 -2599.379 -2599.379 -0.0025991575 0.00381718 -0.0022249235 -0.0093897291 -2599.379 0 649100 -2599.379 -2599.379 2.2062927e-05 3.661576e-05 -2.5011657e-05 5.4584678e-05 -2599.379 0 649104 -2599.379 -2599.379 3.7554227e-07 -9.9044472e-06 3.6693503e-06 7.3617237e-06 -2599.379 0 Loop time of 2.3527 on 1 procs for 861 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.16246308 -2599.37897484 -2599.37897484 Force two-norm initial, final = 31.4237 9.53872e-09 Force max component initial, final = 29.6703 6.62493e-09 Final line search alpha, max atom move = 1 6.62493e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5537 | 1.5537 | 1.5537 | 0.0 | 66.04 Neigh | 0.47404 | 0.47404 | 0.47404 | 0.0 | 20.15 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 5.08 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.05 Other | | 0.204 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 206 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 : 649104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649104 -2597.358 -2597.358 15230.603 -594.68369 526.90145 45759.59 -2597.358 0 649200 -2597.5804 -2597.5804 89.197688 95.841719 76.441712 95.309633 -2597.5804 0 649300 -2597.5813 -2597.5813 26.733651 28.352358 28.85057 22.998025 -2597.5813 0 649400 -2597.5813 -2597.5813 79.674683 34.981364 170.33973 33.702955 -2597.5813 0 649500 -2597.5813 -2597.5813 -1.0917712 -3.9566904 -3.5309211 4.2122978 -2597.5813 0 649600 -2597.5813 -2597.5813 -0.71056801 -3.7241087 0.55409519 1.0383095 -2597.5813 0 649700 -2597.5813 -2597.5813 0.27831145 0.13878709 0.099709977 0.59643729 -2597.5813 0 649800 -2597.5813 -2597.5813 -0.49403158 -0.2832497 -1.1172661 -0.081578911 -2597.5813 0 649900 -2597.5813 -2597.5813 -0.019101363 -0.0059604686 0.0053801661 -0.056723786 -2597.5813 0 650000 -2597.5813 -2597.5813 3.1107411e-05 -3.6955221e-06 5.2818573e-05 4.4199182e-05 -2597.5813 0 650100 -2597.5813 -2597.5813 -4.1763029e-05 -5.5991836e-05 -2.2187771e-05 -4.7109481e-05 -2597.5813 0 650200 -2597.5813 -2597.5813 -8.6259212e-07 -1.441424e-07 -7.469081e-07 -1.6967258e-06 -2597.5813 0 650237 -2597.5813 -2597.5813 2.4484787e-09 6.7804773e-08 -3.6829108e-09 -5.6776426e-08 -2597.5813 0 Loop time of 2.216 on 1 procs for 1133 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 = -2597.3580483 -2597.58132737 -2597.58132737 Force two-norm initial, final = 32.3542 1.03585e-10 Force max component initial, final = 30.6041 4.53776e-11 Final line search alpha, max atom move = 1 4.53776e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 73.47 Neigh | 0.26609 | 0.26609 | 0.26609 | 0.0 | 12.01 Comm | 0.086832 | 0.086832 | 0.086832 | 0.0 | 3.92 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.06 Other | | 0.2335 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 200 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 : 650237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650237 -2595.7025 -2595.7025 14357.341 -1528.5754 892.86961 43707.73 -2595.7025 0 650300 -2595.8991 -2595.8991 602.10293 -1773.7542 2749.9476 830.11539 -2595.8991 0 650400 -2595.9038 -2595.9038 -3.5773765 18.720302 12.831654 -42.284085 -2595.9038 0 650500 -2595.9038 -2595.9038 14.259354 -27.249021 41.530072 28.49701 -2595.9038 0 650600 -2595.9038 -2595.9038 -11.201509 -16.479031 -14.237957 -2.8875402 -2595.9038 0 650700 -2595.9038 -2595.9038 1.5959819 -0.44757482 0.58645956 4.6490609 -2595.9038 0 650800 -2595.9038 -2595.9038 1.4074407 5.0147136 -4.9642514 4.17186 -2595.9038 0 650900 -2595.9038 -2595.9038 2.4258388 3.1412888 1.207686 2.9285415 -2595.9038 0 651000 -2595.9038 -2595.9038 -1.2820884 -1.884709 -1.4079726 -0.55358378 -2595.9038 0 651100 -2595.9038 -2595.9038 0.0056256325 0.012331659 0.0096837135 -0.0051384754 -2595.9038 0 651200 -2595.9038 -2595.9038 0.00018590688 -0.00018648614 2.7018038e-05 0.00071718875 -2595.9038 0 651300 -2595.9038 -2595.9038 4.3259934e-05 8.3230445e-05 6.9984833e-06 3.9550872e-05 -2595.9038 0 651382 -2595.9038 -2595.9038 1.0324109e-06 1.4489948e-06 1.8627423e-06 -2.1450438e-07 -2595.9038 0 Loop time of 2.35996 on 1 procs for 1145 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 = -2595.70245172 -2595.9038156 -2595.9038156 Force two-norm initial, final = 30.8901 1.60094e-09 Force max component initial, final = 29.2475 1.24706e-09 Final line search alpha, max atom move = 1 1.24706e-09 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6524 | 1.6524 | 1.6524 | 0.0 | 70.02 Neigh | 0.34478 | 0.34478 | 0.34478 | 0.0 | 14.61 Comm | 0.12731 | 0.12731 | 0.12731 | 0.0 | 5.39 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.06 Other | | 0.2338 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 275 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 : 651382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651382 -2595.4277 -2595.4277 3760.4321 892.98088 -1170.9063 11559.222 -2595.4277 0 651400 -2595.4407 -2595.4407 1318.32 2220.3541 1103.9885 630.61728 -2595.4407 0 651500 -2595.4427 -2595.4427 47.955658 127.67301 43.988274 -27.794313 -2595.4427 0 651600 -2595.4427 -2595.4427 -19.081161 -7.3121415 -49.490179 -0.44116287 -2595.4427 0 651700 -2595.4427 -2595.4427 1.4597156 0.50996198 1.5702082 2.2989767 -2595.4427 0 651800 -2595.4427 -2595.4427 1.0578266 2.3846462 -0.54707017 1.3359037 -2595.4427 0 651900 -2595.4427 -2595.4427 0.058046736 0.041210306 -0.051621586 0.18455149 -2595.4427 0 652000 -2595.4427 -2595.4427 0.032152389 0.048672408 -0.0090778357 0.056862595 -2595.4427 0 652100 -2595.4427 -2595.4427 0.011800894 0.011984641 0.055307289 -0.031889247 -2595.4427 0 652200 -2595.4427 -2595.4427 9.4996194e-07 -6.4693447e-07 8.3265239e-06 -4.8297036e-06 -2595.4427 0 652235 -2595.4427 -2595.4427 -3.7989377e-08 5.9317144e-08 -9.8333438e-08 -7.4951838e-08 -2595.4427 0 Loop time of 1.65403 on 1 procs for 853 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 = -2595.42774382 -2595.44274432 -2595.44274432 Force two-norm initial, final = 8.2041 2.32375e-10 Force max component initial, final = 7.73909 6.58469e-11 Final line search alpha, max atom move = 1 6.58469e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 74.86 Neigh | 0.16787 | 0.16787 | 0.16787 | 0.0 | 10.15 Comm | 0.06502 | 0.06502 | 0.06502 | 0.0 | 3.93 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1817 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 132 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 : 652235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652235 -2593.7768 -2593.7768 13135.48 -1724.0528 612.44874 40518.043 -2593.7768 0 652300 -2593.9433 -2593.9433 274.4851 450.74587 25.358016 347.35141 -2593.9433 0 652400 -2593.9458 -2593.9458 -63.812892 -28.488604 -55.56349 -107.38658 -2593.9458 0 652500 -2593.9458 -2593.9458 -81.965499 16.206796 -108.63274 -153.47055 -2593.9458 0 652600 -2593.9458 -2593.9458 4.861519 4.3824941 3.8666051 6.3354578 -2593.9458 0 652700 -2593.9458 -2593.9458 8.0733455 16.39426 9.7939724 -1.9681961 -2593.9458 0 652800 -2593.9458 -2593.9458 -0.28041497 -0.034613332 -0.15585327 -0.65077832 -2593.9458 0 652900 -2593.9458 -2593.9458 -0.013534218 -0.0015026567 -0.031597629 -0.0075023696 -2593.9458 0 653000 -2593.9458 -2593.9458 -1.2420859e-05 -6.7850664e-05 4.0608215e-05 -1.0020127e-05 -2593.9458 0 653036 -2593.9458 -2593.9458 8.3347409e-07 8.2991772e-07 9.4013531e-07 7.3036923e-07 -2593.9458 0 Loop time of 1.75132 on 1 procs for 801 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 = -2593.77682041 -2593.94581948 -2593.94581948 Force two-norm initial, final = 28.5799 1.19732e-09 Force max component initial, final = 27.1316 6.29818e-10 Final line search alpha, max atom move = 1 6.29818e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 70.13 Neigh | 0.26391 | 0.26391 | 0.26391 | 0.0 | 15.07 Comm | 0.068886 | 0.068886 | 0.068886 | 0.0 | 3.93 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.1891 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 209 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 : 653036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653036 -2592.5388 -2592.5388 11051.153 -2248.1596 725.56166 34676.056 -2592.5388 0 653100 -2592.6635 -2592.6635 425.37678 285.29861 473.69416 517.13758 -2592.6635 0 653200 -2592.6651 -2592.6651 -10.596443 -21.598307 -18.823799 8.6327783 -2592.6651 0 653300 -2592.6651 -2592.6651 62.377681 96.544106 54.448217 36.14072 -2592.6651 0 653400 -2592.6651 -2592.6651 13.371346 28.742251 9.0558467 2.3159395 -2592.6651 0 653500 -2592.6651 -2592.6651 1.4726276 1.6437018 1.5752122 1.1989687 -2592.6651 0 653600 -2592.6651 -2592.6651 -0.80445301 -0.14116377 -1.0782843 -1.1939109 -2592.6651 0 653700 -2592.6651 -2592.6651 0.00044865659 0.0029265218 -0.0030489352 0.0014683832 -2592.6651 0 653800 -2592.6651 -2592.6651 -1.3391833e-05 -7.9380107e-06 -1.9775034e-05 -1.2462455e-05 -2592.6651 0 653825 -2592.6651 -2592.6651 3.3932632e-07 -1.1702455e-07 -2.5547657e-07 1.3904801e-06 -2592.6651 0 Loop time of 1.85929 on 1 procs for 789 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 = -2592.53881782 -2592.66514073 -2592.66514073 Force two-norm initial, final = 24.4967 9.53316e-10 Force max component initial, final = 23.2315 9.31556e-10 Final line search alpha, max atom move = 1 9.31556e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3213 | 1.3213 | 1.3213 | 0.0 | 71.06 Neigh | 0.26757 | 0.26757 | 0.26757 | 0.0 | 14.39 Comm | 0.098948 | 0.098948 | 0.098948 | 0.0 | 5.32 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.05 Other | | 0.1703 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 222 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 : 653825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653825 -2591.5108 -2591.5108 9201.3718 -2120.6559 621.60091 29103.17 -2591.5108 0 653900 -2591.5985 -2591.5985 197.84183 396.48959 454.64334 -257.60744 -2591.5985 0 654000 -2591.6004 -2591.6004 2.6574976 17.480052 -12.871786 3.3642267 -2591.6004 0 654100 -2591.6004 -2591.6004 5.3235953 5.4742914 4.7525246 5.7439698 -2591.6004 0 654200 -2591.6004 -2591.6004 6.2652439 1.0400089 11.041836 6.7138871 -2591.6004 0 654300 -2591.6004 -2591.6004 -0.35501711 -3.2478442 0.48325733 1.6995355 -2591.6004 0 654400 -2591.6004 -2591.6004 -0.33807303 0.026041644 -0.62331712 -0.41694361 -2591.6004 0 654500 -2591.6004 -2591.6004 -0.1004232 0.021753679 -0.13512294 -0.18790034 -2591.6004 0 654600 -2591.6004 -2591.6004 -0.01171301 0.0070920352 -0.15515129 0.11292022 -2591.6004 0 654659 -2591.6004 -2591.6004 -0.023854434 0.132738 -0.15208456 -0.052216746 -2591.6004 0 Loop time of 1.76696 on 1 procs for 834 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 = -2591.51077881 -2591.60040638 -2591.60040638 Force two-norm initial, final = 20.5555 0.000167536 Force max component initial, final = 19.5065 0.00010197 Final line search alpha, max atom move = 1 0.00010197 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 73.92 Neigh | 0.24844 | 0.24844 | 0.24844 | 0.0 | 14.06 Comm | 0.062823 | 0.062823 | 0.062823 | 0.0 | 3.56 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.05 Other | | 0.1484 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 172 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 : 654659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654659 -2590.6866 -2590.6866 7203.1751 -2095.9837 429.05637 23276.453 -2590.6866 0 654700 -2590.7426 -2590.7426 -547.71899 -1474.4645 -427.09373 258.40126 -2590.7426 0 654800 -2590.7451 -2590.7451 -9.5217482 -15.058445 79.419779 -92.926578 -2590.7451 0 654900 -2590.7451 -2590.7451 12.235643 23.09064 25.978446 -12.362155 -2590.7451 0 655000 -2590.7451 -2590.7451 -11.05076 3.2746052 -48.662402 12.235516 -2590.7451 0 655100 -2590.7451 -2590.7451 -1.8882356 -2.2857171 -1.8729121 -1.5060777 -2590.7451 0 655200 -2590.7451 -2590.7451 -0.0019534063 0.21874513 0.042980917 -0.26758627 -2590.7451 0 655300 -2590.7451 -2590.7451 0.077556887 0.1009011 0.044425126 0.087344436 -2590.7451 0 655400 -2590.7451 -2590.7451 0.017662347 0.018152394 0.020040481 0.014794166 -2590.7451 0 655500 -2590.7451 -2590.7451 -4.1164118e-07 -5.896126e-07 -2.1474926e-07 -4.3056167e-07 -2590.7451 0 655564 -2590.7451 -2590.7451 -1.2027508e-07 -1.0258859e-07 -2.1845977e-07 -3.9776864e-08 -2590.7451 0 Loop time of 2.03101 on 1 procs for 905 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 = -2590.68660168 -2590.74512543 -2590.74512543 Force two-norm initial, final = 16.4619 1.88429e-10 Force max component initial, final = 15.6071 1.4652e-10 Final line search alpha, max atom move = 1 1.4652e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5029 | 1.5029 | 1.5029 | 0.0 | 74.00 Neigh | 0.26072 | 0.26072 | 0.26072 | 0.0 | 12.84 Comm | 0.083442 | 0.083442 | 0.083442 | 0.0 | 4.11 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.05 Other | | 0.1827 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655564 -2590.0576 -2590.0576 5559.5319 -1612.5107 401.3786 17889.728 -2590.0576 0 655600 -2590.09 -2590.09 552.88769 1512.9708 -534.34114 680.03339 -2590.09 0 655700 -2590.0924 -2590.0924 -319.32655 -235.41752 -415.68479 -306.87734 -2590.0924 0 655800 -2590.0924 -2590.0924 -6.1969993 0.89586353 -9.1676419 -10.319219 -2590.0924 0 655900 -2590.0924 -2590.0924 0.24215412 -0.22230283 -0.097234764 1.046 -2590.0924 0 656000 -2590.0924 -2590.0924 -0.25746068 -0.10458732 -0.53183483 -0.13595991 -2590.0924 0 656100 -2590.0924 -2590.0924 0.036732501 0.11245142 0.050740902 -0.052994819 -2590.0924 0 656200 -2590.0924 -2590.0924 0.0017309814 0.0010114873 0.0023364984 0.0018449586 -2590.0924 0 656300 -2590.0924 -2590.0924 3.6092655e-05 3.2407652e-05 3.1861378e-05 4.4008937e-05 -2590.0924 0 656400 -2590.0924 -2590.0924 -5.4876231e-08 3.5169367e-08 -1.0335441e-07 -9.6443654e-08 -2590.0924 0 656401 -2590.0924 -2590.0924 8.3805494e-08 7.4326165e-08 8.0291356e-08 9.679896e-08 -2590.0924 0 Loop time of 1.75848 on 1 procs for 837 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 = -2590.05764957 -2590.09244407 -2590.09244407 Force two-norm initial, final = 12.6428 1.29078e-10 Force max component initial, final = 11.9989 6.49249e-11 Final line search alpha, max atom move = 1 6.49249e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 73.99 Neigh | 0.19923 | 0.19923 | 0.19923 | 0.0 | 11.33 Comm | 0.066163 | 0.066163 | 0.066163 | 0.0 | 3.76 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.1907 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 158 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 : 656401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656401 -2589.6166 -2589.6166 3899.4206 -1219.9864 361.39456 12556.854 -2589.6166 0 656500 -2589.6337 -2589.6337 174.48311 580.19474 -211.78359 155.03819 -2589.6337 0 656600 -2589.634 -2589.634 -3.664472 -2.4747263 11.356342 -19.875031 -2589.634 0 656700 -2589.634 -2589.634 -0.72254624 -10.400468 -2.225439 10.458268 -2589.634 0 656800 -2589.634 -2589.634 0.32408257 0.51998439 0.12999046 0.32227287 -2589.634 0 656887 -2589.634 -2589.634 0.054517122 0.091845275 0.041591189 0.030114902 -2589.634 0 Loop time of 1.16744 on 1 procs for 486 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 = -2589.61659263 -2589.6339547 -2589.6339547 Force two-norm initial, final = 8.87653 7.15527e-05 Force max component initial, final = 8.42415 6.16289e-05 Final line search alpha, max atom move = 1 6.16289e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77499 | 0.77499 | 0.77499 | 0.0 | 66.38 Neigh | 0.23343 | 0.23343 | 0.23343 | 0.0 | 20.00 Comm | 0.049554 | 0.049554 | 0.049554 | 0.0 | 4.24 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.1087 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 179 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 : 656887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656887 -2589.3566 -2589.3566 2282.225 -692.78397 175.34031 7364.1187 -2589.3566 0 656900 -2589.3615 -2589.3615 227.95227 725.50433 -1754.2745 1712.6269 -2589.3615 0 657000 -2589.3627 -2589.3627 -102.90647 -103.3862 -39.647535 -165.68568 -2589.3627 0 657100 -2589.3627 -2589.3627 5.2817222 7.4069758 3.1006532 5.3375376 -2589.3627 0 657200 -2589.3627 -2589.3627 -0.12313512 2.1659289 -0.54727789 -1.9880563 -2589.3627 0 657300 -2589.3627 -2589.3627 0.24840316 0.43853921 0.93710608 -0.6304358 -2589.3627 0 657309 -2589.3627 -2589.3627 -0.43847228 -0.57510426 -0.13478618 -0.60552641 -2589.3627 0 Loop time of 0.898026 on 1 procs for 422 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 = -2589.35663969 -2589.36270575 -2589.36270575 Force two-norm initial, final = 5.20258 0.00057761 Force max component initial, final = 4.94131 0.000406308 Final line search alpha, max atom move = 1 0.000406308 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65368 | 0.65368 | 0.65368 | 0.0 | 72.79 Neigh | 0.12007 | 0.12007 | 0.12007 | 0.0 | 13.37 Comm | 0.035944 | 0.035944 | 0.035944 | 0.0 | 4.00 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.06 Other | | 0.08766 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657309 -2589.2763 -2589.2763 781.92398 -84.800806 57.65297 2372.9198 -2589.2763 0 657400 -2589.2769 -2589.2769 10.688978 3.940833 19.660182 8.4659206 -2589.2769 0 657500 -2589.2769 -2589.2769 0.71408471 -1.2766286 3.1558148 0.26306791 -2589.2769 0 657600 -2589.2769 -2589.2769 -2.1843839 -2.1993687 -5.2099192 0.85613644 -2589.2769 0 657700 -2589.2769 -2589.2769 0.17604968 -1.6571383 3.532197 -1.3469097 -2589.2769 0 657800 -2589.2769 -2589.2769 0.00028900849 0.00038024121 -0.00079383174 0.001280616 -2589.2769 0 657900 -2589.2769 -2589.2769 -9.0784158e-05 -6.9072844e-05 -7.8100028e-05 -0.0001251796 -2589.2769 0 658000 -2589.2769 -2589.2769 7.406217e-08 2.2400636e-07 1.304097e-07 -1.3222955e-07 -2589.2769 0 658021 -2589.2769 -2589.2769 -8.7907831e-09 -2.7769916e-07 1.7110927e-07 8.0217536e-08 -2589.2769 0 Loop time of 1.42088 on 1 procs for 712 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 = -2589.27625626 -2589.27688773 -2589.27688773 Force two-norm initial, final = 1.66871 2.57953e-10 Force max component initial, final = 1.59239 1.86361e-10 Final line search alpha, max atom move = 1 1.86361e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 76.86 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 7.05 Comm | 0.053687 | 0.053687 | 0.053687 | 0.0 | 3.78 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1739 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658021 -2589.3736 -2589.3736 -731.03962 343.62205 -20.858 -2515.8829 -2589.3736 0 658100 -2589.3743 -2589.3743 -18.649153 13.174042 -107.30148 38.179983 -2589.3743 0 658200 -2589.3743 -2589.3743 1.1123587 1.2826754 0.79543374 1.2589671 -2589.3743 0 658300 -2589.3743 -2589.3743 1.3251194 2.245662 0.019084754 1.7106115 -2589.3743 0 658400 -2589.3743 -2589.3743 -4.1988649 -2.79143 -5.2426679 -4.5624967 -2589.3743 0 658500 -2589.3743 -2589.3743 -0.32254493 -0.11640666 -0.16422842 -0.6869997 -2589.3743 0 658590 -2589.3743 -2589.3743 -0.0057073635 -0.0029758589 -0.0072057805 -0.0069404511 -2589.3743 0 Loop time of 1.42973 on 1 procs for 569 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 = -2589.37359525 -2589.37433797 -2589.37433797 Force two-norm initial, final = 1.78619 1.12926e-05 Force max component initial, final = 1.68839 4.83558e-06 Final line search alpha, max atom move = 1 4.83558e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 80.14 Neigh | 0.11509 | 0.11509 | 0.11509 | 0.0 | 8.05 Comm | 0.041931 | 0.041931 | 0.041931 | 0.0 | 2.93 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.05 Other | | 0.1261 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62619 ave 62619 max 62619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62619 Ave neighs/atom = 539.819 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658590 -2589.6491 -2589.6491 -2271.4721 672.10902 -166.95683 -7319.5686 -2589.6491 0 658600 -2589.6539 -2589.6539 -2816.2218 -5953.2277 -2731.695 236.25726 -2589.6539 0 658700 -2589.6554 -2589.6554 33.341077 111.71047 1.2374946 -12.924735 -2589.6554 0 658800 -2589.6555 -2589.6555 -0.14420918 -2.1233471 -0.078591979 1.7693116 -2589.6555 0 658900 -2589.6555 -2589.6555 0.10843115 -0.33551293 0.70075066 -0.039944289 -2589.6555 0 659000 -2589.6555 -2589.6555 1.6390131 0.89884651 1.9105389 2.1076538 -2589.6555 0 659100 -2589.6555 -2589.6555 -0.022208472 0.084600148 -0.14629544 -0.0049301262 -2589.6555 0 659197 -2589.6555 -2589.6555 -0.0082132964 -0.063292687 0.062423177 -0.023770379 -2589.6555 0 Loop time of 1.78928 on 1 procs for 607 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 = -2589.64912772 -2589.65545164 -2589.65545164 Force two-norm initial, final = 5.16926 6.27197e-05 Force max component initial, final = 4.91193 4.24688e-05 Final line search alpha, max atom move = 1 4.24688e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 71.30 Neigh | 0.22564 | 0.22564 | 0.22564 | 0.0 | 12.61 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 6.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.04 Other | | 0.1707 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659197 -2590.1071 -2590.1071 -3667.0796 1213.6264 -279.04249 -11935.823 -2590.1071 0 659200 -2590.1106 -2590.1106 -556.38853 -10003.076 -4379.5005 12713.411 -2590.1106 0 659300 -2590.1243 -2590.1243 -1735.2555 -1329.302 -2563.0613 -1313.4032 -2590.1243 0 659400 -2590.1243 -2590.1243 2.1757509 31.706587 -3.9667886 -21.212545 -2590.1243 0 659500 -2590.1243 -2590.1243 -13.948485 -28.138087 -4.721471 -8.9858971 -2590.1243 0 659600 -2590.1243 -2590.1243 -0.17597078 -0.55078699 0.67439077 -0.65151613 -2590.1243 0 659700 -2590.1243 -2590.1243 0.81610408 1.0006467 0.67049147 0.77717404 -2590.1243 0 659800 -2590.1243 -2590.1243 0.11516437 -0.52304742 0.30917092 0.5593696 -2590.1243 0 659900 -2590.1243 -2590.1243 0.067173576 -0.12801185 0.12022823 0.20930435 -2590.1243 0 660000 -2590.1243 -2590.1243 0.0010526618 0.013175308 -0.004886435 -0.005130887 -2590.1243 0 660100 -2590.1243 -2590.1243 0.0002522738 0.00047329337 0.00043049153 -0.00014696351 -2590.1243 0 660200 -2590.1243 -2590.1243 -2.192296e-06 6.4200605e-06 -7.0392118e-06 -5.9577365e-06 -2590.1243 0 660257 -2590.1243 -2590.1243 -6.9141013e-09 3.4781436e-09 3.7436918e-08 -6.1657365e-08 -2590.1243 0 Loop time of 1.88999 on 1 procs for 1060 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 = -2590.10711436 -2590.12433408 -2590.12433408 Force two-norm initial, final = 8.44015 1.40722e-10 Force max component initial, final = 8.00888 4.13717e-11 Final line search alpha, max atom move = 1 4.13717e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 75.63 Neigh | 0.19595 | 0.19595 | 0.19595 | 0.0 | 10.37 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 3.89 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.06 Other | | 0.1896 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 170 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 : 660257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660257 -2590.7537 -2590.7537 -5146.5536 1319.7472 -247.49542 -16511.913 -2590.7537 0 660300 -2590.786 -2590.786 -41.979201 40.049842 222.74547 -388.73292 -2590.786 0 660400 -2590.7873 -2590.7873 -16.353252 -7.2084005 -5.695446 -36.155911 -2590.7873 0 660500 -2590.7873 -2590.7873 -8.5237448 -15.971524 -7.2393607 -2.36035 -2590.7873 0 660600 -2590.7873 -2590.7873 -3.4900935 -14.221212 -2.7443581 6.4952901 -2590.7873 0 660700 -2590.7873 -2590.7873 -0.36565037 1.8800903 0.1490117 -3.1260531 -2590.7873 0 660800 -2590.7873 -2590.7873 -1.2366393 -2.5807054 -0.88494127 -0.24427115 -2590.7873 0 660900 -2590.7873 -2590.7873 0.36491831 0.68597275 0.061138131 0.34764404 -2590.7873 0 661000 -2590.7873 -2590.7873 0.12768878 0.06336651 0.15630634 0.16339348 -2590.7873 0 661100 -2590.7873 -2590.7873 -0.00038926821 -0.0047591103 0.0042334082 -0.00064210251 -2590.7873 0 661200 -2590.7873 -2590.7873 -7.3926495e-05 -0.00056394569 -0.00044647305 0.00078863925 -2590.7873 0 661300 -2590.7873 -2590.7873 -2.8163094e-06 -1.028452e-06 -5.1984948e-06 -2.2219815e-06 -2590.7873 0 661400 -2590.7873 -2590.7873 -3.3705909e-08 3.2055321e-08 -1.917466e-07 5.8573547e-08 -2590.7873 0 661402 -2590.7873 -2590.7873 -1.5285998e-07 -1.5756688e-07 8.0357844e-08 -3.8137092e-07 -2590.7873 0 Loop time of 1.9581 on 1 procs for 1145 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.7537378 -2590.78734637 -2590.78734637 Force two-norm initial, final = 11.6554 3.21118e-10 Force max component initial, final = 11.0775 2.55852e-10 Final line search alpha, max atom move = 1 2.55852e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 77.33 Neigh | 0.16894 | 0.16894 | 0.16894 | 0.0 | 8.63 Comm | 0.077471 | 0.077471 | 0.077471 | 0.0 | 3.96 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.06 Other | | 0.196 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 156 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 : 661402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661402 -2591.5962 -2591.5962 -6617.9499 1633.82 -465.64197 -21022.028 -2591.5962 0 661500 -2591.6514 -2591.6514 -370.01421 225.76288 -576.50709 -759.29841 -2591.6514 0 661600 -2591.6518 -2591.6518 16.199581 24.991871 14.34656 9.2603129 -2591.6518 0 661700 -2591.6518 -2591.6518 3.7885684 10.58033 3.2708127 -2.4854374 -2591.6518 0 661800 -2591.6518 -2591.6518 -2.4427331 -0.19657266 -3.2157354 -3.9158912 -2591.6518 0 661900 -2591.6518 -2591.6518 -2.294538 -1.8527277 -1.8953636 -3.1355226 -2591.6518 0 662000 -2591.6518 -2591.6518 -1.1863525 -2.8238485 -0.16311965 -0.57208938 -2591.6518 0 662100 -2591.6518 -2591.6518 -0.34389298 -0.6829846 -0.43646497 0.087770625 -2591.6518 0 662200 -2591.6518 -2591.6518 -0.14916718 -0.32387105 -0.24983829 0.1262078 -2591.6518 0 Loop time of 1.35924 on 1 procs for 798 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.59618743 -2591.65182793 -2591.65182793 Force two-norm initial, final = 14.8405 0.000295496 Force max component initial, final = 14.0997 0.000217148 Final line search alpha, max atom move = 1 0.000217148 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 75.69 Neigh | 0.14886 | 0.14886 | 0.14886 | 0.0 | 10.95 Comm | 0.054272 | 0.054272 | 0.054272 | 0.0 | 3.99 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.06 Other | | 0.1264 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662200 -2592.6441 -2592.6441 -7957.108 1861.5155 -502.0271 -25230.812 -2592.6441 0 662300 -2592.7255 -2592.7255 -341.69751 -990.10865 -462.94911 427.96522 -2592.7255 0 662400 -2592.7264 -2592.7264 11.053791 -1.9681948 5.9554327 29.174134 -2592.7264 0 662500 -2592.7264 -2592.7264 3.0089586 12.00058 -0.50904117 -2.4646628 -2592.7264 0 662600 -2592.7264 -2592.7264 -3.9170867 1.5677588 -2.3652088 -10.95381 -2592.7264 0 662700 -2592.7264 -2592.7264 -5.2861548 -5.7995808 -5.4345874 -4.6242964 -2592.7264 0 662800 -2592.7264 -2592.7264 -0.03161573 -0.038939272 -0.077640438 0.021732521 -2592.7264 0 662900 -2592.7264 -2592.7264 -0.0063721625 -0.0044713873 -0.0067351465 -0.0079099537 -2592.7264 0 663000 -2592.7264 -2592.7264 1.9630732e-07 -9.8545744e-08 3.9588777e-07 2.9157995e-07 -2592.7264 0 663052 -2592.7264 -2592.7264 9.3864705e-08 1.4210344e-07 7.9018762e-08 6.0471912e-08 -2592.7264 0 Loop time of 1.60208 on 1 procs for 852 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 = -2592.64408974 -2592.72642405 -2592.72642405 Force two-norm initial, final = 17.8212 1.28391e-10 Force max component initial, final = 16.9172 9.52395e-11 Final line search alpha, max atom move = 1 9.52395e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 73.85 Neigh | 0.20275 | 0.20275 | 0.20275 | 0.0 | 12.66 Comm | 0.060374 | 0.060374 | 0.060374 | 0.0 | 3.77 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.06 Other | | 0.1547 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 162 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 : 663052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663052 -2593.9027 -2593.9027 -9448.9519 1694.7561 -553.10365 -29488.508 -2593.9027 0 663100 -2594.0104 -2594.0104 -320.43354 -631.84583 179.48022 -508.93501 -2594.0104 0 663200 -2594.017 -2594.017 -4.2630772 -20.735789 9.5997308 -1.6531732 -2594.017 0 663300 -2594.017 -2594.017 -61.919831 -39.077775 -36.728954 -109.95276 -2594.017 0 663400 -2594.017 -2594.017 -26.571779 -36.642683 -13.815908 -29.256745 -2594.017 0 663500 -2594.017 -2594.017 -0.76132701 -1.032845 -0.98534434 -0.26579165 -2594.017 0 663600 -2594.017 -2594.017 0.21804891 -0.1037615 0.78856258 -0.030654359 -2594.017 0 663694 -2594.017 -2594.017 0.005044045 0.016660089 -0.012156718 0.010628763 -2594.017 0 Loop time of 1.1731 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.90271361 -2594.01701781 -2594.01701781 Force two-norm initial, final = 20.8092 1.60635e-05 Force max component initial, final = 19.7644 1.11607e-05 Final line search alpha, max atom move = 1 1.11607e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81956 | 0.81956 | 0.81956 | 0.0 | 69.86 Neigh | 0.19878 | 0.19878 | 0.19878 | 0.0 | 16.95 Comm | 0.049647 | 0.049647 | 0.049647 | 0.0 | 4.23 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.1043 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 183 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 : 663694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663694 -2595.3728 -2595.3728 -10797.859 1406.2935 -542.7621 -33257.107 -2595.3728 0 663700 -2595.4716 -2595.4716 -9140.585 -8278.4729 -13419.906 -5723.3763 -2595.4716 0 663800 -2595.5212 -2595.5212 -580.60296 705.67188 -2105.3362 -342.14454 -2595.5212 0 663900 -2595.5218 -2595.5218 -8.9253033 -55.892516 47.5762 -18.459593 -2595.5218 0 664000 -2595.5218 -2595.5218 -7.4081027 -11.242404 -9.0381906 -1.943713 -2595.5218 0 664100 -2595.5218 -2595.5218 -0.010696999 4.9305362 -4.7139877 -0.24863954 -2595.5218 0 664200 -2595.5218 -2595.5218 0.23136361 0.613027 0.63758425 -0.55652044 -2595.5218 0 664300 -2595.5218 -2595.5218 -1.1065634 -1.389509 -0.66093216 -1.2692491 -2595.5218 0 664400 -2595.5218 -2595.5218 -0.72565185 -0.75987424 -0.55204344 -0.86503786 -2595.5218 0 664500 -2595.5218 -2595.5218 -0.021571533 -0.0088749676 -0.029606927 -0.026232703 -2595.5218 0 664600 -2595.5218 -2595.5218 -0.00016807203 0.00017056702 -0.00089001698 0.00021523389 -2595.5218 0 664617 -2595.5218 -2595.5218 0.00061841204 -7.8943672e-05 0.002183077 -0.00024889719 -2595.5218 0 Loop time of 1.70561 on 1 procs for 923 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 = -2595.37279326 -2595.5218447 -2595.5218447 Force two-norm initial, final = 23.4645 1.4797e-06 Force max component initial, final = 22.2804 1.46187e-06 Final line search alpha, max atom move = 1 1.46187e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 73.65 Neigh | 0.22473 | 0.22473 | 0.22473 | 0.0 | 13.18 Comm | 0.067982 | 0.067982 | 0.067982 | 0.0 | 3.99 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.1554 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 209 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 : 664617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664617 -2597.0418 -2597.0418 -11915.976 1017.2189 -468.32537 -36296.82 -2597.0418 0 664700 -2597.2225 -2597.2225 -214.94348 -366.16529 1286.0456 -1564.7107 -2597.2225 0 664800 -2597.2237 -2597.2237 -41.528899 -108.06549 -86.252973 69.731765 -2597.2237 0 664900 -2597.2237 -2597.2237 20.338194 27.184753 8.3113325 25.518495 -2597.2237 0 665000 -2597.2237 -2597.2237 4.8606859 4.5957562 4.5955913 5.3907102 -2597.2237 0 665100 -2597.2237 -2597.2237 0.35645266 0.26029489 0.43272783 0.37633527 -2597.2237 0 665200 -2597.2237 -2597.2237 0.47723252 0.52360358 0.36175301 0.54634097 -2597.2237 0 665300 -2597.2237 -2597.2237 0.088260542 -0.08932244 0.21351913 0.14058494 -2597.2237 0 665400 -2597.2237 -2597.2237 -0.031944131 0.014694886 0.0043108531 -0.11483813 -2597.2237 0 665500 -2597.2237 -2597.2237 -0.0094766941 0.010784903 -0.0072738357 -0.03194115 -2597.2237 0 665600 -2597.2237 -2597.2237 -0.016059788 -0.0031884053 -0.0018426767 -0.043148281 -2597.2237 0 665700 -2597.2237 -2597.2237 0.0089059015 0.0051433596 0.012325583 0.0092487621 -2597.2237 0 665726 -2597.2237 -2597.2237 0.00095278176 0.0019938245 -9.8687194e-05 0.00096320794 -2597.2237 0 Loop time of 2.3169 on 1 procs for 1109 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 = -2597.04184045 -2597.2237005 -2597.2237005 Force two-norm initial, final = 25.6178 1.77106e-06 Force max component initial, final = 24.3044 1.33421e-06 Final line search alpha, max atom move = 1 1.33421e-06 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 74.95 Neigh | 0.24723 | 0.24723 | 0.24723 | 0.0 | 10.67 Comm | 0.082415 | 0.082415 | 0.082415 | 0.0 | 3.56 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.06 Other | | 0.2491 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 184 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 : 665726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665726 -2598.8662 -2598.8662 -12710.478 319.05761 -295.97976 -38154.512 -2598.8662 0 665800 -2599.068 -2599.068 178.95158 738.94857 1508.8448 -1710.9386 -2599.068 0 665900 -2599.0708 -2599.0708 -33.073487 -41.279872 -28.870504 -29.070085 -2599.0708 0 666000 -2599.0708 -2599.0708 -60.166602 -74.434454 -258.7681 152.70274 -2599.0708 0 666100 -2599.0708 -2599.0708 4.4224764 -0.94498712 6.9854092 7.227007 -2599.0708 0 666200 -2599.0708 -2599.0708 -0.082691528 -0.018746989 -0.045414789 -0.1839128 -2599.0708 0 666300 -2599.0708 -2599.0708 0.0038701959 -0.0067611968 -0.035742309 0.054114094 -2599.0708 0 666400 -2599.0708 -2599.0708 0.0045007231 0.0081007324 0.0018559561 0.0035454808 -2599.0708 0 666500 -2599.0708 -2599.0708 -3.9978375e-06 -3.3575501e-06 -4.5731518e-06 -4.0628106e-06 -2599.0708 0 666559 -2599.0708 -2599.0708 -3.2072367e-07 -2.0649984e-07 -5.3131202e-07 -2.2435914e-07 -2599.0708 0 Loop time of 1.82361 on 1 procs for 833 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 = -2598.8661923 -2599.07081068 -2599.07081068 Force two-norm initial, final = 26.9435 5.14885e-10 Force max component initial, final = 25.5344 3.55396e-10 Final line search alpha, max atom move = 1 3.55396e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3477 | 1.3477 | 1.3477 | 0.0 | 73.90 Neigh | 0.22405 | 0.22405 | 0.22405 | 0.0 | 12.29 Comm | 0.06612 | 0.06612 | 0.06612 | 0.0 | 3.63 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.06 Other | | 0.1845 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 178 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 : 666559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666559 -2600.7552 -2600.7552 -12842.094 -872.54038 360.18995 -38013.931 -2600.7552 0 666600 -2600.952 -2600.952 -644.71482 -1328.6196 -2570.3838 1964.859 -2600.952 0 666700 -2600.9618 -2600.9618 618.94213 824.80655 296.47396 735.54587 -2600.9618 0 666800 -2600.9621 -2600.9621 -16.872709 -21.161894 -23.040912 -6.4153219 -2600.9621 0 666900 -2600.9621 -2600.9621 -18.969053 -4.2866603 6.764884 -59.385382 -2600.9621 0 667000 -2600.9621 -2600.9621 2.6447985 7.3336165 8.4563068 -7.8555276 -2600.9621 0 667100 -2600.9621 -2600.9621 -2.1074965 -0.18216315 -0.81472572 -5.3256006 -2600.9621 0 667200 -2600.9621 -2600.9621 0.012078152 0.0068461414 0.016352236 0.013036078 -2600.9621 0 667300 -2600.9621 -2600.9621 5.2495812e-06 0.00038344365 -2.3083151e-05 -0.00034461176 -2600.9621 0 667400 -2600.9621 -2600.9621 5.6354818e-08 -4.7670572e-07 2.2655017e-07 4.1922001e-07 -2600.9621 0 667439 -2600.9621 -2600.9621 1.1832505e-06 1.5486941e-06 4.5672136e-07 1.544336e-06 -2600.9621 0 Loop time of 1.93171 on 1 procs for 880 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 = -2600.7551764 -2600.96208659 -2600.96208659 Force two-norm initial, final = 26.8785 1.49998e-09 Force max component initial, final = 25.4261 1.03517e-09 Final line search alpha, max atom move = 1 1.03517e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2984 | 1.2984 | 1.2984 | 0.0 | 67.22 Neigh | 0.35158 | 0.35158 | 0.35158 | 0.0 | 18.20 Comm | 0.090463 | 0.090463 | 0.090463 | 0.0 | 4.68 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.05 Other | | 0.19 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 267 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 : 667439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667439 -2602.5539 -2602.5539 -12032.073 -2359.5253 1165.0557 -34901.75 -2602.5539 0 667500 -2602.7219 -2602.7219 1150.3273 4233.0478 -1412.3023 630.23643 -2602.7219 0 667600 -2602.7305 -2602.7305 50.241682 -113.80969 -36.035442 300.57018 -2602.7305 0 667700 -2602.7306 -2602.7306 -17.030863 -10.294338 -10.226523 -30.57173 -2602.7306 0 667800 -2602.7306 -2602.7306 -10.245947 -18.690732 -20.275563 8.2284537 -2602.7306 0 667900 -2602.7306 -2602.7306 -9.9340103 -22.662417 -1.245869 -5.8937454 -2602.7306 0 668000 -2602.7306 -2602.7306 0.0018274871 -0.53567987 0.24830989 0.29285244 -2602.7306 0 668100 -2602.7306 -2602.7306 -0.25083041 -0.92269781 -0.88497124 1.0551778 -2602.7306 0 668200 -2602.7306 -2602.7306 -0.00013303195 0.0021289879 0.002022231 -0.0045503147 -2602.7306 0 668300 -2602.7306 -2602.7306 4.2207778e-05 -8.5449925e-05 0.00052641469 -0.00031434143 -2602.7306 0 668400 -2602.7306 -2602.7306 -7.0926066e-08 1.5941118e-07 2.4012744e-08 -3.9620212e-07 -2602.7306 0 668431 -2602.7306 -2602.7306 -1.2258891e-06 -1.4551985e-06 3.7556857e-08 -2.2600258e-06 -2602.7306 0 Loop time of 2.01334 on 1 procs for 992 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 = -2602.55389171 -2602.73057863 -2602.73057863 Force two-norm initial, final = 24.7619 1.84234e-09 Force max component initial, final = 23.3317 1.51096e-09 Final line search alpha, max atom move = 1 1.51096e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 72.75 Neigh | 0.27232 | 0.27232 | 0.27232 | 0.0 | 13.53 Comm | 0.081887 | 0.081887 | 0.081887 | 0.0 | 4.07 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.06 Other | | 0.1932 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 231 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 : 668431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668431 -2604.0355 -2604.0355 -9816.5487 -4068.2362 2437.0753 -27818.485 -2604.0355 0 668500 -2604.1432 -2604.1432 253.86711 1905.5572 -261.77254 -882.18334 -2604.1432 0 668600 -2604.1467 -2604.1467 -153.3783 -73.051133 -168.47034 -218.61344 -2604.1467 0 668700 -2604.1468 -2604.1468 -12.792275 2.5438008 -18.889492 -22.031133 -2604.1468 0 668800 -2604.1468 -2604.1468 -0.57494065 -0.87392295 0.52146569 -1.3723647 -2604.1468 0 668900 -2604.1468 -2604.1468 -0.58845183 -0.6572695 -0.10231937 -1.0057666 -2604.1468 0 669000 -2604.1468 -2604.1468 -0.60180966 -1.9979368 -0.64884669 0.84135449 -2604.1468 0 669054 -2604.1468 -2604.1468 0.024558274 0.0041291491 0.36108816 -0.29154248 -2604.1468 0 Loop time of 1.39438 on 1 procs for 623 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 = -2604.03551932 -2604.14678096 -2604.14678096 Force two-norm initial, final = 19.9618 0.000358885 Force max component initial, final = 18.5875 0.000241167 Final line search alpha, max atom move = 1 0.000241167 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92866 | 0.92866 | 0.92866 | 0.0 | 66.60 Neigh | 0.26801 | 0.26801 | 0.26801 | 0.0 | 19.22 Comm | 0.071836 | 0.071836 | 0.071836 | 0.0 | 5.15 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1249 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 212 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 : 669054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669054 -2604.9427 -2604.9427 -5915.6909 -5483.5713 4228.9726 -16492.474 -2604.9427 0 669100 -2604.9798 -2604.9798 -60.643996 -257.83194 439.60312 -363.70317 -2604.9798 0 669200 -2604.9812 -2604.9812 9.1757285 161.18303 -87.481918 -46.17393 -2604.9812 0 669300 -2604.9813 -2604.9813 -8.3054338 -21.029102 -12.034332 8.1471329 -2604.9813 0 669400 -2604.9813 -2604.9813 -0.48751228 -17.07995 3.6056027 12.01181 -2604.9813 0 669500 -2604.9813 -2604.9813 4.2259292 -1.253748 5.7025052 8.2290303 -2604.9813 0 669600 -2604.9813 -2604.9813 0.043074282 0.4191301 -0.13734296 -0.15256429 -2604.9813 0 669700 -2604.9813 -2604.9813 -0.045576244 0.068484129 -0.00060615123 -0.20460671 -2604.9813 0 669800 -2604.9813 -2604.9813 -0.0028128087 -0.0030803267 -0.002541656 -0.0028164434 -2604.9813 0 669881 -2604.9813 -2604.9813 2.2061144e-06 8.342202e-07 3.0114726e-06 2.7726504e-06 -2604.9813 0 Loop time of 1.67144 on 1 procs for 827 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 = -2604.94268831 -2604.98126178 -2604.98126178 Force two-norm initial, final = 12.5799 2.7957e-09 Force max component initial, final = 11.0157 2.01077e-09 Final line search alpha, max atom move = 1 2.01077e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 75.75 Neigh | 0.17914 | 0.17914 | 0.17914 | 0.0 | 10.72 Comm | 0.064714 | 0.064714 | 0.064714 | 0.0 | 3.87 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.1603 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 147 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 : 669881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669881 -2605.1241 -2605.1241 -1067.3822 -6660.9472 6035.0029 -2576.2023 -2605.1241 0 669900 -2605.1255 -2605.1255 485.24155 441.25983 535.62466 478.84017 -2605.1255 0 670000 -2605.1257 -2605.1257 8.7431242 1.5594679 -2.6363933 27.306298 -2605.1257 0 670100 -2605.1257 -2605.1257 2.8647203 6.2408547 0.46754399 1.8857622 -2605.1257 0 670200 -2605.1257 -2605.1257 0.22115392 -0.15917031 0.081491774 0.74114029 -2605.1257 0 670300 -2605.1257 -2605.1257 1.3246842 0.50382993 1.8192736 1.650949 -2605.1257 0 670376 -2605.1257 -2605.1257 -0.0063098914 0.016890848 -0.036675566 0.00085504403 -2605.1257 0 Loop time of 1.00043 on 1 procs for 495 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 = -2605.12405929 -2605.12565417 -2605.12565417 Force two-norm initial, final = 6.27747 9.31535e-05 Force max component initial, final = 4.44802 2.44864e-05 Final line search alpha, max atom move = 1 2.44864e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74433 | 0.74433 | 0.74433 | 0.0 | 74.40 Neigh | 0.096255 | 0.096255 | 0.096255 | 0.0 | 9.62 Comm | 0.058462 | 0.058462 | 0.058462 | 0.0 | 5.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.1006 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670376 -2604.6356 -2604.6356 3336.1667 -7340.9222 7098.1214 10251.301 -2604.6356 0 670400 -2604.6488 -2604.6488 985.40452 2111.2057 762.71778 82.290051 -2604.6488 0 670500 -2604.6503 -2604.6503 212.40201 291.23745 186.36997 159.59861 -2604.6503 0 670600 -2604.6503 -2604.6503 -11.412518 1.3031657 0.15520016 -35.695919 -2604.6503 0 670700 -2604.6503 -2604.6503 0.3158004 -2.1386496 1.0117712 2.0742796 -2604.6503 0 670800 -2604.6503 -2604.6503 -0.42529066 -0.084318035 -0.82079015 -0.37076378 -2604.6503 0 670900 -2604.6503 -2604.6503 -0.14484991 -0.14229945 -0.20871735 -0.083532926 -2604.6503 0 670970 -2604.6503 -2604.6503 -0.10133646 -0.18162601 -0.086473695 -0.035909659 -2604.6503 0 Loop time of 1.45567 on 1 procs for 594 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 = -2604.63558366 -2604.65028384 -2604.65028384 Force two-norm initial, final = 9.97792 0.000210409 Force max component initial, final = 6.84532 0.00012132 Final line search alpha, max atom move = 1 0.00012132 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 70.59 Neigh | 0.23502 | 0.23502 | 0.23502 | 0.0 | 16.15 Comm | 0.076139 | 0.076139 | 0.076139 | 0.0 | 5.23 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.05 Other | | 0.116 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 128 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 : 670970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670970 -2603.7077 -2603.7077 6772.5299 -6839.4457 7595.3135 19561.722 -2603.7077 0 671000 -2603.7523 -2603.7523 382.02335 649.34486 224.73771 271.98748 -2603.7523 0 671100 -2603.7566 -2603.7566 418.95129 903.02105 308.57685 45.255984 -2603.7566 0 671200 -2603.7568 -2603.7568 -40.008569 -40.061917 -67.321579 -12.642212 -2603.7568 0 671300 -2603.7568 -2603.7568 3.2925268 9.3926165 -1.2499572 1.734921 -2603.7568 0 671400 -2603.7568 -2603.7568 8.1374826 9.8399438 4.5719 10.000604 -2603.7568 0 671500 -2603.7568 -2603.7568 5.3415191 3.5833417 6.0119171 6.4292986 -2603.7568 0 671600 -2603.7568 -2603.7568 0.2907976 0.35173364 0.57291291 -0.052253746 -2603.7568 0 671696 -2603.7568 -2603.7568 0.0063232712 0.0090745837 0.007670992 0.0022242381 -2603.7568 0 Loop time of 1.56995 on 1 procs for 726 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 = -2603.70766547 -2603.75675881 -2603.75675881 Force two-norm initial, final = 15.4835 4.79789e-05 Force max component initial, final = 13.0638 1.02808e-05 Final line search alpha, max atom move = 1 1.02808e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 70.65 Neigh | 0.25759 | 0.25759 | 0.25759 | 0.0 | 16.41 Comm | 0.061069 | 0.061069 | 0.061069 | 0.0 | 3.89 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.05 Other | | 0.1411 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 188 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 : 671696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671696 -2602.5983 -2602.5983 8678.483 -6156.536 7325.5542 24866.431 -2602.5983 0 671700 -2602.6258 -2602.6258 -24570.651 -37404.532 -34622.454 -1684.9683 -2602.6258 0 671800 -2602.6716 -2602.6716 -79.886991 -118.19551 -326.83573 205.37026 -2602.6716 0 671900 -2602.6718 -2602.6718 25.440151 101.30886 12.282081 -37.270486 -2602.6718 0 672000 -2602.6718 -2602.6718 -13.299278 -7.511989 -3.0050347 -29.38081 -2602.6718 0 672100 -2602.6718 -2602.6718 1.8163519 0.81849261 2.6364914 1.9940718 -2602.6718 0 672200 -2602.6718 -2602.6718 0.067256302 -0.39295535 1.034127 -0.43940277 -2602.6718 0 672270 -2602.6718 -2602.6718 7.8893857e-05 0.00033134901 -0.002753528 0.0026588605 -2602.6718 0 Loop time of 1.19029 on 1 procs for 574 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 = -2602.59832959 -2602.67179615 -2602.67179615 Force two-norm initial, final = 18.7324 4.1516e-06 Force max component initial, final = 16.6102 1.83963e-06 Final line search alpha, max atom move = 1 1.83963e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80851 | 0.80851 | 0.80851 | 0.0 | 67.93 Neigh | 0.22058 | 0.22058 | 0.22058 | 0.0 | 18.53 Comm | 0.050844 | 0.050844 | 0.050844 | 0.0 | 4.27 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.06 Other | | 0.1095 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 192 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 : 672270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672270 -2601.4936 -2601.4936 8798.5502 -5380.8712 6483.5655 25292.956 -2601.4936 0 672300 -2601.564 -2601.564 261.00053 449.69987 758.43187 -425.13015 -2601.564 0 672400 -2601.5698 -2601.5698 284.64529 41.703593 140.07026 672.162 -2601.5698 0 672500 -2601.5699 -2601.5699 -43.532094 3.2499994 -59.824124 -74.022156 -2601.5699 0 672600 -2601.5699 -2601.5699 -21.753916 -43.256808 -28.28997 6.2850298 -2601.5699 0 672700 -2601.5699 -2601.5699 -26.538562 -41.759081 -38.363197 0.50659223 -2601.5699 0 672800 -2601.5699 -2601.5699 -0.20133913 0.38176228 -0.32584297 -0.65993668 -2601.5699 0 672900 -2601.5699 -2601.5699 -0.2798522 -1.3076833 -0.0059788573 0.47410552 -2601.5699 0 672926 -2601.5699 -2601.5699 0.015424849 -0.22577965 0.043697653 0.22835654 -2601.5699 0 Loop time of 1.54531 on 1 procs for 656 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 = -2601.4936309 -2601.569919 -2601.569919 Force two-norm initial, final = 18.7813 0.000238163 Force max component initial, final = 16.9 0.000152573 Final line search alpha, max atom move = 1 0.000152573 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 66.99 Neigh | 0.30083 | 0.30083 | 0.30083 | 0.0 | 19.47 Comm | 0.061694 | 0.061694 | 0.061694 | 0.0 | 3.99 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1466 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 231 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 : 672926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672926 -2600.5025 -2600.5025 8001.7191 -4536.2008 5440.1619 23101.196 -2600.5025 0 673000 -2600.5642 -2600.5642 1420.3252 2307.2192 934.78652 1018.9699 -2600.5642 0 673100 -2600.5656 -2600.5656 -4.3489027 -8.8329167 -33.728783 29.514991 -2600.5656 0 673200 -2600.5656 -2600.5656 -6.2895554 -29.320066 -4.7762711 15.227671 -2600.5656 0 673300 -2600.5656 -2600.5656 2.9272269 1.0077383 3.5554087 4.2185338 -2600.5656 0 673400 -2600.5656 -2600.5656 -1.9434434 -1.6299132 -7.0221812 2.8217642 -2600.5656 0 673500 -2600.5656 -2600.5656 -0.054861442 -0.63187226 0.34030525 0.12698268 -2600.5656 0 673600 -2600.5656 -2600.5656 -0.62183934 -0.29134785 -1.2146142 -0.35955592 -2600.5656 0 673700 -2600.5656 -2600.5656 0.06915232 0.26158797 0.067858443 -0.12198945 -2600.5656 0 673751 -2600.5656 -2600.5656 -0.044244724 -0.0065787048 -0.065933893 -0.060221574 -2600.5656 0 Loop time of 1.68281 on 1 procs for 825 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 = -2600.50247421 -2600.56560707 -2600.56560707 Force two-norm initial, final = 17.0347 6.60638e-05 Force max component initial, final = 15.4403 4.40788e-05 Final line search alpha, max atom move = 1 4.40788e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1881 | 1.1881 | 1.1881 | 0.0 | 70.60 Neigh | 0.25001 | 0.25001 | 0.25001 | 0.0 | 14.86 Comm | 0.073195 | 0.073195 | 0.073195 | 0.0 | 4.35 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.06 Other | | 0.1703 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 198 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 : 673751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673751 -2599.678 -2599.678 6835.1073 -3478.0432 4393.623 19589.742 -2599.678 0 673800 -2599.721 -2599.721 271.73855 46.923142 435.81066 332.48184 -2599.721 0 673900 -2599.723 -2599.723 -490.37567 -850.8224 -327.70061 -292.60401 -2599.723 0 674000 -2599.723 -2599.723 -18.06829 -61.144944 50.477663 -43.537588 -2599.723 0 674100 -2599.723 -2599.723 0.80854084 3.0673757 -7.3135927 6.6718396 -2599.723 0 674200 -2599.723 -2599.723 2.1091001 5.4090482 5.1928266 -4.2745745 -2599.723 0 674275 -2599.723 -2599.723 -0.34123946 -0.52741301 -0.38608854 -0.11021682 -2599.723 0 Loop time of 1.30605 on 1 procs for 524 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 = -2599.67804788 -2599.72302057 -2599.72302057 Force two-norm initial, final = 14.3556 0.000520644 Force max component initial, final = 13.097 0.000352718 Final line search alpha, max atom move = 1 0.000352718 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82341 | 0.82341 | 0.82341 | 0.0 | 63.05 Neigh | 0.32785 | 0.32785 | 0.32785 | 0.0 | 25.10 Comm | 0.050317 | 0.050317 | 0.050317 | 0.0 | 3.85 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.1037 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 202 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 : 674275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674275 -2599.0508 -2599.0508 5271.7998 -2588.1375 3289.7863 15113.751 -2599.0508 0 674300 -2599.0746 -2599.0746 -594.35152 -360.41765 -522.24578 -900.39112 -2599.0746 0 674400 -2599.0775 -2599.0775 64.028374 19.485339 96.744755 75.85503 -2599.0775 0 674500 -2599.0775 -2599.0775 -34.798518 -4.2513668 -106.71369 6.5695038 -2599.0775 0 674600 -2599.0775 -2599.0775 1.9937649 1.5686198 2.4142881 1.9983869 -2599.0775 0 674700 -2599.0775 -2599.0775 -2.2197235 -2.8692745 -1.4051277 -2.3847684 -2599.0775 0 674800 -2599.0775 -2599.0775 -0.025318926 1.4256632 -1.3194102 -0.18220969 -2599.0775 0 674900 -2599.0775 -2599.0775 -0.0051112142 -0.001391943 -0.0049408638 -0.0090008357 -2599.0775 0 675000 -2599.0775 -2599.0775 -3.2979195e-06 -0.00037967926 0.0001770232 0.0001927623 -2599.0775 0 675100 -2599.0775 -2599.0775 2.1625478e-08 2.4971832e-07 -5.934816e-07 4.0863972e-07 -2599.0775 0 675138 -2599.0775 -2599.0775 -1.2776042e-07 -1.2346789e-07 -3.8836184e-08 -2.2097718e-07 -2599.0775 0 Loop time of 1.65531 on 1 procs for 863 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 = -2599.05080072 -2599.07749821 -2599.07749821 Force two-norm initial, final = 11.0407 1.87011e-10 Force max component initial, final = 10.107 1.47771e-10 Final line search alpha, max atom move = 1 1.47771e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2391 | 1.2391 | 1.2391 | 0.0 | 74.86 Neigh | 0.1814 | 0.1814 | 0.1814 | 0.0 | 10.96 Comm | 0.065977 | 0.065977 | 0.065977 | 0.0 | 3.99 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.06 Other | | 0.1676 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 143 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 : 675138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675138 -2598.6332 -2598.6332 3420.0719 -1879.1513 2139.8354 9999.5315 -2598.6332 0 675200 -2598.6448 -2598.6448 74.880774 37.417821 149.80632 37.418179 -2598.6448 0 675300 -2598.6451 -2598.6451 39.431133 4.4091835 88.177468 25.706746 -2598.6451 0 675400 -2598.6451 -2598.6451 3.4410378 2.0041857 2.7170514 5.6018762 -2598.6451 0 675500 -2598.6451 -2598.6451 -4.2896713 1.6478059 -12.81984 -1.6969798 -2598.6451 0 675600 -2598.6451 -2598.6451 0.088772437 -0.26219136 0.43098698 0.097521689 -2598.6451 0 675700 -2598.6451 -2598.6451 0.84700155 1.0376106 0.40349461 1.0998995 -2598.6451 0 675800 -2598.6451 -2598.6451 0.030250411 0.012597039 0.010577795 0.0675764 -2598.6451 0 675900 -2598.6451 -2598.6451 -0.0031415773 -0.00078472188 -0.0043100374 -0.0043299725 -2598.6451 0 676000 -2598.6451 -2598.6451 -7.1420157e-06 -4.1486239e-06 -8.9866067e-06 -8.2908167e-06 -2598.6451 0 676100 -2598.6451 -2598.6451 -2.1160112e-07 -2.0342394e-07 -2.924907e-07 -1.3888872e-07 -2598.6451 0 676118 -2598.6451 -2598.6451 3.6035198e-09 -4.3067278e-08 -1.6063691e-08 6.9941528e-08 -2598.6451 0 Loop time of 1.88123 on 1 procs for 980 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 = -2598.63315438 -2598.64511166 -2598.64511166 Force two-norm initial, final = 7.32193 1.41068e-10 Force max component initial, final = 6.68828 4.67805e-11 Final line search alpha, max atom move = 1 4.67805e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.458 | 1.458 | 1.458 | 0.0 | 77.50 Neigh | 0.16282 | 0.16282 | 0.16282 | 0.0 | 8.65 Comm | 0.071498 | 0.071498 | 0.071498 | 0.0 | 3.80 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.06 Other | | 0.1874 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 140 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 : 676118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676118 -2598.4304 -2598.4304 1718.1974 -793.94838 1014.8527 4933.6879 -2598.4304 0 676200 -2598.4333 -2598.4333 -119.19404 -65.821312 -142.18748 -149.57331 -2598.4333 0 676300 -2598.4334 -2598.4334 -0.39302579 -0.16115652 3.8241475 -4.8420683 -2598.4334 0 676400 -2598.4334 -2598.4334 11.133804 4.9533538 14.375705 14.072352 -2598.4334 0 676500 -2598.4334 -2598.4334 -0.056697785 0.054436872 -0.1716456 -0.052884628 -2598.4334 0 676600 -2598.4334 -2598.4334 -0.00099998907 -0.00082466174 -0.00075247681 -0.0014228287 -2598.4334 0 676700 -2598.4334 -2598.4334 2.1507232e-06 3.1058909e-06 9.6467329e-07 2.3816054e-06 -2598.4334 0 676744 -2598.4334 -2598.4334 -2.6151811e-06 -2.6590846e-06 -9.7498726e-07 -4.2114715e-06 -2598.4334 0 Loop time of 1.30053 on 1 procs for 626 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 = -2598.43043427 -2598.4333684 -2598.4333684 Force two-norm initial, final = 3.5909 3.4066e-09 Force max component initial, final = 3.30037 2.81723e-09 Final line search alpha, max atom move = 1 2.81723e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 79.23 Neigh | 0.10513 | 0.10513 | 0.10513 | 0.0 | 8.08 Comm | 0.046046 | 0.046046 | 0.046046 | 0.0 | 3.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.1181 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676744 -2598.4429 -2598.4429 -60.807618 29.563478 -32.452481 -179.53385 -2598.4429 0 676800 -2598.4429 -2598.4429 -5.8968014 -3.4234109 -5.6853048 -8.5816885 -2598.4429 0 676900 -2598.4429 -2598.4429 -0.17995612 -0.26527747 -0.10241283 -0.17217804 -2598.4429 0 677000 -2598.4429 -2598.4429 -0.16370697 -0.093335835 -0.24780825 -0.14997684 -2598.4429 0 677004 -2598.4429 -2598.4429 -0.068494895 0.035926806 -0.046484086 -0.1949274 -2598.4429 0 Loop time of 0.472688 on 1 procs for 260 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 = -2598.44293598 -2598.44293944 -2598.44293944 Force two-norm initial, final = 0.128966 0.000189355 Force max component initial, final = 0.120106 0.000130405 Final line search alpha, max atom move = 1 0.000130405 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37383 | 0.37383 | 0.37383 | 0.0 | 79.09 Neigh | 0.031119 | 0.031119 | 0.031119 | 0.0 | 6.58 Comm | 0.017362 | 0.017362 | 0.017362 | 0.0 | 3.67 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.07 Other | | 0.04999 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677004 -2598.6713 -2598.6713 -1829.2927 853.6712 -1080.3807 -5261.1685 -2598.6713 0 677100 -2598.6746 -2598.6746 50.706805 46.692998 -21.620327 127.04774 -2598.6746 0 677200 -2598.6746 -2598.6746 0.72102622 5.5048392 -1.9785885 -1.3631721 -2598.6746 0 677300 -2598.6746 -2598.6746 -0.88708075 -0.3452033 -2.3898061 0.073767122 -2598.6746 0 677400 -2598.6746 -2598.6746 -1.5828771 -2.8842182 -0.89658046 -0.96783247 -2598.6746 0 677500 -2598.6746 -2598.6746 -0.44951895 -0.37400591 -0.62614729 -0.34840365 -2598.6746 0 677600 -2598.6746 -2598.6746 -0.50256977 -0.13703864 -0.85744931 -0.51322137 -2598.6746 0 677700 -2598.6746 -2598.6746 -0.48540175 -0.58283506 -0.23095166 -0.64241852 -2598.6746 0 677800 -2598.6746 -2598.6746 -0.061275712 -0.035556105 -0.076055384 -0.072215647 -2598.6746 0 677900 -2598.6746 -2598.6746 -8.1744976e-05 -0.0023037907 0.0047405656 -0.0026820098 -2598.6746 0 678000 -2598.6746 -2598.6746 0.00011868634 0.00019299675 0.00012660394 3.645833e-05 -2598.6746 0 678053 -2598.6746 -2598.6746 -1.9804966e-08 8.3706705e-06 -1.50747e-05 6.6446144e-06 -2598.6746 0 Loop time of 1.94072 on 1 procs for 1049 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 = -2598.67129509 -2598.67462354 -2598.67462354 Force two-norm initial, final = 3.82029 1.27025e-08 Force max component initial, final = 3.51966 1.00841e-08 Final line search alpha, max atom move = 1 1.00841e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5462 | 1.5462 | 1.5462 | 0.0 | 79.67 Neigh | 0.121 | 0.121 | 0.121 | 0.0 | 6.24 Comm | 0.070114 | 0.070114 | 0.070114 | 0.0 | 3.61 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.06 Other | | 0.202 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 110 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 : 678053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678053 -2599.1144 -2599.1144 -3212.5804 1887.1572 -1841.2425 -9683.656 -2599.1144 0 678100 -2599.1261 -2599.1261 170.77466 125.7001 24.686509 361.93737 -2599.1261 0 678200 -2599.1266 -2599.1266 -7.2174251 4.356885 -20.725895 -5.2832648 -2599.1266 0 678300 -2599.1266 -2599.1266 5.9511097 15.109424 6.4470146 -3.703109 -2599.1266 0 678400 -2599.1266 -2599.1266 -2.5083167 0.90970206 -1.8700613 -6.5645908 -2599.1266 0 678474 -2599.1266 -2599.1266 -0.16405635 0.050677048 0.11752314 -0.66036925 -2599.1266 0 Loop time of 0.973818 on 1 procs for 421 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 = -2599.11444497 -2599.12660809 -2599.12660809 Force two-norm initial, final = 7.07616 0.000482861 Force max component initial, final = 6.47779 0.000441755 Final line search alpha, max atom move = 1 0.000441755 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6869 | 0.6869 | 0.6869 | 0.0 | 70.54 Neigh | 0.16406 | 0.16406 | 0.16406 | 0.0 | 16.85 Comm | 0.037345 | 0.037345 | 0.037345 | 0.0 | 3.83 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.05 Other | | 0.08491 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 125 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 : 678474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678474 -2599.7652 -2599.7652 -4920.4758 2498.0278 -3022.1457 -14237.31 -2599.7652 0 678500 -2599.7892 -2599.7892 -6.8287734 -433.69709 572.79175 -159.58098 -2599.7892 0 678600 -2599.7914 -2599.7914 -26.719101 -56.200456 -25.18252 1.2256749 -2599.7914 0 678700 -2599.7915 -2599.7915 12.028838 42.657037 0.061396271 -6.631919 -2599.7915 0 678800 -2599.7915 -2599.7915 -6.887826 8.5991503 -44.405746 15.143118 -2599.7915 0 678900 -2599.7915 -2599.7915 -2.6766247 -2.5894281 -4.0420338 -1.3984123 -2599.7915 0 679000 -2599.7915 -2599.7915 0.58543929 0.14386963 0.82209675 0.79035149 -2599.7915 0 679100 -2599.7915 -2599.7915 0.03393327 0.032960277 0.048414132 0.020425402 -2599.7915 0 679200 -2599.7915 -2599.7915 1.0534929e-06 -0.0005984908 0.00019794473 0.00040370655 -2599.7915 0 679300 -2599.7915 -2599.7915 1.3018193e-07 8.5363629e-08 -1.2126764e-07 4.2644979e-07 -2599.7915 0 679315 -2599.7915 -2599.7915 -2.1125059e-07 -5.1701973e-07 -5.5587984e-07 4.3914779e-07 -2599.7915 0 Loop time of 1.8533 on 1 procs for 841 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 = -2599.76517351 -2599.79145691 -2599.79145691 Force two-norm initial, final = 10.3986 5.9142e-10 Force max component initial, final = 9.52268 3.71738e-10 Final line search alpha, max atom move = 1 3.71738e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 68.05 Neigh | 0.30108 | 0.30108 | 0.30108 | 0.0 | 16.25 Comm | 0.078231 | 0.078231 | 0.078231 | 0.0 | 4.22 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.05 Other | | 0.2117 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 188 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 : 679315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679315 -2600.607 -2600.607 -6346.1007 3288.3902 -4136.1423 -18190.55 -2600.607 0 679400 -2600.6498 -2600.6498 1519.7541 -534.67924 4708.0887 385.85299 -2600.6498 0 679500 -2600.6504 -2600.6504 -67.76367 53.960013 -37.167803 -220.08322 -2600.6504 0 679600 -2600.6504 -2600.6504 1.1998569 29.922087 -101.33255 75.010029 -2600.6504 0 679700 -2600.6504 -2600.6504 -0.35640715 -2.5024843 -5.876063 7.3093259 -2600.6504 0 679800 -2600.6504 -2600.6504 -0.085670622 -0.089532398 -0.10285851 -0.064620959 -2600.6504 0 679900 -2600.6504 -2600.6504 1.141728e-05 0.0011947058 -0.0020276519 0.00086719798 -2600.6504 0 680000 -2600.6504 -2600.6504 0.0025996287 0.0019436628 0.0023573577 0.0034978655 -2600.6504 0 680089 -2600.6504 -2600.6504 5.8724738e-08 -1.5490281e-07 -3.0719812e-08 3.6179684e-07 -2600.6504 0 Loop time of 1.49164 on 1 procs for 774 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 = -2600.60698665 -2600.65043309 -2600.65043309 Force two-norm initial, final = 13.3303 4.20831e-10 Force max component initial, final = 12.1644 2.41949e-10 Final line search alpha, max atom move = 1 2.41949e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1016 | 1.1016 | 1.1016 | 0.0 | 73.85 Neigh | 0.16126 | 0.16126 | 0.16126 | 0.0 | 10.81 Comm | 0.067074 | 0.067074 | 0.067074 | 0.0 | 4.50 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.1607 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 540.931 Neighbor list builds = 136 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 : 680089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680089 -2601.6084 -2601.6084 -7346.5845 3917.9762 -4979.5233 -20978.206 -2601.6084 0 680100 -2601.6575 -2601.6575 1310.0048 4448.5049 -1097.7543 579.26373 -2601.6575 0 680200 -2601.6682 -2601.6682 -19.763408 152.71065 -398.52797 186.52709 -2601.6682 0 680300 -2601.6683 -2601.6683 -1.306103 -10.141364 -9.7404263 15.963481 -2601.6683 0 680400 -2601.6683 -2601.6683 -0.77041589 33.612496 -36.106927 0.18318257 -2601.6683 0 680500 -2601.6683 -2601.6683 -0.31703209 -0.35055247 0.94662806 -1.5471719 -2601.6683 0 680600 -2601.6683 -2601.6683 -0.29071977 0.34803772 -0.049610028 -1.170587 -2601.6683 0 680700 -2601.6683 -2601.6683 0.054495285 -0.029667862 0.082969289 0.11018443 -2601.6683 0 680800 -2601.6683 -2601.6683 3.3533259e-05 2.6853113e-05 4.2333499e-05 3.1413165e-05 -2601.6683 0 680881 -2601.6683 -2601.6683 -9.1976068e-08 -2.4722114e-08 -6.4996353e-08 -1.8620974e-07 -2601.6683 0 Loop time of 1.57741 on 1 procs for 792 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 = -2601.60837682 -2601.66833448 -2601.66833448 Force two-norm initial, final = 15.4367 1.97137e-10 Force max component initial, final = 14.0251 1.24496e-10 Final line search alpha, max atom move = 1 1.24496e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 75.22 Neigh | 0.19408 | 0.19408 | 0.19408 | 0.0 | 12.30 Comm | 0.058344 | 0.058344 | 0.058344 | 0.0 | 3.70 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1374 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62780 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 541.207 Neighbor list builds = 184 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 : 680881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680881 -2602.7082 -2602.7082 -7820.4227 4809.2681 -5759.0015 -22511.535 -2602.7082 0 680900 -2602.7692 -2602.7692 -4640.3643 -6728.4307 -2191.7862 -5000.8761 -2602.7692 0 681000 -2602.7783 -2602.7783 44.659572 -48.547617 -118.39519 300.92152 -2602.7783 0 681100 -2602.7784 -2602.7784 -10.002018 -17.418521 19.394226 -31.98176 -2602.7784 0 681200 -2602.7784 -2602.7784 -3.1271874 1.8576139 -1.7707256 -9.4684506 -2602.7784 0 681300 -2602.7784 -2602.7784 0.20540182 -0.10269339 1.6299877 -0.91108884 -2602.7784 0 681400 -2602.7784 -2602.7784 -0.0051804681 -0.01432512 0.059893186 -0.06110947 -2602.7784 0 681500 -2602.7784 -2602.7784 -0.0031807444 0.0057584697 -0.043920611 0.028619908 -2602.7784 0 681600 -2602.7784 -2602.7784 -0.00035926576 -0.006995149 -0.0095812297 0.015498581 -2602.7784 0 681700 -2602.7784 -2602.7784 5.4200454e-08 -2.5679534e-07 -1.813912e-07 6.007879e-07 -2602.7784 0 681738 -2602.7784 -2602.7784 -6.3838664e-07 2.5457645e-07 -4.9044543e-07 -1.6792909e-06 -2602.7784 0 Loop time of 1.60276 on 1 procs for 857 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 = -2602.70822744 -2602.77843879 -2602.77843879 Force two-norm initial, final = 16.7058 1.18876e-09 Force max component initial, final = 15.0459 1.12244e-09 Final line search alpha, max atom move = 1 1.12244e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 72.90 Neigh | 0.1986 | 0.1986 | 0.1986 | 0.0 | 12.39 Comm | 0.075919 | 0.075919 | 0.075919 | 0.0 | 4.74 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.06 Other | | 0.1586 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62820 ave 62820 max 62820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62820 Ave neighs/atom = 541.552 Neighbor list builds = 184 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 : 681738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681738 -2603.7949 -2603.7949 -7395.7039 5674.7542 -6415.7049 -21446.161 -2603.7949 0 681800 -2603.8592 -2603.8592 136.19126 323.32929 249.59549 -164.35099 -2603.8592 0 681900 -2603.8609 -2603.8609 6.0315676 -14.33718 -4.169392 36.601275 -2603.8609 0 682000 -2603.8609 -2603.8609 -6.7811054 13.507566 -22.431281 -11.419601 -2603.8609 0 682100 -2603.8609 -2603.8609 -1.4885168 3.7474212 -0.94085193 -7.2721195 -2603.8609 0 682200 -2603.8609 -2603.8609 -0.5357504 -1.0544384 -1.1685364 0.61572358 -2603.8609 0 682284 -2603.8609 -2603.8609 0.32153492 0.39672703 0.31443435 0.25344336 -2603.8609 0 Loop time of 1.31318 on 1 procs for 546 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 = -2603.79485108 -2603.86094661 -2603.86094661 Force two-norm initial, final = 16.2554 0.000383299 Force max component initial, final = 14.3294 0.000264955 Final line search alpha, max atom move = 1 0.000264955 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93013 | 0.93013 | 0.93013 | 0.0 | 70.83 Neigh | 0.22696 | 0.22696 | 0.22696 | 0.0 | 17.28 Comm | 0.044506 | 0.044506 | 0.044506 | 0.0 | 3.39 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.1108 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62828 ave 62828 max 62828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62828 Ave neighs/atom = 541.621 Neighbor list builds = 188 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 : 682284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682284 -2604.6927 -2604.6927 -6057.9837 6187.3808 -6852.2422 -17509.09 -2604.6927 0 682300 -2604.7312 -2604.7312 -168.64297 -824.1534 921.61872 -603.39424 -2604.7312 0 682400 -2604.7367 -2604.7367 -198.82713 -11.10711 -389.17989 -196.19438 -2604.7367 0 682500 -2604.7368 -2604.7368 32.793099 -4.5932156 21.960436 81.012076 -2604.7368 0 682600 -2604.7368 -2604.7368 -2.325736 -0.23776024 -2.863689 -3.8757587 -2604.7368 0 682700 -2604.7368 -2604.7368 3.0327349 1.2476083 5.0169757 2.8336207 -2604.7368 0 682800 -2604.7368 -2604.7368 0.079931809 -0.28842834 0.48411075 0.044113017 -2604.7368 0 682900 -2604.7368 -2604.7368 -0.0014134778 0.050033348 -0.047590025 -0.0066837567 -2604.7368 0 682945 -2604.7368 -2604.7368 0.001450817 0.038306963 -0.062912584 0.028958072 -2604.7368 0 Loop time of 1.16832 on 1 procs for 661 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 = -2604.69268993 -2604.73677968 -2604.73677968 Force two-norm initial, final = 13.8688 5.51461e-05 Force max component initial, final = 11.6955 4.20202e-05 Final line search alpha, max atom move = 1 4.20202e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87134 | 0.87134 | 0.87134 | 0.0 | 74.58 Neigh | 0.14235 | 0.14235 | 0.14235 | 0.0 | 12.18 Comm | 0.04591 | 0.04591 | 0.04591 | 0.0 | 3.93 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1079 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682945 -2605.1657 -2605.1657 -3061.2453 6688.2539 -6692.5982 -9179.3915 -2605.1657 0 683000 -2605.1778 -2605.1778 189.38541 428.86215 381.92915 -242.63507 -2605.1778 0 683100 -2605.1782 -2605.1782 -9.5605665 -31.03337 9.1373955 -6.7857255 -2605.1782 0 683200 -2605.1782 -2605.1782 3.0373942 -4.4862298 11.87067 1.7277421 -2605.1782 0 683300 -2605.1782 -2605.1782 0.030355831 0.63641591 -1.7228635 1.1775151 -2605.1782 0 683400 -2605.1782 -2605.1782 0.27508359 -0.093653218 0.69826033 0.22064367 -2605.1782 0 683495 -2605.1782 -2605.1782 -0.47551239 -0.20281547 0.19163723 -1.4153589 -2605.1782 0 Loop time of 1.03652 on 1 procs for 550 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 = -2605.16574378 -2605.17819651 -2605.17819651 Force two-norm initial, final = 9.07314 0.00124816 Force max component initial, final = 6.13018 0.000945244 Final line search alpha, max atom move = 1 0.000945244 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77272 | 0.77272 | 0.77272 | 0.0 | 74.55 Neigh | 0.13048 | 0.13048 | 0.13048 | 0.0 | 12.59 Comm | 0.039939 | 0.039939 | 0.039939 | 0.0 | 3.85 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.09263 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683495 -2604.9847 -2604.9847 1518.2536 6713.9966 -5865.6644 3706.4285 -2604.9847 0 683500 -2604.9866 -2604.9866 -886.15073 -1798.9261 -389.34029 -470.18579 -2604.9866 0 683600 -2604.9871 -2604.9871 -5.5861643 -18.189561 53.186319 -51.755251 -2604.9871 0 683700 -2604.9871 -2604.9871 6.0399759 5.4892894 4.1109758 8.5196624 -2604.9871 0 683800 -2604.9871 -2604.9871 -0.09542673 0.13226152 -0.6864324 0.26789069 -2604.9871 0 683900 -2604.9871 -2604.9871 0.78136659 0.72377335 0.18602696 1.4342995 -2604.9871 0 684000 -2604.9871 -2604.9871 -0.068739087 -0.063897924 -0.059340179 -0.082979156 -2604.9871 0 684070 -2604.9871 -2604.9871 -0.00078726851 -0.0011065545 -0.00057984252 -0.00067540852 -2604.9871 0 Loop time of 1.8264 on 1 procs for 575 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 = -2604.98474143 -2604.98713474 -2604.98713474 Force two-norm initial, final = 6.50799 1.01487e-06 Force max component initial, final = 4.48326 7.3883e-07 Final line search alpha, max atom move = 1 7.3883e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5188 | 1.5188 | 1.5188 | 0.0 | 83.16 Neigh | 0.11954 | 0.11954 | 0.11954 | 0.0 | 6.54 Comm | 0.067804 | 0.067804 | 0.067804 | 0.0 | 3.71 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.04 Other | | 0.1195 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684070 -2604.0581 -2604.0581 6890.1973 6067.6909 -4451.633 19054.534 -2604.0581 0 684100 -2604.0995 -2604.0995 -388.9481 -747.94368 53.277292 -472.17792 -2604.0995 0 684200 -2604.1036 -2604.1036 61.503087 97.642604 95.730934 -8.8642777 -2604.1036 0 684300 -2604.1036 -2604.1036 -5.5203445 -6.0138443 -8.0156746 -2.5315147 -2604.1036 0 684400 -2604.1036 -2604.1036 -5.0894801 -1.7128502 -15.522099 1.9665093 -2604.1036 0 684500 -2604.1036 -2604.1036 -1.0563861 -0.25949015 -2.2552082 -0.65445986 -2604.1036 0 684600 -2604.1036 -2604.1036 1.2495863 1.1103467 0.97574686 1.6626654 -2604.1036 0 684700 -2604.1036 -2604.1036 0.23375167 0.47825411 0.34600646 -0.12300557 -2604.1036 0 684800 -2604.1036 -2604.1036 0.036201587 -0.056827322 0.10274353 0.062688559 -2604.1036 0 684900 -2604.1036 -2604.1036 0.0076186211 0.004590758 0.013400434 0.0048646711 -2604.1036 0 685000 -2604.1036 -2604.1036 8.2829036e-06 7.2945208e-06 5.8140848e-06 1.1740105e-05 -2604.1036 0 685100 -2604.1036 -2604.1036 8.2200765e-07 3.2645975e-07 1.6088848e-06 5.306784e-07 -2604.1036 0 685118 -2604.1036 -2604.1036 -2.1398443e-07 -2.7491722e-07 -3.0250612e-07 -6.4529937e-08 -2604.1036 0 Loop time of 3.86924 on 1 procs for 1048 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 = -2604.05806721 -2604.10363567 -2604.10363567 Force two-norm initial, final = 14.4213 3.23858e-10 Force max component initial, final = 12.7243 2.02075e-10 Final line search alpha, max atom move = 1 2.02075e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0165 | 3.0165 | 3.0165 | 0.0 | 77.96 Neigh | 0.36419 | 0.36419 | 0.36419 | 0.0 | 9.41 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 3.98 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.013465 | 0.013465 | 0.013465 | 0.0 | 0.35 Other | | 0.3207 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 178 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 : 685118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685118 -2602.521 -2602.521 11816.614 4889.9199 -2760.6923 33320.614 -2602.521 0 685200 -2602.65 -2602.65 -402.4724 1195.1642 -2156.6645 -245.9169 -2602.65 0 685300 -2602.6511 -2602.6511 -82.604355 -140.04872 134.95877 -242.72312 -2602.6511 0 685400 -2602.6511 -2602.6511 -46.423307 -76.007591 -4.8886772 -58.373652 -2602.6511 0 685500 -2602.6511 -2602.6511 -1.1612298 -3.3341117 -4.3209412 4.1713634 -2602.6511 0 685600 -2602.6511 -2602.6511 -0.44472527 1.7689329 1.1706919 -4.2738006 -2602.6511 0 685700 -2602.6511 -2602.6511 -2.4290742 -2.6947426 -3.8739407 -0.71853942 -2602.6511 0 685800 -2602.6511 -2602.6511 0.088817753 0.099400035 0.42727502 -0.26022179 -2602.6511 0 685900 -2602.6511 -2602.6511 0.0069046864 0.011052668 0.0025299211 0.0071314703 -2602.6511 0 686000 -2602.6511 -2602.6511 2.2672864e-05 2.3511995e-05 2.9253269e-05 1.5253329e-05 -2602.6511 0 686074 -2602.6511 -2602.6511 5.4641328e-09 -2.5832056e-07 9.1894572e-08 1.8281838e-07 -2602.6511 0 Loop time of 2.53408 on 1 procs for 956 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 = -2602.52099029 -2602.65114085 -2602.65114085 Force two-norm initial, final = 23.9113 9.86527e-10 Force max component initial, final = 22.2559 1.93255e-10 Final line search alpha, max atom move = 1 1.93255e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7304 | 1.7304 | 1.7304 | 0.0 | 68.29 Neigh | 0.44647 | 0.44647 | 0.44647 | 0.0 | 17.62 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 5.08 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.05 Other | | 0.227 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 200 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 : 686074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686074 -2600.6553 -2600.6553 14874.849 2908.0677 -1466.8424 43183.321 -2600.6553 0 686100 -2600.8453 -2600.8453 -3167.1468 -6415.2802 3545.7369 -6631.8971 -2600.8453 0 686200 -2600.8619 -2600.8619 305.82931 461.11175 46.690776 409.6854 -2600.8619 0 686300 -2600.862 -2600.862 56.881375 -38.811511 7.3872705 202.06837 -2600.862 0 686400 -2600.862 -2600.862 -5.2462036 -4.0826958 19.951047 -31.606962 -2600.862 0 686500 -2600.8621 -2600.8621 -21.56243 -22.259619 -27.472322 -14.955348 -2600.8621 0 686600 -2600.8621 -2600.8621 -0.66947207 0.31233502 -3.4963443 1.1755931 -2600.8621 0 686700 -2600.8621 -2600.8621 0.0089426195 0.026784618 0.024805439 -0.024762199 -2600.8621 0 686800 -2600.8621 -2600.8621 0.001043444 -0.016838116 0.018202741 0.0017657077 -2600.8621 0 686900 -2600.8621 -2600.8621 -8.4755021e-07 -1.0890422e-06 -8.5028558e-07 -6.0332287e-07 -2600.8621 0 686914 -2600.8621 -2600.8621 1.5015902e-07 1.4265421e-07 8.9014492e-08 2.1880834e-07 -2600.8621 0 Loop time of 1.71892 on 1 procs for 840 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 = -2600.65525597 -2600.86205337 -2600.86205337 Force two-norm initial, final = 30.646 2.71639e-10 Force max component initial, final = 28.8546 1.46192e-10 Final line search alpha, max atom move = 1 1.46192e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 73.50 Neigh | 0.21199 | 0.21199 | 0.21199 | 0.0 | 12.33 Comm | 0.066687 | 0.066687 | 0.066687 | 0.0 | 3.88 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.06 Other | | 0.1756 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 184 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 : 686914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686914 -2598.7212 -2598.7212 15999.523 1017.2352 -353.74 47335.073 -2598.7212 0 687000 -2598.9594 -2598.9594 697.01356 -59.362938 1219.3772 931.02638 -2598.9594 0 687100 -2598.963 -2598.963 93.147228 355.22394 124.42543 -200.20769 -2598.963 0 687200 -2598.9631 -2598.9631 -4.9175508 -38.934695 35.443542 -11.261499 -2598.9631 0 687300 -2598.9631 -2598.9631 -10.700346 -9.3644257 -8.214035 -14.522578 -2598.9631 0 687400 -2598.9631 -2598.9631 -8.3668507 -2.8067115 0.96114559 -23.254986 -2598.9631 0 687500 -2598.9631 -2598.9631 -0.15207077 0.065468265 -0.25362768 -0.2680529 -2598.9631 0 687600 -2598.9631 -2598.9631 0.20917592 0.14010782 0.2412596 0.24616033 -2598.9631 0 687659 -2598.9631 -2598.9631 0.0027417097 -0.042882455 0.10121996 -0.050112376 -2598.9631 0 Loop time of 1.61116 on 1 procs for 745 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 = -2598.72122049 -2598.96309307 -2598.96309307 Force two-norm initial, final = 33.5002 8.80849e-05 Force max component initial, final = 31.6443 6.77014e-05 Final line search alpha, max atom move = 1 6.77014e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 68.25 Neigh | 0.29115 | 0.29115 | 0.29115 | 0.0 | 18.07 Comm | 0.067466 | 0.067466 | 0.067466 | 0.0 | 4.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.06 Other | | 0.1518 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 232 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 : 687659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687659 -2596.8828 -2596.8828 15733.507 -411.45508 266.37947 47345.596 -2596.8828 0 687700 -2597.104 -2597.104 310.3452 -317.41634 1533.0908 -284.63888 -2597.104 0 687800 -2597.1195 -2597.1195 1094.3783 592.75549 1151.8676 1538.512 -2597.1195 0 687900 -2597.1198 -2597.1198 -46.717128 4.6945584 -28.559562 -116.28638 -2597.1198 0 688000 -2597.1198 -2597.1198 -4.3067208 4.7281987 -6.8401035 -10.808258 -2597.1198 0 688100 -2597.1198 -2597.1198 -1.2771702 -1.4775281 -1.0696017 -1.2843808 -2597.1198 0 688200 -2597.1198 -2597.1198 0.63900337 0.3571908 0.86640778 0.69341152 -2597.1198 0 688300 -2597.1198 -2597.1198 0.02490977 0.025380924 0.0061292237 0.043219161 -2597.1198 0 688400 -2597.1198 -2597.1198 -0.00018940126 -0.0012348204 0.00082684016 -0.00016022353 -2597.1198 0 688500 -2597.1198 -2597.1198 -7.3392843e-08 -1.2894699e-07 2.2144987e-07 -3.1268141e-07 -2597.1198 0 688564 -2597.1198 -2597.1198 5.389046e-08 -1.7703656e-07 5.1387031e-07 -1.7516238e-07 -2597.1198 0 Loop time of 1.89269 on 1 procs for 905 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 = -2596.8828043 -2597.11977549 -2597.11977549 Force two-norm initial, final = 33.4678 3.84096e-10 Force max component initial, final = 31.6687 3.43891e-10 Final line search alpha, max atom move = 1 3.43891e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3347 | 1.3347 | 1.3347 | 0.0 | 70.52 Neigh | 0.26966 | 0.26966 | 0.26966 | 0.0 | 14.25 Comm | 0.073066 | 0.073066 | 0.073066 | 0.0 | 3.86 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.06 Other | | 0.2139 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 211 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 : 688564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688564 -2595.2179 -2595.2179 14590.225 -1358.9671 578.57231 44551.069 -2595.2179 0 688600 -2595.4139 -2595.4139 341.65865 -292.47201 -1142.1793 2459.6273 -2595.4139 0 688700 -2595.4257 -2595.4257 167.91608 115.84265 76.5546 311.35099 -2595.4257 0 688800 -2595.4258 -2595.4258 -6.3370464 -3.8952025 -12.582843 -2.5330933 -2595.4258 0 688900 -2595.4259 -2595.4259 -3.3889288 3.6951998 -13.626348 -0.23563876 -2595.4259 0 689000 -2595.4259 -2595.4259 0.67296354 0.30377707 2.3272076 -0.61209403 -2595.4259 0 689100 -2595.4259 -2595.4259 -0.014585786 0.073742093 0.048380382 -0.16587983 -2595.4259 0 689200 -2595.4259 -2595.4259 0.017819239 0.021983654 0.021307912 0.010166153 -2595.4259 0 689300 -2595.4259 -2595.4259 -3.450046e-06 -3.7150715e-06 -4.6891105e-06 -1.9459559e-06 -2595.4259 0 689322 -2595.4259 -2595.4259 -1.7186374e-05 -1.5347913e-05 -6.283675e-06 -2.9927534e-05 -2595.4259 0 Loop time of 1.66859 on 1 procs for 758 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 = -2595.2178837 -2595.42586757 -2595.42586757 Force two-norm initial, final = 31.4705 2.53501e-08 Force max component initial, final = 29.8161 2.00285e-08 Final line search alpha, max atom move = 1 2.00285e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 71.05 Neigh | 0.245 | 0.245 | 0.245 | 0.0 | 14.68 Comm | 0.075121 | 0.075121 | 0.075121 | 0.0 | 4.50 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.06 Other | | 0.1617 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 197 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 : 689322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689322 -2595.0212 -2595.0212 3154.4058 750.07037 -1039.4665 9752.6137 -2595.0212 0 689400 -2595.032 -2595.032 -8.5176877 67.945608 -85.586216 -7.9124551 -2595.032 0 689500 -2595.0322 -2595.0322 -25.577623 -17.948202 -56.463894 -2.3207731 -2595.0322 0 689600 -2595.0322 -2595.0322 10.818969 18.871967 21.065268 -7.4803277 -2595.0322 0 689700 -2595.0322 -2595.0322 3.3817665 6.5590262 4.1192889 -0.53301567 -2595.0322 0 689800 -2595.0322 -2595.0322 0.29178573 0.45698882 0.39160162 0.026766752 -2595.0322 0 689876 -2595.0322 -2595.0322 0.34609696 -0.16407397 -0.17741914 1.379784 -2595.0322 0 Loop time of 1.46736 on 1 procs for 554 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 = -2595.0211702 -2595.032154 -2595.032154 Force two-norm initial, final = 6.93384 0.00114295 Force max component initial, final = 6.53056 0.000923927 Final line search alpha, max atom move = 1 0.000923927 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99791 | 0.99791 | 0.99791 | 0.0 | 68.01 Neigh | 0.291 | 0.291 | 0.291 | 0.0 | 19.83 Comm | 0.076754 | 0.076754 | 0.076754 | 0.0 | 5.23 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.04 Other | | 0.101 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689876 -2593.3668 -2593.3668 13213.774 -1518.1308 486.74215 40672.709 -2593.3668 0 689900 -2593.5219 -2593.5219 -3946.7254 2935.4334 -6437.1636 -8338.4461 -2593.5219 0 690000 -2593.5367 -2593.5367 -34.152559 4.9254406 -37.333551 -70.049567 -2593.5367 0 690100 -2593.5368 -2593.5368 -44.792979 -146.50445 -27.336704 39.462215 -2593.5368 0 690200 -2593.5368 -2593.5368 -3.0885121 0.34927382 -1.4413464 -8.1734638 -2593.5368 0 690300 -2593.5368 -2593.5368 10.048405 1.58466 12.050886 16.509668 -2593.5368 0 690400 -2593.5368 -2593.5368 -0.41936111 -0.99512106 -0.27631771 0.013355457 -2593.5368 0 690499 -2593.5368 -2593.5368 0.093293589 0.027778265 0.2648514 -0.012748898 -2593.5368 0 Loop time of 1.23834 on 1 procs for 623 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 = -2593.36679322 -2593.53683968 -2593.53683968 Force two-norm initial, final = 28.6855 0.000180161 Force max component initial, final = 27.2389 0.000177454 Final line search alpha, max atom move = 1 0.000177454 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82171 | 0.82171 | 0.82171 | 0.0 | 66.36 Neigh | 0.26688 | 0.26688 | 0.26688 | 0.0 | 21.55 Comm | 0.049189 | 0.049189 | 0.049189 | 0.0 | 3.97 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.05 Other | | 0.09978 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 215 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 : 690499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690499 -2592.1361 -2592.1361 11010.516 -2197.526 482.57989 34746.495 -2592.1361 0 690500 -2592.1437 -2592.1437 -7759.8703 -8846.9707 -8008.0782 -6424.562 -2592.1437 0 690600 -2592.2621 -2592.2621 -25.609795 560.75556 -264.14957 -373.43537 -2592.2621 0 690700 -2592.2625 -2592.2625 -9.3948941 -111.31072 -26.537383 109.66342 -2592.2625 0 690800 -2592.2625 -2592.2625 21.882667 17.19052 -13.917827 62.375308 -2592.2625 0 690900 -2592.2625 -2592.2625 -1.3095756 -2.1127612 2.3350273 -4.1509928 -2592.2625 0 691000 -2592.2625 -2592.2625 0.52429386 -0.076453304 1.1753237 0.4740112 -2592.2625 0 691100 -2592.2625 -2592.2625 -0.0016374583 -0.067859998 0.013183356 0.049764267 -2592.2625 0 691200 -2592.2625 -2592.2625 0.0030563778 -0.0024690119 0.0068085461 0.0048295992 -2592.2625 0 691300 -2592.2625 -2592.2625 3.3621516e-07 1.8467069e-05 -2.0072204e-05 2.6137804e-06 -2592.2625 0 691310 -2592.2625 -2592.2625 5.8547155e-07 -6.3498274e-07 1.4128496e-06 9.7854782e-07 -2592.2625 0 Loop time of 1.41064 on 1 procs for 811 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 = -2592.13605988 -2592.2625102 -2592.2625102 Force two-norm initial, final = 24.5365 1.4678e-09 Force max component initial, final = 23.2819 9.47057e-10 Final line search alpha, max atom move = 1 9.47057e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 71.85 Neigh | 0.20762 | 0.20762 | 0.20762 | 0.0 | 14.72 Comm | 0.05876 | 0.05876 | 0.05876 | 0.0 | 4.17 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.1296 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 193 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 : 691310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691310 -2591.1175 -2591.1175 9097.76 -2149.2384 418.73114 29023.787 -2591.1175 0 691400 -2591.2062 -2591.2062 -914.55893 -2126.4083 -597.17155 -20.096911 -2591.2062 0 691500 -2591.2067 -2591.2067 67.002522 85.367547 72.874146 42.765873 -2591.2067 0 691600 -2591.2067 -2591.2067 16.94517 22.74823 52.83427 -24.746989 -2591.2067 0 691700 -2591.2067 -2591.2067 0.32478089 1.5762673 1.5261794 -2.128104 -2591.2067 0 691800 -2591.2067 -2591.2067 0.046705338 0.18139091 -0.21831745 0.17704256 -2591.2067 0 691900 -2591.2067 -2591.2067 0.0031467718 -0.0039300669 -0.0077826891 0.021153071 -2591.2067 0 692000 -2591.2067 -2591.2067 0.00050157647 0.00039432074 0.00061541494 0.00049499374 -2591.2067 0 692089 -2591.2067 -2591.2067 -4.3727791e-07 5.3293854e-07 -1.5009792e-06 -3.4379303e-07 -2591.2067 0 Loop time of 1.40646 on 1 procs for 779 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 = -2591.11748363 -2591.20672101 -2591.20672101 Force two-norm initial, final = 20.4969 1.09752e-09 Force max component initial, final = 19.4561 1.00652e-09 Final line search alpha, max atom move = 1 1.00652e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99763 | 0.99763 | 0.99763 | 0.0 | 70.93 Neigh | 0.21692 | 0.21692 | 0.21692 | 0.0 | 15.42 Comm | 0.059898 | 0.059898 | 0.059898 | 0.0 | 4.26 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.06 Other | | 0.131 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 200 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 : 692089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692089 -2590.3022 -2590.3022 7216.6017 -1933.9171 306.39668 23277.326 -2590.3022 0 692100 -2590.3489 -2590.3489 696.42216 103.93148 785.42916 1199.9058 -2590.3489 0 692200 -2590.3603 -2590.3603 -476.63344 -50.536301 -780.74046 -598.62357 -2590.3603 0 692300 -2590.3604 -2590.3604 -59.345758 -58.497656 13.512989 -133.05261 -2590.3604 0 692400 -2590.3605 -2590.3605 1.795376 1.363998 5.3820737 -1.3599438 -2590.3605 0 692471 -2590.3605 -2590.3605 0.59868419 0.15348072 0.71833411 0.92423773 -2590.3605 0 Loop time of 0.788601 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.30215215 -2590.36045914 -2590.36045914 Force two-norm initial, final = 16.4441 0.00125224 Force max component initial, final = 15.6099 0.000619801 Final line search alpha, max atom move = 1 0.000619801 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49803 | 0.49803 | 0.49803 | 0.0 | 63.15 Neigh | 0.18799 | 0.18799 | 0.18799 | 0.0 | 23.84 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 4.57 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.05 Other | | 0.06602 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 172 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 : 692471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692471 -2589.6816 -2589.6816 5320.9293 -1835.5555 202.13313 17596.21 -2589.6816 0 692500 -2589.7122 -2589.7122 -1286.5718 -2162.2934 -586.66261 -1110.7594 -2589.7122 0 692600 -2589.7156 -2589.7156 -57.163913 -203.68375 -141.96306 174.15508 -2589.7156 0 692700 -2589.7156 -2589.7156 3.4669368 3.6464175 -15.824011 22.578404 -2589.7156 0 692800 -2589.7156 -2589.7156 -5.2311 1.856406 -15.037983 -2.5117232 -2589.7156 0 692900 -2589.7156 -2589.7156 6.2196863 7.6533051 7.9262092 3.0795447 -2589.7156 0 693000 -2589.7156 -2589.7156 2.3866709 1.5043523 1.1654555 4.4902048 -2589.7156 0 693100 -2589.7156 -2589.7156 -0.15507283 0.37362421 -0.91790005 0.079057355 -2589.7156 0 693200 -2589.7156 -2589.7156 -0.42248705 -0.84719137 0.091417524 -0.5116873 -2589.7156 0 693300 -2589.7156 -2589.7156 0.039955928 0.010103953 0.083418396 0.026345435 -2589.7156 0 693306 -2589.7156 -2589.7156 0.011898114 0.056783571 -0.013801555 -0.0072876749 -2589.7156 0 Loop time of 1.54755 on 1 procs for 835 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.68160033 -2589.71561313 -2589.71561313 Force two-norm initial, final = 12.4565 4.07896e-05 Force max component initial, final = 11.8038 3.81014e-05 Final line search alpha, max atom move = 1 3.81014e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 72.90 Neigh | 0.19335 | 0.19335 | 0.19335 | 0.0 | 12.49 Comm | 0.085716 | 0.085716 | 0.085716 | 0.0 | 5.54 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.1392 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 182 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 : 693306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693306 -2589.2466 -2589.2466 3857.7225 -1127.0876 235.31194 12464.943 -2589.2466 0 693400 -2589.2636 -2589.2636 430.98538 222.42324 297.14983 773.38306 -2589.2636 0 693500 -2589.2637 -2589.2637 1.045332 6.133202 -2.2245889 -0.77261708 -2589.2637 0 693600 -2589.2637 -2589.2637 0.84678212 0.66456228 1.6954605 0.1803236 -2589.2637 0 693700 -2589.2637 -2589.2637 0.40380038 0.26512364 1.34096 -0.39468255 -2589.2637 0 693800 -2589.2637 -2589.2637 0.0030841066 0.0033815039 0.012931979 -0.0070611629 -2589.2637 0 693900 -2589.2637 -2589.2637 3.900064e-05 -6.9157897e-06 -1.958959e-05 0.0001435073 -2589.2637 0 694000 -2589.2637 -2589.2637 -2.5748046e-05 -1.317659e-05 -5.723897e-05 -6.8285772e-06 -2589.2637 0 694100 -2589.2637 -2589.2637 2.1186263e-07 -3.6231081e-07 1.7307892e-07 8.2481979e-07 -2589.2637 0 694128 -2589.2637 -2589.2637 3.4134318e-07 2.8984191e-07 3.1184823e-07 4.223394e-07 -2589.2637 0 Loop time of 1.47755 on 1 procs for 822 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 = -2589.24658604 -2589.26366231 -2589.26366231 Force two-norm initial, final = 8.80318 4.06069e-10 Force max component initial, final = 8.36368 2.83381e-10 Final line search alpha, max atom move = 1 2.83381e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 76.10 Neigh | 0.13624 | 0.13624 | 0.13624 | 0.0 | 9.22 Comm | 0.056461 | 0.056461 | 0.056461 | 0.0 | 3.82 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.06 Other | | 0.1594 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 126 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 : 694128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694128 -2588.9912 -2588.9912 2313.305 -570.38155 210.9078 7299.3889 -2588.9912 0 694200 -2588.997 -2588.997 79.174102 87.434969 -31.596245 181.68358 -2588.997 0 694300 -2588.9971 -2588.9971 -4.3116445 4.2965349 -5.5918487 -11.63962 -2588.9971 0 694400 -2588.9971 -2588.9971 0.7132949 -3.3047918 0.60605879 4.8386177 -2588.9971 0 694500 -2588.9971 -2588.9971 -0.80454093 -3.1349062 -3.5399598 4.2612432 -2588.9971 0 694600 -2588.9971 -2588.9971 0.089100658 0.048577877 0.14059084 0.078133252 -2588.9971 0 694700 -2588.9971 -2588.9971 0.0063133678 -0.0023021113 0.0089020571 0.012340158 -2588.9971 0 694708 -2588.9971 -2588.9971 -0.0097978026 -0.013988724 -0.010993992 -0.0044106921 -2588.9971 0 Loop time of 1.00379 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.99117225 -2588.99712197 -2588.99712197 Force two-norm initial, final = 5.15023 1.51754e-05 Force max component initial, final = 4.89857 9.38878e-06 Final line search alpha, max atom move = 1 9.38878e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73739 | 0.73739 | 0.73739 | 0.0 | 73.46 Neigh | 0.12911 | 0.12911 | 0.12911 | 0.0 | 12.86 Comm | 0.041532 | 0.041532 | 0.041532 | 0.0 | 4.14 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.09498 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694708 -2588.9131 -2588.9131 668.29855 -212.3303 3.2168415 2214.0091 -2588.9131 0 694800 -2588.9137 -2588.9137 14.83903 -4.8880105 47.839021 1.5660801 -2588.9137 0 694900 -2588.9137 -2588.9137 1.2201206 1.2438922 1.2678861 1.1485834 -2588.9137 0 695000 -2588.9137 -2588.9137 0.3861913 0.27600032 0.47689729 0.40567629 -2588.9137 0 695049 -2588.9137 -2588.9137 -0.098202546 -0.0527337 -0.12962247 -0.11225147 -2588.9137 0 Loop time of 0.632933 on 1 procs for 341 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 = -2588.9131206 -2588.91369808 -2588.91369808 Force two-norm initial, final = 1.56653 0.000137799 Force max component initial, final = 1.48596 8.70004e-05 Final line search alpha, max atom move = 1 8.70004e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44784 | 0.44784 | 0.44784 | 0.0 | 70.76 Neigh | 0.10075 | 0.10075 | 0.10075 | 0.0 | 15.92 Comm | 0.026345 | 0.026345 | 0.026345 | 0.0 | 4.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.05753 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 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 : 695049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695049 -2589.0115 -2589.0115 -647.76675 480.09727 32.535342 -2455.9328 -2589.0115 0 695100 -2589.0122 -2589.0122 -28.74189 108.35765 -21.089788 -173.49353 -2589.0122 0 695200 -2589.0123 -2589.0123 2.9006781 26.665247 -7.1179059 -10.845307 -2589.0123 0 695300 -2589.0123 -2589.0123 0.57913 2.7880984 -2.5235949 1.4728864 -2589.0123 0 695400 -2589.0123 -2589.0123 0.076289121 0.19165033 0.036717502 0.00049952846 -2589.0123 0 695500 -2589.0123 -2589.0123 0.0084800074 0.010550515 0.014061896 0.00082761156 -2589.0123 0 695600 -2589.0123 -2589.0123 4.5186692e-05 0.00012594456 2.1476185e-05 -1.186067e-05 -2589.0123 0 695700 -2589.0123 -2589.0123 -4.9548641e-07 -2.3659134e-06 4.6256353e-07 4.1689063e-07 -2589.0123 0 695779 -2589.0123 -2589.0123 -6.9681346e-09 -2.5977853e-08 -7.0533141e-09 1.2126763e-08 -2589.0123 0 Loop time of 1.24216 on 1 procs for 730 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.01152022 -2589.01226202 -2589.01226202 Force two-norm initial, final = 1.76353 3.51456e-11 Force max component initial, final = 1.64838 1.74353e-11 Final line search alpha, max atom move = 1 1.74353e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94349 | 0.94349 | 0.94349 | 0.0 | 75.96 Neigh | 0.1273 | 0.1273 | 0.1273 | 0.0 | 10.25 Comm | 0.049846 | 0.049846 | 0.049846 | 0.0 | 4.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1205 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695779 -2589.286 -2589.286 -2302.5887 646.10166 -205.22009 -7348.6478 -2589.286 0 695800 -2589.2915 -2589.2915 -530.49843 194.34224 -619.99277 -1165.8448 -2589.2915 0 695900 -2589.2923 -2589.2923 -6.783947 6.2225133 -5.7301696 -20.844185 -2589.2923 0 696000 -2589.2923 -2589.2923 -1.5966244 1.6561436 -6.4749286 0.028911899 -2589.2923 0 696100 -2589.2923 -2589.2923 -3.5322174 -3.9579345 0.32883646 -6.967554 -2589.2923 0 696200 -2589.2923 -2589.2923 0.0086009301 0.012398875 0.021307128 -0.007903213 -2589.2923 0 696300 -2589.2923 -2589.2923 -0.037206122 -0.014807343 -0.018856076 -0.077954946 -2589.2923 0 696400 -2589.2923 -2589.2923 -0.00012602418 0.0010499089 -0.00056424176 -0.00086373966 -2589.2923 0 696500 -2589.2923 -2589.2923 -3.4845858e-06 3.5075515e-05 -4.0905657e-05 -4.6236146e-06 -2589.2923 0 696561 -2589.2923 -2589.2923 -2.6502162e-07 -3.3084617e-08 -2.4149318e-07 -5.2048707e-07 -2589.2923 0 Loop time of 1.423 on 1 procs for 782 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 = -2589.28596858 -2589.29234356 -2589.29234356 Force two-norm initial, final = 5.18799 4.15773e-10 Force max component initial, final = 4.93214 3.4933e-10 Final line search alpha, max atom move = 1 3.4933e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 76.35 Neigh | 0.13966 | 0.13966 | 0.13966 | 0.0 | 9.81 Comm | 0.053575 | 0.053575 | 0.053575 | 0.0 | 3.76 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.1423 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 122 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696561 -2589.7409 -2589.7409 -3657.5447 1131.6566 -158.99081 -11945.3 -2589.7409 0 696600 -2589.7569 -2589.7569 95.133289 -1159.2259 326.80306 1117.8228 -2589.7569 0 696700 -2589.7581 -2589.7581 -11.400082 28.734987 -0.44566119 -62.489573 -2589.7581 0 696800 -2589.7581 -2589.7581 -31.756691 -37.854993 4.2858401 -61.700918 -2589.7581 0 696900 -2589.7581 -2589.7581 1.3509047 1.4687466 1.1892291 1.3947383 -2589.7581 0 697000 -2589.7581 -2589.7581 -0.20820219 -0.068917122 -0.2506326 -0.30505686 -2589.7581 0 697100 -2589.7581 -2589.7581 -0.056207001 -0.079347955 -0.038413556 -0.05085949 -2589.7581 0 697200 -2589.7581 -2589.7581 -0.013146326 -0.020291845 -0.045908337 0.026761205 -2589.7581 0 697300 -2589.7581 -2589.7581 0.0068885295 -0.0032993254 -0.0019654962 0.02593041 -2589.7581 0 697400 -2589.7581 -2589.7581 5.2402469e-07 1.3088739e-06 7.1495488e-07 -4.5175466e-07 -2589.7581 0 697464 -2589.7581 -2589.7581 1.330552e-07 4.9325238e-08 8.8255209e-08 2.6158514e-07 -2589.7581 0 Loop time of 1.55576 on 1 procs for 903 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 = -2589.74090173 -2589.7581226 -2589.7581226 Force two-norm initial, final = 8.43899 1.9141e-10 Force max component initial, final = 8.01635 1.75546e-10 Final line search alpha, max atom move = 1 1.75546e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 75.20 Neigh | 0.17157 | 0.17157 | 0.17157 | 0.0 | 11.03 Comm | 0.063336 | 0.063336 | 0.063336 | 0.0 | 4.07 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.1497 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 154 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 : 697464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697464 -2590.3831 -2590.3831 -5163.3086 1355.5008 -290.08046 -16555.346 -2590.3831 0 697500 -2590.4146 -2590.4146 -217.70105 500.87454 -902.69189 -251.28581 -2590.4146 0 697600 -2590.4167 -2590.4167 -28.884765 53.762648 -59.679455 -80.737486 -2590.4167 0 697700 -2590.4168 -2590.4168 -17.816807 -50.43474 3.9765692 -6.9922503 -2590.4168 0 697800 -2590.4168 -2590.4168 3.6692063 -8.7051446 10.766 8.9467639 -2590.4168 0 697900 -2590.4168 -2590.4168 -0.47416195 1.0240398 -2.0766041 -0.36992162 -2590.4168 0 698000 -2590.4168 -2590.4168 0.69577066 0.62081799 3.0147226 -1.5482286 -2590.4168 0 698050 -2590.4168 -2590.4168 -0.30420776 -0.20173086 -0.53262236 -0.17827007 -2590.4168 0 Loop time of 1.12916 on 1 procs for 586 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 = -2590.38314893 -2590.4168032 -2590.4168032 Force two-norm initial, final = 11.6843 0.000402597 Force max component initial, final = 11.1081 0.000357293 Final line search alpha, max atom move = 1 0.000357293 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77448 | 0.77448 | 0.77448 | 0.0 | 68.59 Neigh | 0.20483 | 0.20483 | 0.20483 | 0.0 | 18.14 Comm | 0.047894 | 0.047894 | 0.047894 | 0.0 | 4.24 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.1012 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 186 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 : 698050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698050 -2591.2209 -2591.2209 -6541.9529 1644.2647 -332.40887 -20937.715 -2591.2209 0 698100 -2591.2742 -2591.2742 28.984929 68.541179 101.69385 -83.280243 -2591.2742 0 698200 -2591.2765 -2591.2765 83.594232 214.28435 53.441283 -16.942935 -2591.2765 0 698300 -2591.2765 -2591.2765 1.4659124 -11.884802 -13.305179 29.587718 -2591.2765 0 698400 -2591.2765 -2591.2765 -0.61051621 6.3389445 -1.7402552 -6.4302379 -2591.2765 0 698500 -2591.2765 -2591.2765 0.0075335228 -0.017518582 -0.43474737 0.47486652 -2591.2765 0 698600 -2591.2765 -2591.2765 0.54913574 0.1612056 1.3102341 0.17596755 -2591.2765 0 698700 -2591.2765 -2591.2765 -0.00047007826 0.0040975361 -0.0029621436 -0.0025456273 -2591.2765 0 698800 -2591.2765 -2591.2765 4.2483783e-05 1.0168294e-05 6.3256579e-05 5.4026477e-05 -2591.2765 0 698900 -2591.2765 -2591.2765 -7.2372778e-08 -1.4408502e-07 -6.4225587e-08 -8.8077239e-09 -2591.2765 0 698976 -2591.2765 -2591.2765 -4.8417215e-09 -1.5049781e-07 -5.7299712e-08 1.9327236e-07 -2591.2765 0 Loop time of 1.61139 on 1 procs for 926 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.22092577 -2591.27649186 -2591.27649186 Force two-norm initial, final = 14.7836 1.96589e-10 Force max component initial, final = 14.0451 1.29647e-10 Final line search alpha, max atom move = 1 1.29647e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 72.97 Neigh | 0.22 | 0.22 | 0.22 | 0.0 | 13.65 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 4.11 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.1482 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 212 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 : 698976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698976 -2592.2644 -2592.2644 -7983.0462 1754.8613 -414.51383 -25289.486 -2592.2644 0 699000 -2592.3381 -2592.3381 -642.39938 -2584.6818 3041.2611 -2383.7775 -2592.3381 0 699100 -2592.3466 -2592.3466 350.07654 -278.03146 684.70168 643.5594 -2592.3466 0 699200 -2592.3469 -2592.3469 -35.810654 -70.989076 -28.765066 -7.6778192 -2592.3469 0 699300 -2592.3469 -2592.3469 -2.4025422 -11.358742 10.000839 -5.8497237 -2592.3469 0 699400 -2592.3469 -2592.3469 -1.6458251 -1.1692764 -2.3513627 -1.4168361 -2592.3469 0 699476 -2592.3469 -2592.3469 -1.356688 -0.90203416 0.043112736 -3.2111425 -2592.3469 0 Loop time of 1.00584 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 = -2592.26437608 -2592.34694234 -2592.34694234 Force two-norm initial, final = 17.8533 0.00231136 Force max component initial, final = 16.9588 0.00215335 Final line search alpha, max atom move = 1 0.00215335 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65165 | 0.65165 | 0.65165 | 0.0 | 64.79 Neigh | 0.22558 | 0.22558 | 0.22558 | 0.0 | 22.43 Comm | 0.043789 | 0.043789 | 0.043789 | 0.0 | 4.35 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.05 Other | | 0.08417 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 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 : 699476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699476 -2593.5202 -2593.5202 -9464.767 1642.8974 -423.58165 -29613.617 -2593.5202 0 699500 -2593.6223 -2593.6223 2714.0806 -1091.2668 3496.8905 5736.6181 -2593.6223 0 699600 -2593.6346 -2593.6346 -131.50076 -164.5653 -189.30698 -40.630006 -2593.6346 0 699700 -2593.6352 -2593.6352 -12.273156 24.121874 -24.361141 -36.5802 -2593.6352 0 699800 -2593.6352 -2593.6352 -2.3610433 -20.246588 12.453186 0.71027212 -2593.6352 0 699900 -2593.6352 -2593.6352 0.6379284 4.4907698 2.3074258 -4.8844103 -2593.6352 0 700000 -2593.6352 -2593.6352 0.18458606 -0.31270008 0.97787768 -0.11141942 -2593.6352 0 700100 -2593.6352 -2593.6352 0.12097244 -0.15630452 0.14340662 0.37581522 -2593.6352 0 700123 -2593.6352 -2593.6352 0.014554639 -0.10323543 0.28390773 -0.13700838 -2593.6352 0 Loop time of 1.2546 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.52021087 -2593.63524303 -2593.63524303 Force two-norm initial, final = 20.8899 0.000246352 Force max component initial, final = 19.8509 0.000190236 Final line search alpha, max atom move = 1 0.000190236 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84429 | 0.84429 | 0.84429 | 0.0 | 67.30 Neigh | 0.24586 | 0.24586 | 0.24586 | 0.0 | 19.60 Comm | 0.053585 | 0.053585 | 0.053585 | 0.0 | 4.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.11 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 222 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 : 700123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700123 -2594.9922 -2594.9922 -10822.413 1307.1941 -298.93047 -33475.502 -2594.9922 0 700200 -2595.1397 -2595.1397 -2920.5382 -4547.4796 -803.24652 -3410.8885 -2595.1397 0 700300 -2595.143 -2595.143 -24.247655 -28.094268 -30.718205 -13.930491 -2595.143 0 700400 -2595.143 -2595.143 -14.591829 -23.924708 -8.1548271 -11.695951 -2595.143 0 700500 -2595.143 -2595.143 2.2456458 -0.56989341 1.0984992 6.2083316 -2595.143 0 700600 -2595.143 -2595.143 5.6578599 7.8616329 2.9020097 6.2099372 -2595.143 0 700700 -2595.143 -2595.143 -0.52894536 -1.2177686 -0.31904321 -0.050024329 -2595.143 0 700800 -2595.143 -2595.143 -0.77684013 -0.38509299 -0.55966902 -1.3857584 -2595.143 0 700809 -2595.143 -2595.143 0.48859464 1.1117681 0.65264402 -0.29862822 -2595.143 0 Loop time of 1.28703 on 1 procs for 686 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 = -2594.99218141 -2595.14302612 -2595.14302612 Force two-norm initial, final = 23.6115 0.000971705 Force max component initial, final = 22.4296 0.000744479 Final line search alpha, max atom move = 1 0.000744479 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88899 | 0.88899 | 0.88899 | 0.0 | 69.07 Neigh | 0.23013 | 0.23013 | 0.23013 | 0.0 | 17.88 Comm | 0.054254 | 0.054254 | 0.054254 | 0.0 | 4.22 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.1128 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 210 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 : 700809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700809 -2596.6741 -2596.6741 -11925.528 995.64976 -71.571338 -36700.662 -2596.6741 0 700900 -2596.8595 -2596.8595 -356.2312 -578.80918 -1039.1095 549.22512 -2596.8595 0 701000 -2596.8601 -2596.8601 -17.289899 -25.333711 26.971093 -53.50708 -2596.8601 0 701100 -2596.8602 -2596.8602 -54.255901 -87.390124 -19.012841 -56.364739 -2596.8602 0 701200 -2596.8602 -2596.8602 -0.080882975 -0.65020593 2.8354315 -2.4278745 -2596.8602 0 701300 -2596.8602 -2596.8602 0.13141349 -0.10721565 0.19875427 0.30270186 -2596.8602 0 701302 -2596.8602 -2596.8602 0.46644613 0.69284055 0.33818859 0.36830925 -2596.8602 0 Loop time of 0.983072 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.67408642 -2596.86018431 -2596.86018431 Force two-norm initial, final = 25.8997 0.000593175 Force max component initial, final = 24.5778 0.000463683 Final line search alpha, max atom move = 1 0.000463683 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66059 | 0.66059 | 0.66059 | 0.0 | 67.20 Neigh | 0.19458 | 0.19458 | 0.19458 | 0.0 | 19.79 Comm | 0.041979 | 0.041979 | 0.041979 | 0.0 | 4.27 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.06 Other | | 0.08527 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 180 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 : 701302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701302 -2598.5321 -2598.5321 -12953.307 194.39477 209.50966 -39263.825 -2598.5321 0 701400 -2598.7464 -2598.7464 -485.71592 -884.98538 70.954599 -643.11698 -2598.7464 0 701500 -2598.7467 -2598.7467 59.247493 228.29422 -136.0376 85.485861 -2598.7467 0 701600 -2598.7468 -2598.7468 5.8019949 -12.676908 -9.2360067 39.3189 -2598.7468 0 701700 -2598.7468 -2598.7468 -1.0431137 -1.2709331 -0.75912691 -1.0992809 -2598.7468 0 701791 -2598.7468 -2598.7468 -0.090573555 -0.11792953 -0.13880088 -0.014990254 -2598.7468 0 Loop time of 0.96844 on 1 procs for 489 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 = -2598.5321495 -2598.74676583 -2598.74676583 Force two-norm initial, final = 27.7037 0.000320218 Force max component initial, final = 26.2798 9.28528e-05 Final line search alpha, max atom move = 1 9.28528e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6265 | 0.6265 | 0.6265 | 0.0 | 64.69 Neigh | 0.21991 | 0.21991 | 0.21991 | 0.0 | 22.71 Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 4.35 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.0793 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 203 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 : 701791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701791 -2600.4913 -2600.4913 -13376.517 -1124.1201 538.74198 -39544.174 -2600.4913 0 701800 -2600.656 -2600.656 21512.67 28363.396 24179.463 11995.15 -2600.656 0 701900 -2600.715 -2600.715 183.43127 389.0847 -298.06342 459.27255 -2600.715 0 702000 -2600.7155 -2600.7155 58.162186 48.02811 -105.38832 231.84676 -2600.7155 0 702100 -2600.7156 -2600.7156 -51.772455 -99.729479 -74.748766 19.16088 -2600.7156 0 702200 -2600.7156 -2600.7156 34.240834 50.251372 27.206455 25.264673 -2600.7156 0 702300 -2600.7156 -2600.7156 -1.464901 -2.1682095 -8.8662961 6.6398028 -2600.7156 0 702400 -2600.7156 -2600.7156 0.097450624 0.12483739 0.15050733 0.01700715 -2600.7156 0 702500 -2600.7156 -2600.7156 0.0049251084 0.034994096 0.040838189 -0.061056959 -2600.7156 0 702600 -2600.7156 -2600.7156 2.3743157e-06 -6.9114175e-05 -3.4471756e-05 0.00011070888 -2600.7156 0 702689 -2600.7156 -2600.7156 -3.8721732e-07 -4.0110669e-07 -6.7610466e-07 -8.4440625e-08 -2600.7156 0 Loop time of 1.61841 on 1 procs for 898 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 = -2600.49128598 -2600.71558406 -2600.71558406 Force two-norm initial, final = 27.9599 6.49416e-10 Force max component initial, final = 26.4522 4.52026e-10 Final line search alpha, max atom move = 1 4.52026e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 71.44 Neigh | 0.24649 | 0.24649 | 0.24649 | 0.0 | 15.23 Comm | 0.067143 | 0.067143 | 0.067143 | 0.0 | 4.15 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1474 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 225 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 : 702689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702689 -2602.4137 -2602.4137 -13025.851 -2828.305 1269.5705 -37518.819 -2602.4137 0 702700 -2602.5751 -2602.5751 -2306.9493 -4195.2184 -8122.6371 5397.0074 -2602.5751 0 702800 -2602.6171 -2602.6171 -404.55197 -287.63107 -291.54286 -634.48199 -2602.6171 0 702900 -2602.6172 -2602.6172 -10.036083 -92.18146 35.206145 26.867066 -2602.6172 0 703000 -2602.6172 -2602.6172 -11.832673 -10.904673 -9.0790527 -15.514292 -2602.6172 0 703100 -2602.6172 -2602.6172 0.26570076 0.066156796 0.14885275 0.58209274 -2602.6172 0 703200 -2602.6172 -2602.6172 0.17203219 -0.53775925 0.31316158 0.74069423 -2602.6172 0 703300 -2602.6172 -2602.6172 0.0035310118 0.0012990947 -0.0085541695 0.01784811 -2602.6172 0 703400 -2602.6172 -2602.6172 0.0034120475 0.0016986956 0.0050224506 0.0035149964 -2602.6172 0 703493 -2602.6172 -2602.6172 2.8728647e-06 -5.6967501e-06 9.5271057e-06 4.7882385e-06 -2602.6172 0 Loop time of 1.53366 on 1 procs for 804 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 = -2602.41366345 -2602.61723166 -2602.61723166 Force two-norm initial, final = 26.617 8.24456e-09 Force max component initial, final = 25.083 6.36597e-09 Final line search alpha, max atom move = 1 6.36597e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 69.33 Neigh | 0.26737 | 0.26737 | 0.26737 | 0.0 | 17.43 Comm | 0.06446 | 0.06446 | 0.06446 | 0.0 | 4.20 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.05 Other | | 0.1375 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 243 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 : 703493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703493 -2604.0902 -2604.0902 -11086.792 -4506.3774 2692.3161 -31446.316 -2604.0902 0 703500 -2604.1882 -2604.1882 1722.2568 2645.1643 1623.9492 897.65703 -2604.1882 0 703600 -2604.2325 -2604.2325 -999.11756 -1321.7309 -1101.0283 -574.59353 -2604.2325 0 703700 -2604.2339 -2604.2339 -29.709975 -75.592137 40.996373 -54.534162 -2604.2339 0 703800 -2604.234 -2604.234 -45.991598 -50.445749 18.757049 -106.28609 -2604.234 0 703900 -2604.234 -2604.234 -6.5048965 13.589754 -27.390018 -5.7144259 -2604.234 0 704000 -2604.234 -2604.234 -9.4972452 -14.532866 -14.409667 0.45079732 -2604.234 0 704100 -2604.234 -2604.234 -0.049157568 -2.1496531 -1.2444038 3.2465842 -2604.234 0 704200 -2604.234 -2604.234 -0.02422321 -0.0077580797 -0.03732145 -0.027590101 -2604.234 0 704300 -2604.234 -2604.234 3.8835732e-06 -4.1584786e-08 7.2368042e-06 4.4555e-06 -2604.234 0 704400 -2604.234 -2604.234 2.2606725e-07 3.7645373e-07 4.3165384e-07 -1.2990583e-07 -2604.234 0 704409 -2604.234 -2604.234 -1.6732391e-07 -2.061674e-07 2.402562e-07 -5.3606052e-07 -2604.234 0 Loop time of 1.69648 on 1 procs for 916 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 = -2604.09020117 -2604.23397747 -2604.23397747 Force two-norm initial, final = 22.5514 5.23074e-10 Force max component initial, final = 21.012 3.58223e-10 Final line search alpha, max atom move = 1 3.58223e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 70.35 Neigh | 0.27746 | 0.27746 | 0.27746 | 0.0 | 16.35 Comm | 0.071048 | 0.071048 | 0.071048 | 0.0 | 4.19 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.06 Other | | 0.1532 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 248 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 : 704409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704409 -2605.2573 -2605.2573 -7659.0256 -6154.9159 4444.5727 -21266.734 -2605.2573 0 704500 -2605.3215 -2605.3215 586.50175 406.34005 1112.331 240.83416 -2605.3215 0 704600 -2605.3222 -2605.3222 -71.851829 -88.220108 -5.9676482 -121.36773 -2605.3222 0 704700 -2605.3222 -2605.3222 -38.328135 64.550653 -116.2239 -63.311157 -2605.3222 0 704800 -2605.3222 -2605.3222 -2.4641292 -4.1223605 -4.1915912 0.92156407 -2605.3222 0 704900 -2605.3222 -2605.3222 9.270656 1.7318483 14.153004 11.927115 -2605.3222 0 705000 -2605.3222 -2605.3222 0.13943749 -1.7554187 5.1406561 -2.966925 -2605.3222 0 705100 -2605.3222 -2605.3222 0.028922051 0.01271093 0.051562034 0.02249319 -2605.3222 0 705200 -2605.3222 -2605.3222 0.0023185448 0.0049423878 0.0026914384 -0.00067819195 -2605.3222 0 705300 -2605.3222 -2605.3222 -0.00014707146 -0.00035654398 -0.00018745615 0.00010278575 -2605.3222 0 705400 -2605.3222 -2605.3222 6.0871804e-07 6.6481821e-07 4.2538568e-06 -3.0925209e-06 -2605.3222 0 705415 -2605.3222 -2605.3222 2.5797913e-06 -1.7053861e-06 -3.6008711e-07 9.8048472e-06 -2605.3222 0 Loop time of 1.84971 on 1 procs for 1006 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 = -2605.2573227 -2605.32224698 -2605.32224698 Force two-norm initial, final = 15.9121 6.74317e-09 Force max component initial, final = 14.2041 6.54915e-09 Final line search alpha, max atom move = 1 6.54915e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 72.05 Neigh | 0.2684 | 0.2684 | 0.2684 | 0.0 | 14.51 Comm | 0.076075 | 0.076075 | 0.076075 | 0.0 | 4.11 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.06 Other | | 0.1711 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 238 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 : 705415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705415 -2605.7184 -2605.7184 -3051.0156 -7563.013 6398.3574 -7988.3911 -2605.7184 0 705500 -2605.7278 -2605.7278 51.862713 38.82675 -186.22571 302.9871 -2605.7278 0 705600 -2605.7279 -2605.7279 -42.094309 -66.268481 -15.212854 -44.801593 -2605.7279 0 705700 -2605.7279 -2605.7279 -2.2311749 -3.9899755 0.85895024 -3.5624994 -2605.7279 0 705800 -2605.7279 -2605.7279 0.38437265 0.50746207 1.1994779 -0.55382206 -2605.7279 0 705900 -2605.7279 -2605.7279 0.40592417 0.26311213 0.91954237 0.035118006 -2605.7279 0 706000 -2605.7279 -2605.7279 0.084195718 -0.11450211 0.27168456 0.095404705 -2605.7279 0 706100 -2605.7279 -2605.7279 0.092183601 0.14333056 0.30553894 -0.1723187 -2605.7279 0 706200 -2605.7279 -2605.7279 -0.010005007 0.085999367 -0.22570528 0.10969089 -2605.7279 0 706300 -2605.7279 -2605.7279 -0.00095435845 0.00053380902 0.012647591 -0.016044475 -2605.7279 0 706400 -2605.7279 -2605.7279 -0.00013986691 0.00019799217 -0.0019345543 0.0013169614 -2605.7279 0 706428 -2605.7279 -2605.7279 -3.3427245e-05 5.2624781e-05 0.0003892337 -0.00054214021 -2605.7279 0 Loop time of 1.69835 on 1 procs for 1013 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 = -2605.718425 -2605.72789814 -2605.72789814 Force two-norm initial, final = 8.71032 5.15648e-07 Force max component initial, final = 5.33399 3.62004e-07 Final line search alpha, max atom move = 1 3.62004e-07 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.34 | 1.34 | 1.34 | 0.0 | 78.90 Neigh | 0.11936 | 0.11936 | 0.11936 | 0.0 | 7.03 Comm | 0.066351 | 0.066351 | 0.066351 | 0.0 | 3.91 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.06 Other | | 0.1714 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706428 -2605.4678 -2605.4678 1624.5599 -8213.6679 7830.9186 5256.429 -2605.4678 0 706500 -2605.4728 -2605.4728 -111.35443 309.67768 -495.35644 -148.38452 -2605.4728 0 706600 -2605.4729 -2605.4729 35.339112 54.059379 3.0215007 48.936457 -2605.4729 0 706700 -2605.4729 -2605.4729 3.5417879 2.3026523 3.9138587 4.4088528 -2605.4729 0 706800 -2605.4729 -2605.4729 1.0172204 -0.34975529 -0.44518769 3.8466041 -2605.4729 0 706900 -2605.4729 -2605.4729 -0.13775917 -0.074896446 -0.21846609 -0.11991498 -2605.4729 0 707000 -2605.4729 -2605.4729 -0.0070567691 -0.0042308376 -0.01519083 -0.0017486399 -2605.4729 0 707100 -2605.4729 -2605.4729 -0.00035973503 0.00097184429 -0.001550996 -0.00050005341 -2605.4729 0 707200 -2605.4729 -2605.4729 -9.7898253e-07 1.4506675e-06 -3.2266614e-06 -1.1609537e-06 -2605.4729 0 707300 -2605.4729 -2605.4729 6.3146794e-07 1.8396678e-07 1.2063286e-06 5.0410847e-07 -2605.4729 0 707324 -2605.4729 -2605.4729 1.0185024e-07 1.4116004e-07 -1.4490032e-08 1.7888073e-07 -2605.4729 0 Loop time of 1.51426 on 1 procs for 896 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 = -2605.467776 -2605.47286152 -2605.47286152 Force two-norm initial, final = 8.45716 2.99423e-10 Force max component initial, final = 5.48384 1.19426e-10 Final line search alpha, max atom move = 1 1.19426e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1829 | 1.1829 | 1.1829 | 0.0 | 78.12 Neigh | 0.11925 | 0.11925 | 0.11925 | 0.0 | 7.87 Comm | 0.059405 | 0.059405 | 0.059405 | 0.0 | 3.92 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.1515 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707324 -2604.6978 -2604.6978 5628.0056 -7724.7224 8460.6979 16148.041 -2604.6978 0 707400 -2604.7312 -2604.7312 102.20223 -160.87622 -2.7116944 470.19459 -2604.7312 0 707500 -2604.7317 -2604.7317 -101.82007 -103.4627 -129.95705 -72.040465 -2604.7317 0 707600 -2604.7317 -2604.7317 3.3972802 7.8891323 0.77913022 1.5235781 -2604.7317 0 707700 -2604.7317 -2604.7317 1.0669122 1.9352084 0.32922634 0.93630184 -2604.7317 0 707800 -2604.7317 -2604.7317 2.0668367 1.3279953 -0.30011371 5.1726287 -2604.7317 0 707900 -2604.7317 -2604.7317 0.57336374 0.23303998 0.032221675 1.4548296 -2604.7317 0 708000 -2604.7317 -2604.7317 0.37890061 0.26124821 0.10225025 0.77320339 -2604.7317 0 708100 -2604.7317 -2604.7317 0.43669214 0.81415829 -0.10027765 0.59619578 -2604.7317 0 708200 -2604.7317 -2604.7317 0.0033834375 -0.001318252 0.012089459 -0.00062089393 -2604.7317 0 708300 -2604.7317 -2604.7317 5.3640893e-05 0.00022254829 -0.00033344022 0.00027181461 -2604.7317 0 708400 -2604.7317 -2604.7317 -2.1364362e-06 -3.017169e-06 -2.9630829e-06 -4.2905653e-07 -2604.7317 0 708490 -2604.7317 -2604.7317 -3.7021959e-08 -1.857386e-07 -1.1416043e-07 1.8883315e-07 -2604.7317 0 Loop time of 2.41097 on 1 procs for 1166 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 = -2604.69775237 -2604.73173143 -2604.73173143 Force two-norm initial, final = 13.7785 2.11381e-10 Force max component initial, final = 10.7818 1.26074e-10 Final line search alpha, max atom move = 1 1.26074e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8437 | 1.8437 | 1.8437 | 0.0 | 76.47 Neigh | 0.23598 | 0.23598 | 0.23598 | 0.0 | 9.79 Comm | 0.084824 | 0.084824 | 0.084824 | 0.0 | 3.52 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.06 Other | | 0.2448 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 174 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 : 708490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708490 -2603.674 -2603.674 7911.2044 -6886.3953 8221.7852 22398.223 -2603.674 0 708500 -2603.7214 -2603.7214 3360.9214 -1784.6905 12697.685 -830.2299 -2603.7214 0 708600 -2603.7348 -2603.7348 -340.38885 -101.76504 -236.55444 -682.84706 -2603.7348 0 708700 -2603.7349 -2603.7349 5.3474087 57.994998 -9.5759168 -32.376855 -2603.7349 0 708800 -2603.7349 -2603.7349 -4.7637477 -4.1590702 -3.9934091 -6.1387638 -2603.7349 0 708900 -2603.7349 -2603.7349 -4.8667347 -5.4034747 -3.451449 -5.7452805 -2603.7349 0 709000 -2603.7349 -2603.7349 -0.89158136 -0.36039108 -1.2671772 -1.0471758 -2603.7349 0 709010 -2603.7349 -2603.7349 -0.087957773 -0.2220315 0.1896281 -0.23146992 -2603.7349 0 Loop time of 1.10522 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.67402829 -2603.73493717 -2603.73493717 Force two-norm initial, final = 17.4069 0.000273365 Force max component initial, final = 14.9577 0.000154567 Final line search alpha, max atom move = 1 0.000154567 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73591 | 0.73591 | 0.73591 | 0.0 | 66.59 Neigh | 0.22062 | 0.22062 | 0.22062 | 0.0 | 19.96 Comm | 0.047641 | 0.047641 | 0.047641 | 0.0 | 4.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.05 Other | | 0.1003 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 180 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 : 709010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709010 -2602.6087 -2602.6087 8483.8884 -5922.9523 7488.9751 23885.642 -2602.6087 0 709100 -2602.6767 -2602.6767 -152.53608 -333.39261 -130.73337 6.5177489 -2602.6767 0 709200 -2602.6773 -2602.6773 -47.024398 -4.3774255 -126.8545 -9.8412719 -2602.6773 0 709300 -2602.6773 -2602.6773 -23.330032 -29.098749 -28.457292 -12.434055 -2602.6773 0 709400 -2602.6773 -2602.6773 -1.7768189 -4.0273973 -0.08561945 -1.2174401 -2602.6773 0 709500 -2602.6773 -2602.6773 -1.4580267 -1.3794628 -2.2418029 -0.75281429 -2602.6773 0 709600 -2602.6773 -2602.6773 -0.011821784 -0.028647661 -0.027678591 0.0208609 -2602.6773 0 709602 -2602.6773 -2602.6773 -0.01619755 0.059363865 -0.017134814 -0.0908217 -2602.6773 0 Loop time of 1.22667 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.60873459 -2602.6772897 -2602.6772897 Force two-norm initial, final = 18.0856 8.52793e-05 Force max component initial, final = 15.9551 6.06637e-05 Final line search alpha, max atom move = 1 6.06637e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82594 | 0.82594 | 0.82594 | 0.0 | 67.33 Neigh | 0.23386 | 0.23386 | 0.23386 | 0.0 | 19.06 Comm | 0.052963 | 0.052963 | 0.052963 | 0.0 | 4.32 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.05 Other | | 0.1131 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709602 -2601.6308 -2601.6308 7915.5797 -4936.2468 6336.4113 22346.575 -2601.6308 0 709700 -2601.6903 -2601.6903 -48.264654 -53.286543 -81.333825 -10.173595 -2601.6903 0 709800 -2601.6905 -2601.6905 16.902252 9.1260749 2.4646358 39.116045 -2601.6905 0 709900 -2601.6906 -2601.6906 -4.9241069 -5.0195025 -4.0849637 -5.6678544 -2601.6906 0 710000 -2601.6906 -2601.6906 15.927788 5.1476322 29.248992 13.38674 -2601.6906 0 710100 -2601.6906 -2601.6906 0.85632001 1.9576704 0.21623392 0.39505572 -2601.6906 0 710200 -2601.6906 -2601.6906 0.16317583 -0.18856065 0.10207214 0.57601599 -2601.6906 0 710300 -2601.6906 -2601.6906 -0.30636873 0.075083011 -0.24413631 -0.75005289 -2601.6906 0 710355 -2601.6906 -2601.6906 0.034331297 0.043038018 0.018596299 0.041359575 -2601.6906 0 Loop time of 1.59019 on 1 procs for 753 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 = -2601.63081949 -2601.69055843 -2601.69055843 Force two-norm initial, final = 16.7167 4.80299e-05 Force max component initial, final = 14.9314 2.87676e-05 Final line search alpha, max atom move = 1 2.87676e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.127 | 1.127 | 1.127 | 0.0 | 70.87 Neigh | 0.24873 | 0.24873 | 0.24873 | 0.0 | 15.64 Comm | 0.06442 | 0.06442 | 0.06442 | 0.0 | 4.05 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1489 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 201 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 : 710355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710355 -2600.808 -2600.808 6712.887 -3937.6652 5023.4982 19052.828 -2600.808 0 710400 -2600.8493 -2600.8493 830.77846 1183.1842 21.250852 1287.9003 -2600.8493 0 710500 -2600.8513 -2600.8513 -68.223875 61.001316 -78.051764 -187.62117 -2600.8513 0 710600 -2600.8513 -2600.8513 -14.724085 -7.4740557 12.571974 -49.270174 -2600.8513 0 710700 -2600.8514 -2600.8514 4.633677 -0.72115641 8.2068912 6.4152962 -2600.8514 0 710800 -2600.8514 -2600.8514 0.24574906 0.53083527 0.38865618 -0.18224427 -2600.8514 0 710900 -2600.8514 -2600.8514 -0.098681146 -0.11330929 -0.1291446 -0.05358955 -2600.8514 0 710922 -2600.8514 -2600.8514 0.020188541 -0.043619209 -0.0059046408 0.11008947 -2600.8514 0 Loop time of 1.31611 on 1 procs for 567 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 = -2600.80801747 -2600.8513567 -2600.8513567 Force two-norm initial, final = 14.1485 9.81063e-05 Force max component initial, final = 12.734 7.35764e-05 Final line search alpha, max atom move = 1 7.35764e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82895 | 0.82895 | 0.82895 | 0.0 | 62.99 Neigh | 0.30323 | 0.30323 | 0.30323 | 0.0 | 23.04 Comm | 0.070689 | 0.070689 | 0.070689 | 0.0 | 5.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.05 Other | | 0.1124 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 224 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 : 710922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710922 -2600.1779 -2600.1779 5392.4952 -2610.674 3869.2319 14918.928 -2600.1779 0 711000 -2600.2038 -2600.2038 -487.53556 -496.92016 -163.13305 -802.55348 -2600.2038 0 711100 -2600.2042 -2600.2042 5.6426739 7.3358759 -5.1504045 14.74255 -2600.2042 0 711200 -2600.2042 -2600.2042 -1.6738689 -4.1157535 -6.4089581 5.5031049 -2600.2042 0 711300 -2600.2042 -2600.2042 -2.1619076 -2.6653856 -2.6415798 -1.1787573 -2600.2042 0 711400 -2600.2042 -2600.2042 -0.07367386 -0.11531821 -0.11136268 0.0056593121 -2600.2042 0 711500 -2600.2042 -2600.2042 0.15585528 0.1955698 -0.044076784 0.31607284 -2600.2042 0 711600 -2600.2042 -2600.2042 -0.023317492 -0.026953683 0.0031126386 -0.046111433 -2600.2042 0 711695 -2600.2042 -2600.2042 -0.00031920822 -0.00039747533 0.001718351 -0.0022785003 -2600.2042 0 Loop time of 1.6145 on 1 procs for 773 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 = -2600.17792821 -2600.20420021 -2600.20420021 Force two-norm initial, final = 10.997 4.82229e-06 Force max component initial, final = 9.97348 1.52318e-06 Final line search alpha, max atom move = 1 1.52318e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1714 | 1.1714 | 1.1714 | 0.0 | 72.56 Neigh | 0.16987 | 0.16987 | 0.16987 | 0.0 | 10.52 Comm | 0.076505 | 0.076505 | 0.076505 | 0.0 | 4.74 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1955 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 144 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 : 711695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711695 -2599.7575 -2599.7575 3364.0967 -2082.5846 2370.805 9804.0696 -2599.7575 0 711700 -2599.765 -2599.765 -5970.135 -7252.5666 -3104.2289 -7553.6096 -2599.765 0 711800 -2599.7692 -2599.7692 10.233911 -98.367344 45.309153 83.759925 -2599.7692 0 711900 -2599.7692 -2599.7692 -29.774383 -37.542068 -64.391518 12.610437 -2599.7692 0 712000 -2599.7692 -2599.7692 8.4342058 9.7272155 6.6835337 8.8918681 -2599.7692 0 712100 -2599.7692 -2599.7692 -0.47760272 0.16477984 -0.79457435 -0.80301365 -2599.7692 0 712200 -2599.7692 -2599.7692 0.29642335 0.25357064 0.19301931 0.4426801 -2599.7692 0 712300 -2599.7692 -2599.7692 -0.0013327146 -0.0014503354 -0.0036009123 0.0010531038 -2599.7692 0 712348 -2599.7692 -2599.7692 0.0040750267 0.0056263808 0.0083866867 -0.0017879874 -2599.7692 0 Loop time of 1.49876 on 1 procs for 653 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 = -2599.75749653 -2599.76920449 -2599.76920449 Force two-norm initial, final = 7.25241 6.92138e-06 Force max component initial, final = 6.55541 5.6083e-06 Final line search alpha, max atom move = 1 5.6083e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 68.30 Neigh | 0.27017 | 0.27017 | 0.27017 | 0.0 | 18.03 Comm | 0.081329 | 0.081329 | 0.081329 | 0.0 | 5.43 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1226 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 158 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 : 712348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712348 -2599.5542 -2599.5542 1716.2984 -853.223 1160.4613 4841.6568 -2599.5542 0 712400 -2599.5569 -2599.5569 300.62734 187.45082 363.05864 351.37256 -2599.5569 0 712500 -2599.5571 -2599.5571 -66.09301 -64.075277 -24.349285 -109.85447 -2599.5571 0 712600 -2599.5571 -2599.5571 -1.1138799 -4.2010824 -4.7359969 5.5954394 -2599.5571 0 712700 -2599.5571 -2599.5571 -0.10259563 0.014143031 -0.029289764 -0.29264017 -2599.5571 0 712800 -2599.5571 -2599.5571 -0.005515802 -0.0060300654 -0.0022767337 -0.0082406069 -2599.5571 0 712900 -2599.5571 -2599.5571 -0.0015203119 0.00013923373 -0.001240002 -0.0034601674 -2599.5571 0 713000 -2599.5571 -2599.5571 -7.9482769e-05 -8.2382538e-05 -9.8734228e-05 -5.7331541e-05 -2599.5571 0 713079 -2599.5571 -2599.5571 -1.2593467e-06 -1.4799521e-05 -6.019449e-06 1.704093e-05 -2599.5571 0 Loop time of 1.41238 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.55420751 -2599.55707296 -2599.55707296 Force two-norm initial, final = 3.5562 1.58962e-08 Force max component initial, final = 3.23774 1.13956e-08 Final line search alpha, max atom move = 1 1.13956e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 72.21 Neigh | 0.1978 | 0.1978 | 0.1978 | 0.0 | 14.00 Comm | 0.057651 | 0.057651 | 0.057651 | 0.0 | 4.08 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.1361 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 164 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 : 713079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713079 -2599.5692 -2599.5692 -80.052777 42.302158 -49.165847 -233.29464 -2599.5692 0 713100 -2599.5692 -2599.5692 -21.884262 6.1114587 -73.288358 1.5241127 -2599.5692 0 713200 -2599.5692 -2599.5692 0.41172677 -0.26716934 1.658751 -0.15640132 -2599.5692 0 713300 -2599.5692 -2599.5692 0.15519766 -0.55548004 0.31644757 0.70462544 -2599.5692 0 713400 -2599.5692 -2599.5692 -0.26573905 -0.14443948 -0.37054857 -0.28222908 -2599.5692 0 713500 -2599.5692 -2599.5692 0.025120818 -0.047966194 0.12981624 -0.0064875932 -2599.5692 0 713600 -2599.5692 -2599.5692 0.00060615347 -0.005062327 0.0033140026 0.0035667848 -2599.5692 0 713700 -2599.5692 -2599.5692 8.7458167e-05 2.8143043e-06 2.4879454e-05 0.00023468074 -2599.5692 0 Loop time of 1.39894 on 1 procs for 621 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 = -2599.56922753 -2599.56923358 -2599.56923358 Force two-norm initial, final = 0.169175 1.58575e-07 Force max component initial, final = 0.15602 1.56947e-07 Final line search alpha, max atom move = 1 1.56947e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 83.13 Neigh | 0.032223 | 0.032223 | 0.032223 | 0.0 | 2.30 Comm | 0.042207 | 0.042207 | 0.042207 | 0.0 | 3.02 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.05 Other | | 0.1607 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713700 -2599.8036 -2599.8036 -1803.837 993.20136 -1165.505 -5239.2074 -2599.8036 0 713800 -2599.8069 -2599.8069 -42.820484 -84.304096 -15.633047 -28.52431 -2599.8069 0 713900 -2599.8069 -2599.8069 -4.3216322 1.1765382 -15.270424 1.128989 -2599.8069 0 714000 -2599.8069 -2599.8069 -0.94248353 0.89887036 -8.7423891 5.0160682 -2599.8069 0 714100 -2599.8069 -2599.8069 -0.069917868 -0.17253848 0.23419804 -0.27141317 -2599.8069 0 714200 -2599.8069 -2599.8069 0.032876343 -0.017180957 0.039785023 0.076024964 -2599.8069 0 714226 -2599.8069 -2599.8069 0.0093195592 -0.003575099 0.012149422 0.019384355 -2599.8069 0 Loop time of 1.22673 on 1 procs for 526 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 = -2599.80356635 -2599.80693166 -2599.80693166 Force two-norm initial, final = 3.83553 2.5593e-05 Force max component initial, final = 3.5038 1.29637e-05 Final line search alpha, max atom move = 1 1.29637e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85565 | 0.85565 | 0.85565 | 0.0 | 69.75 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 16.99 Comm | 0.04821 | 0.04821 | 0.04821 | 0.0 | 3.93 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.06 Other | | 0.1135 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 146 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 : 714226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714226 -2600.2552 -2600.2552 -3417.2257 1978.0142 -2409.5778 -9820.1134 -2600.2552 0 714300 -2600.2674 -2600.2674 -14.168061 -178.72628 -21.573747 157.79584 -2600.2674 0 714400 -2600.2675 -2600.2675 47.90947 48.65751 -6.0701466 101.14105 -2600.2675 0 714500 -2600.2675 -2600.2675 -2.4362003 -3.0701483 -2.4550091 -1.7834435 -2600.2675 0 714600 -2600.2675 -2600.2675 0.11075994 0.16676443 0.083474748 0.082040649 -2600.2675 0 714646 -2600.2675 -2600.2675 0.0012173313 0.0002002401 -0.0032958315 0.0067475853 -2600.2675 0 Loop time of 0.975267 on 1 procs for 420 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 = -2600.25515572 -2600.26754822 -2600.26754822 Force two-norm initial, final = 7.24879 9.518e-06 Force max component initial, final = 6.5669 4.51231e-06 Final line search alpha, max atom move = 1 4.51231e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66127 | 0.66127 | 0.66127 | 0.0 | 67.80 Neigh | 0.16781 | 0.16781 | 0.16781 | 0.0 | 17.21 Comm | 0.055175 | 0.055175 | 0.055175 | 0.0 | 5.66 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Other | | 0.09038 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714646 -2600.9131 -2600.9131 -4953.7097 2737.6704 -3505.6857 -14093.114 -2600.9131 0 714700 -2600.9382 -2600.9382 62.373301 31.926627 163.81924 -8.6259659 -2600.9382 0 714800 -2600.9391 -2600.9391 -16.82656 7.7735159 0.79676709 -59.049963 -2600.9391 0 714900 -2600.9391 -2600.9391 14.223111 20.481299 -0.70639572 22.89443 -2600.9391 0 715000 -2600.9391 -2600.9391 -5.1213296 -1.2347488 0.68359126 -14.812831 -2600.9391 0 715100 -2600.9391 -2600.9391 0.42654653 -0.11998703 0.67397566 0.72565095 -2600.9391 0 715165 -2600.9391 -2600.9391 0.14428097 0.085555501 -0.10991948 0.4572069 -2600.9391 0 Loop time of 1.2169 on 1 procs for 519 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 = -2600.91306946 -2600.93914443 -2600.93914443 Force two-norm initial, final = 10.4014 0.00035367 Force max component initial, final = 9.42309 0.000305709 Final line search alpha, max atom move = 1 0.000305709 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79784 | 0.79784 | 0.79784 | 0.0 | 65.56 Neigh | 0.24088 | 0.24088 | 0.24088 | 0.0 | 19.79 Comm | 0.062693 | 0.062693 | 0.062693 | 0.0 | 5.15 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.05 Other | | 0.1146 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 164 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 : 715165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715165 -2601.7559 -2601.7559 -6235.5462 3630.5577 -4619.1998 -17717.997 -2601.7559 0 715200 -2601.7956 -2601.7956 -429.75998 -5.8288478 -693.57521 -589.87589 -2601.7956 0 715300 -2601.798 -2601.798 -55.305777 -89.16727 -14.751029 -61.999033 -2601.798 0 715400 -2601.798 -2601.798 10.566246 10.547119 24.673485 -3.5218661 -2601.798 0 715500 -2601.798 -2601.798 -1.0794295 0.11475239 -0.20075591 -3.1522848 -2601.798 0 715600 -2601.798 -2601.798 -1.7023873 -1.1624436 -3.0900001 -0.85471812 -2601.798 0 715700 -2601.798 -2601.798 0.00087025353 -0.007632583 0.0018044068 0.0084389368 -2601.798 0 715800 -2601.798 -2601.798 8.7840343e-05 -6.7287039e-05 0.00034396848 -1.3160414e-05 -2601.798 0 715878 -2601.798 -2601.798 -4.8047986e-06 -5.1519758e-06 -3.6528265e-06 -5.6095934e-06 -2601.798 0 Loop time of 1.86715 on 1 procs for 713 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 = -2601.75586156 -2601.79798882 -2601.79798882 Force two-norm initial, final = 13.1374 5.67124e-09 Force max component initial, final = 11.8445 3.75015e-09 Final line search alpha, max atom move = 1 3.75015e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3397 | 1.3397 | 1.3397 | 0.0 | 71.75 Neigh | 0.23985 | 0.23985 | 0.23985 | 0.0 | 12.85 Comm | 0.071537 | 0.071537 | 0.071537 | 0.0 | 3.83 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.2149 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 540.931 Neighbor list builds = 161 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 : 715878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715878 -2602.7439 -2602.7439 -7285.8907 4356.6564 -5762.1696 -20452.159 -2602.7439 0 715900 -2602.7943 -2602.7943 107.79264 -496.31985 535.15465 284.5431 -2602.7943 0 716000 -2602.8006 -2602.8006 359.18561 377.05808 355.08949 345.40925 -2602.8006 0 716100 -2602.8008 -2602.8008 -6.2017516 9.125536 -36.044139 8.313348 -2602.8008 0 716200 -2602.8008 -2602.8008 -0.24477243 -2.4989915 3.5161828 -1.7515086 -2602.8008 0 716300 -2602.8008 -2602.8008 0.1509414 -0.85142004 0.81074583 0.49349842 -2602.8008 0 716400 -2602.8008 -2602.8008 2.5775491 0.4992593 3.5850805 3.6483076 -2602.8008 0 716500 -2602.8008 -2602.8008 0.1477373 0.23644886 -0.17966873 0.38643178 -2602.8008 0 716600 -2602.8008 -2602.8008 0.0022262557 0.0083150434 0.0053066543 -0.0069429307 -2602.8008 0 716700 -2602.8008 -2602.8008 0.00028295906 0.00039665185 0.00036030437 9.192097e-05 -2602.8008 0 716789 -2602.8008 -2602.8008 -8.2192245e-08 -3.0477656e-08 -2.0224653e-07 -1.3852545e-08 -2602.8008 0 Loop time of 2.17079 on 1 procs for 911 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 = -2602.7438616 -2602.80075947 -2602.80075947 Force two-norm initial, final = 15.2541 1.63799e-10 Force max component initial, final = 13.669 1.3514e-10 Final line search alpha, max atom move = 1 1.3514e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5886 | 1.5886 | 1.5886 | 0.0 | 73.18 Neigh | 0.29912 | 0.29912 | 0.29912 | 0.0 | 13.78 Comm | 0.081475 | 0.081475 | 0.081475 | 0.0 | 3.75 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.05 Other | | 0.2002 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 214 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 : 716789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716789 -2603.802 -2603.802 -7497.6905 5446.1977 -6669.3473 -21269.922 -2603.802 0 716800 -2603.8527 -2603.8527 -982.87175 -2113.5464 -700.5561 -134.5127 -2603.8527 0 716900 -2603.865 -2603.865 -42.603646 -42.800817 -40.759702 -44.250419 -2603.865 0 717000 -2603.8651 -2603.8651 -43.708599 -66.039525 -91.443887 26.357614 -2603.8651 0 717100 -2603.8652 -2603.8652 -6.7954559 44.542665 -34.026698 -30.902335 -2603.8652 0 717200 -2603.8652 -2603.8652 -1.912281 -0.021756437 -3.6220122 -2.0930743 -2603.8652 0 717300 -2603.8652 -2603.8652 -0.62560523 -0.51050241 -0.60955071 -0.75676259 -2603.8652 0 717400 -2603.8652 -2603.8652 0.081709627 -0.0264974 0.096615879 0.1750104 -2603.8652 0 717500 -2603.8652 -2603.8652 -0.0029154962 -0.00086193959 -0.0012372729 -0.0066472761 -2603.8652 0 717600 -2603.8652 -2603.8652 -1.2278846e-07 -7.1094925e-08 -1.6747092e-07 -1.2979954e-07 -2603.8652 0 717700 -2603.8652 -2603.8652 2.0862847e-07 1.7657327e-07 3.2268351e-07 1.2662863e-07 -2603.8652 0 717707 -2603.8652 -2603.8652 7.5447802e-07 7.741097e-07 7.9357932e-07 6.9574505e-07 -2603.8652 0 Loop time of 1.99379 on 1 procs for 918 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 = -2603.80197337 -2603.86515785 -2603.86515785 Force two-norm initial, final = 16.1281 8.83586e-10 Force max component initial, final = 14.2116 5.30133e-10 Final line search alpha, max atom move = 1 5.30133e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 74.47 Neigh | 0.22529 | 0.22529 | 0.22529 | 0.0 | 11.30 Comm | 0.075786 | 0.075786 | 0.075786 | 0.0 | 3.80 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.06 Other | | 0.2064 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 167 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 : 717707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717707 -2604.7974 -2604.7974 -7024.4989 6290.3674 -7431.9363 -19931.928 -2604.7974 0 717800 -2604.8522 -2604.8522 61.489249 202.64447 173.77593 -191.95265 -2604.8522 0 717900 -2604.8525 -2604.8525 19.975966 20.771032 28.708585 10.448282 -2604.8525 0 718000 -2604.8525 -2604.8525 18.275904 23.780406 8.248121 22.799184 -2604.8525 0 718100 -2604.8525 -2604.8525 1.5362302 0.15741881 4.9083333 -0.45706156 -2604.8525 0 718200 -2604.8525 -2604.8525 0.21435816 -0.36091541 0.76449739 0.2394925 -2604.8525 0 718300 -2604.8525 -2604.8525 0.1043892 -0.25709992 0.45228225 0.11798528 -2604.8525 0 718400 -2604.8525 -2604.8525 0.04920212 0.080220836 0.077747114 -0.01036159 -2604.8525 0 718500 -2604.8525 -2604.8525 -3.8798023e-05 -4.9503402e-05 -5.6408641e-05 -1.0482027e-05 -2604.8525 0 718600 -2604.8525 -2604.8525 2.8037693e-06 2.0015707e-06 5.2978601e-06 1.111877e-06 -2604.8525 0 718603 -2604.8525 -2604.8525 -6.3368574e-07 -1.048027e-06 -1.041552e-06 1.8852178e-07 -2604.8525 0 Loop time of 1.97965 on 1 procs for 896 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 = -2604.7973798 -2604.8525154 -2604.8525154 Force two-norm initial, final = 15.5337 1.07953e-09 Force max component initial, final = 13.3139 6.99733e-10 Final line search alpha, max atom move = 1 6.99733e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.447 | 1.447 | 1.447 | 0.0 | 73.09 Neigh | 0.24166 | 0.24166 | 0.24166 | 0.0 | 12.21 Comm | 0.076003 | 0.076003 | 0.076003 | 0.0 | 3.84 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.06 Other | | 0.2135 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 166 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 : 718603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718603 -2605.534 -2605.534 -4962.3958 7162.51 -7762.2735 -14287.424 -2605.534 0 718700 -2605.5633 -2605.5633 61.967441 -19.973245 254.76486 -48.889295 -2605.5633 0 718800 -2605.5635 -2605.5635 -13.708975 -8.251096 -28.55794 -4.3178888 -2605.5635 0 718900 -2605.5635 -2605.5635 -3.7312011 19.365725 -21.424072 -9.1352565 -2605.5635 0 719000 -2605.5635 -2605.5635 4.0781699 1.0855598 10.379913 0.7690372 -2605.5635 0 719100 -2605.5635 -2605.5635 -0.33716686 -0.58928614 -0.35029062 -0.071923824 -2605.5635 0 719200 -2605.5635 -2605.5635 0.0059256389 0.01940689 -0.004589929 0.0029599555 -2605.5635 0 719282 -2605.5635 -2605.5635 0.00043915449 0.0006874796 0.00014432843 0.00048565544 -2605.5635 0 Loop time of 1.54841 on 1 procs for 679 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 = -2605.5339861 -2605.56351596 -2605.56351596 Force two-norm initial, final = 12.3476 5.7762e-07 Force max component initial, final = 9.54108 4.58914e-07 Final line search alpha, max atom move = 1 4.58914e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 70.17 Neigh | 0.23026 | 0.23026 | 0.23026 | 0.0 | 14.87 Comm | 0.074931 | 0.074931 | 0.074931 | 0.0 | 4.84 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.05 Other | | 0.1556 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 168 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 : 719282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719282 -2605.7646 -2605.7646 -1257.7661 7778.1083 -7468.3848 -4083.0218 -2605.7646 0 719300 -2605.7678 -2605.7678 -21.250342 -589.57503 441.95893 83.865065 -2605.7678 0 719400 -2605.7681 -2605.7681 -36.502317 -8.5913669 -45.661901 -55.253682 -2605.7681 0 719500 -2605.7681 -2605.7681 0.024336958 -0.71886326 0.39439314 0.397481 -2605.7681 0 719600 -2605.7681 -2605.7681 0.0040346782 0.8942587 -2.2630292 1.3808745 -2605.7681 0 719700 -2605.7681 -2605.7681 -0.032991086 -0.14209607 -0.14839724 0.19152005 -2605.7681 0 Loop time of 0.864213 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.76456978 -2605.76814596 -2605.76814596 Force two-norm initial, final = 7.77007 0.000212485 Force max component initial, final = 5.19328 0.000127877 Final line search alpha, max atom move = 1 0.000127877 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61627 | 0.61627 | 0.61627 | 0.0 | 71.31 Neigh | 0.125 | 0.125 | 0.125 | 0.0 | 14.46 Comm | 0.035754 | 0.035754 | 0.035754 | 0.0 | 4.14 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.08657 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719700 -2605.2858 -2605.2858 3624.4375 7745.2573 -6486.8346 9614.8898 -2605.2858 0 719800 -2605.2984 -2605.2984 98.445998 72.542044 103.85525 118.9407 -2605.2984 0 719900 -2605.2985 -2605.2985 22.982488 15.473107 -18.905366 72.379722 -2605.2985 0 720000 -2605.2985 -2605.2985 5.9285139 -6.0159764 11.486671 12.314848 -2605.2985 0 720100 -2605.2985 -2605.2985 -8.3334783 -9.8107712 -6.2377207 -8.9519429 -2605.2985 0 720200 -2605.2985 -2605.2985 0.11568507 2.8688114 -1.545706 -0.97605019 -2605.2985 0 720300 -2605.2985 -2605.2985 -0.5911876 -0.11069388 -0.47631564 -1.1865533 -2605.2985 0 720400 -2605.2985 -2605.2985 0.11506777 0.19117617 -0.084238755 0.23826588 -2605.2985 0 720500 -2605.2985 -2605.2985 -0.0065325886 0.00013622607 0.0003498763 -0.020083868 -2605.2985 0 720543 -2605.2985 -2605.2985 0.0043554879 0.0050797864 0.006086874 0.0018998032 -2605.2985 0 Loop time of 1.80601 on 1 procs for 843 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.28580311 -2605.29849252 -2605.29849252 Force two-norm initial, final = 9.59524 8.85918e-06 Force max component initial, final = 6.41938 4.06505e-06 Final line search alpha, max atom move = 1 4.06505e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3282 | 1.3282 | 1.3282 | 0.0 | 73.54 Neigh | 0.21865 | 0.21865 | 0.21865 | 0.0 | 12.11 Comm | 0.072597 | 0.072597 | 0.072597 | 0.0 | 4.02 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.1852 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 169 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 : 720543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720543 -2604.0722 -2604.0722 9055.9066 6927.6889 -4893.8151 25133.846 -2604.0722 0 720600 -2604.1481 -2604.1481 405.82252 -1170.023 1304.0401 1083.4504 -2604.1481 0 720700 -2604.15 -2604.15 163.9634 46.072534 250.83839 194.97928 -2604.15 0 720800 -2604.1501 -2604.1501 7.2901844 7.2567007 10.432142 4.1817109 -2604.1501 0 720900 -2604.1501 -2604.1501 1.0339251 18.238096 -3.4245975 -11.711723 -2604.1501 0 721000 -2604.1501 -2604.1501 -0.21078157 -0.9613791 -2.9881659 3.3172003 -2604.1501 0 721100 -2604.1501 -2604.1501 0.0037449869 1.2002622 -0.60754762 -0.58147959 -2604.1501 0 721200 -2604.1501 -2604.1501 0.49278539 0.40224763 0.95455911 0.12154942 -2604.1501 0 721299 -2604.1501 -2604.1501 -0.017639961 -0.019318894 -0.023059144 -0.010541846 -2604.1501 0 Loop time of 1.99362 on 1 procs for 756 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 = -2604.07222461 -2604.15007904 -2604.15007904 Force two-norm initial, final = 18.7118 4.62204e-05 Force max component initial, final = 16.7826 1.54034e-05 Final line search alpha, max atom move = 1 1.54034e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 75.52 Neigh | 0.22226 | 0.22226 | 0.22226 | 0.0 | 11.15 Comm | 0.078197 | 0.078197 | 0.078197 | 0.0 | 3.92 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.1864 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721299 -2602.3216 -2602.3216 13627.64 5500.3189 -3101.7467 38484.347 -2602.3216 0 721300 -2602.331 -2602.331 -9280.4038 -9410.0552 -11348.788 -7082.3683 -2602.331 0 721400 -2602.4919 -2602.4919 252.96577 576.9531 -219.46555 401.40977 -2602.4919 0 721500 -2602.4924 -2602.4924 -2.2049426 23.674653 -2.6273858 -27.662095 -2602.4924 0 721600 -2602.4924 -2602.4924 -40.49215 -75.797122 -7.1308555 -38.548474 -2602.4924 0 721700 -2602.4924 -2602.4924 -7.2293677 -6.4877142 10.874424 -26.074813 -2602.4924 0 721800 -2602.4924 -2602.4924 -3.1583181 -1.5419118 -6.1786829 -1.7543596 -2602.4924 0 721900 -2602.4924 -2602.4924 -0.016826723 -0.014966794 -0.032242268 -0.0032711079 -2602.4924 0 722000 -2602.4924 -2602.4924 -0.0024548105 -0.0031406774 -0.0040794565 -0.00014429763 -2602.4924 0 722096 -2602.4924 -2602.4924 -2.7276316e-06 -2.9616503e-06 -3.5369122e-06 -1.6843322e-06 -2602.4924 0 Loop time of 2.03377 on 1 procs for 797 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 = -2602.32158434 -2602.49241444 -2602.49241444 Force two-norm initial, final = 27.6011 3.65785e-09 Force max component initial, final = 25.7046 2.36353e-09 Final line search alpha, max atom move = 1 2.36353e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 68.22 Neigh | 0.34439 | 0.34439 | 0.34439 | 0.0 | 16.93 Comm | 0.092825 | 0.092825 | 0.092825 | 0.0 | 4.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.05 Other | | 0.2078 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 246 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 : 722096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722096 -2600.3311 -2600.3311 16064.102 3283.8013 -1678.5551 46587.059 -2600.3311 0 722100 -2600.4362 -2600.4362 -44309.456 -64433.15 -67485.204 -1010.0154 -2600.4362 0 722200 -2600.5701 -2600.5701 162.24697 -944.00593 -50.284031 1481.0309 -2600.5701 0 722300 -2600.5706 -2600.5706 14.797124 75.809497 -28.007414 -3.4107108 -2600.5706 0 722400 -2600.5707 -2600.5707 -2.0010085 -1.5851979 -1.6702988 -2.747529 -2600.5707 0 722500 -2600.5707 -2600.5707 1.8723532 0.10224897 5.1120141 0.40279655 -2600.5707 0 722600 -2600.5707 -2600.5707 0.0019715107 -0.12944664 0.030140078 0.1052211 -2600.5707 0 722654 -2600.5707 -2600.5707 -0.088957269 -0.29608495 -0.17269144 0.20190458 -2600.5707 0 Loop time of 1.40241 on 1 procs for 558 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 = -2600.33105302 -2600.57065948 -2600.57065948 Force two-norm initial, final = 33.0883 0.00034935 Force max component initial, final = 31.1303 0.000197976 Final line search alpha, max atom move = 1 0.000197976 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94209 | 0.94209 | 0.94209 | 0.0 | 67.18 Neigh | 0.2757 | 0.2757 | 0.2757 | 0.0 | 19.66 Comm | 0.054034 | 0.054034 | 0.054034 | 0.0 | 3.85 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.1297 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 181 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 : 722654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722654 -2598.3341 -2598.3341 16691.691 1157.5674 -685.88132 49603.387 -2598.3341 0 722700 -2598.5865 -2598.5865 -205.57419 -216.40822 -224.79752 -175.51684 -2598.5865 0 722800 -2598.5971 -2598.5971 -100.62187 -82.080833 -204.03963 -15.745159 -2598.5971 0 722900 -2598.5973 -2598.5973 44.695697 16.106581 65.100425 52.880085 -2598.5973 0 723000 -2598.5973 -2598.5973 -56.294757 -70.361638 -91.196158 -7.3264738 -2598.5973 0 723100 -2598.5973 -2598.5973 4.9802683 10.419143 -0.3378544 4.8595159 -2598.5973 0 723200 -2598.5973 -2598.5973 -4.3791931 -8.2148731 -20.572611 15.649905 -2598.5973 0 723300 -2598.5973 -2598.5973 0.018444943 0.37306937 0.063610367 -0.38134491 -2598.5973 0 723371 -2598.5973 -2598.5973 -0.10601736 -0.13554563 -0.10390153 -0.078604932 -2598.5973 0 Loop time of 2.20424 on 1 procs for 717 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 = -2598.3341378 -2598.59730634 -2598.59730634 Force two-norm initial, final = 35.1048 0.000177283 Force max component initial, final = 33.1635 9.06853e-05 Final line search alpha, max atom move = 1 9.06853e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 63.86 Neigh | 0.51984 | 0.51984 | 0.51984 | 0.0 | 23.58 Comm | 0.095853 | 0.095853 | 0.095853 | 0.0 | 4.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.1799 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 258 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 : 723371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723371 -2596.4717 -2596.4717 15967.752 -396.53687 -195.23752 48495.031 -2596.4717 0 723400 -2596.6978 -2596.6978 2381.0288 6971.0811 583.07696 -411.07162 -2596.6978 0 723500 -2596.7187 -2596.7187 -532.17486 -928.58372 -227.7317 -440.20915 -2596.7187 0 723600 -2596.7193 -2596.7193 6.7708151 25.981108 -54.448438 48.779775 -2596.7193 0 723700 -2596.7193 -2596.7193 -7.9318531 -7.3432266 -17.027755 0.57542231 -2596.7193 0 723800 -2596.7193 -2596.7193 -0.27381171 -0.28264437 -0.33363034 -0.20516043 -2596.7193 0 723900 -2596.7193 -2596.7193 0.10395362 0.20969071 0.13164969 -0.029479533 -2596.7193 0 724000 -2596.7193 -2596.7193 0.031702308 0.011591121 0.0088448118 0.074670991 -2596.7193 0 724062 -2596.7193 -2596.7193 0.0036447076 0.0014720747 0.0095562561 -9.4207896e-05 -2596.7193 0 Loop time of 1.28466 on 1 procs for 691 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 = -2596.47174672 -2596.71934874 -2596.71934874 Force two-norm initial, final = 34.2802 6.66588e-06 Force max component initial, final = 32.4412 6.39605e-06 Final line search alpha, max atom move = 1 6.39605e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90031 | 0.90031 | 0.90031 | 0.0 | 70.08 Neigh | 0.21089 | 0.21089 | 0.21089 | 0.0 | 16.42 Comm | 0.054417 | 0.054417 | 0.054417 | 0.0 | 4.24 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1181 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 190 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 : 724062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724062 -2594.8031 -2594.8031 14691.747 -1253.1756 196.88091 45131.535 -2594.8031 0 724100 -2594.9991 -2594.9991 1600.3483 1328.1737 2713.0745 759.79683 -2594.9991 0 724200 -2595.0146 -2595.0146 50.744042 62.518054 44.412468 45.301603 -2595.0146 0 724300 -2595.0149 -2595.0149 -31.59838 -74.049805 -41.867171 21.121838 -2595.0149 0 724400 -2595.0149 -2595.0149 -12.328184 -20.04155 -3.350163 -13.592839 -2595.0149 0 724500 -2595.0149 -2595.0149 17.816392 8.8865727 -14.095537 58.65814 -2595.0149 0 724600 -2595.0149 -2595.0149 -0.099832713 -2.0800638 0.19347195 1.5870937 -2595.0149 0 724700 -2595.0149 -2595.0149 -0.39447495 -0.33200908 0.066124127 -0.9175399 -2595.0149 0 724800 -2595.0149 -2595.0149 0.0084119216 -0.089619044 0.13322893 -0.01837412 -2595.0149 0 724900 -2595.0149 -2595.0149 -3.9023264e-05 -0.00016735339 -0.00021295367 0.00026323726 -2595.0149 0 725000 -2595.0149 -2595.0149 -7.7465711e-07 -1.1910004e-05 5.3373659e-06 4.2486672e-06 -2595.0149 0 725044 -2595.0149 -2595.0149 -5.5237971e-07 -5.615827e-07 2.6009347e-06 -3.6964912e-06 -2595.0149 0 Loop time of 2.12171 on 1 procs for 982 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 = -2594.80306945 -2595.01491481 -2595.01491481 Force two-norm initial, final = 31.8716 3.18478e-09 Force max component initial, final = 30.2086 2.47415e-09 Final line search alpha, max atom move = 1 2.47415e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5308 | 1.5308 | 1.5308 | 0.0 | 72.15 Neigh | 0.21687 | 0.21687 | 0.21687 | 0.0 | 10.22 Comm | 0.08925 | 0.08925 | 0.08925 | 0.0 | 4.21 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.05 Other | | 0.2835 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 203 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 : 725044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725044 -2594.6803 -2594.6803 2678.2716 653.32092 -781.28767 8162.7817 -2594.6803 0 725100 -2594.6877 -2594.6877 307.40652 296.83053 1288.2403 -662.85129 -2594.6877 0 725200 -2594.688 -2594.688 3.4934556 1.32392 11.782355 -2.6259079 -2594.688 0 725300 -2594.688 -2594.688 -0.87928991 -5.1707747 -2.9734821 5.5063871 -2594.688 0 725400 -2594.688 -2594.688 0.59598047 0.43912323 0.32107947 1.0277387 -2594.688 0 725500 -2594.688 -2594.688 -0.15054631 0.0010497158 0.008456227 -0.46114488 -2594.688 0 725600 -2594.688 -2594.688 -0.026705827 -0.15807181 -0.040608085 0.11856241 -2594.688 0 725634 -2594.688 -2594.688 0.012547907 0.047446905 0.061004895 -0.07080808 -2594.688 0 Loop time of 1.00833 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 = -2594.68032583 -2594.68801964 -2594.68801964 Force two-norm initial, final = 5.79578 7.57494e-05 Force max component initial, final = 5.46672 4.74209e-05 Final line search alpha, max atom move = 1 4.74209e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73033 | 0.73033 | 0.73033 | 0.0 | 72.43 Neigh | 0.14253 | 0.14253 | 0.14253 | 0.0 | 14.14 Comm | 0.041789 | 0.041789 | 0.041789 | 0.0 | 4.14 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.06 Other | | 0.09295 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 138 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 : 725634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725634 -2593.0249 -2593.0249 13112.035 -1493.4097 183.21457 40646.299 -2593.0249 0 725700 -2593.1931 -2593.1931 490.24422 -198.35063 505.49215 1163.5912 -2593.1931 0 725800 -2593.1954 -2593.1954 1.9889378 -10.917137 12.266443 4.6175071 -2593.1954 0 725900 -2593.1954 -2593.1954 13.966412 9.6534677 12.603622 19.642148 -2593.1954 0 726000 -2593.1955 -2593.1955 -4.5792507 3.8052264 -6.982321 -10.560658 -2593.1955 0 726100 -2593.1955 -2593.1955 0.32455293 0.83674018 0.15169709 -0.014778477 -2593.1955 0 726200 -2593.1955 -2593.1955 -0.094564853 0.31832952 0.16907341 -0.77109749 -2593.1955 0 726218 -2593.1955 -2593.1955 0.10285962 0.038134939 0.0049733193 0.26547061 -2593.1955 0 Loop time of 1.85942 on 1 procs for 584 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 = -2593.02494474 -2593.19546028 -2593.19546028 Force two-norm initial, final = 28.6715 0.000193661 Force max component initial, final = 27.2244 0.000177807 Final line search alpha, max atom move = 1 0.000177807 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 63.14 Neigh | 0.43634 | 0.43634 | 0.43634 | 0.0 | 23.47 Comm | 0.093689 | 0.093689 | 0.093689 | 0.0 | 5.04 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.1544 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 201 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 : 726218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726218 -2591.8018 -2591.8018 10989.685 -2018.3646 216.82836 34770.592 -2591.8018 0 726300 -2591.9268 -2591.9268 -648.66589 -802.3821 525.12797 -1668.7435 -2591.9268 0 726400 -2591.928 -2591.928 -102.82899 -199.32675 -90.502865 -18.657338 -2591.928 0 726500 -2591.928 -2591.928 43.390928 59.016551 34.979154 36.177079 -2591.928 0 726600 -2591.928 -2591.928 -11.29783 -13.380049 -19.630722 -0.88271825 -2591.928 0 726700 -2591.928 -2591.928 -5.3227739 -6.2909021 -25.145141 15.467721 -2591.928 0 726800 -2591.928 -2591.928 -0.17196035 -0.26934326 0.34931717 -0.59585496 -2591.928 0 726900 -2591.928 -2591.928 0.092604127 0.18706303 -0.023803967 0.11455332 -2591.928 0 727000 -2591.928 -2591.928 -0.016947524 -0.044015039 0.0082463921 -0.015073924 -2591.928 0 727100 -2591.928 -2591.928 -6.496931e-05 -8.2119554e-05 -6.9054754e-05 -4.3733621e-05 -2591.928 0 727142 -2591.928 -2591.928 -1.8017788e-06 2.8880239e-06 -1.1955362e-05 3.6620018e-06 -2591.928 0 Loop time of 1.89891 on 1 procs for 924 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 = -2591.80180841 -2591.92801849 -2591.92801849 Force two-norm initial, final = 24.5407 1.20168e-08 Force max component initial, final = 23.3009 8.01486e-09 Final line search alpha, max atom move = 1 8.01486e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.394 | 1.394 | 1.394 | 0.0 | 73.41 Neigh | 0.25515 | 0.25515 | 0.25515 | 0.0 | 13.44 Comm | 0.081792 | 0.081792 | 0.081792 | 0.0 | 4.31 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.05 Other | | 0.1667 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 200 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 : 727142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727142 -2590.7914 -2590.7914 9090.0001 -2080.4172 369.95008 28980.467 -2590.7914 0 727200 -2590.8775 -2590.8775 136.74448 536.3144 141.83696 -267.91791 -2590.8775 0 727300 -2590.8799 -2590.8799 -96.319241 -87.734864 -171.18828 -30.034577 -2590.8799 0 727400 -2590.8799 -2590.8799 2.4417699 9.0973457 4.941877 -6.7139129 -2590.8799 0 727500 -2590.8799 -2590.8799 2.2092093 6.6334937 7.5853694 -7.5912352 -2590.8799 0 727600 -2590.8799 -2590.8799 -0.16292047 -0.11355828 -0.37162535 -0.0035777752 -2590.8799 0 727700 -2590.8799 -2590.8799 -0.028830807 0.0095504758 -0.044858283 -0.051184613 -2590.8799 0 727795 -2590.8799 -2590.8799 0.0021397508 -0.0068087811 0.015607617 -0.0023795834 -2590.8799 0 Loop time of 1.33155 on 1 procs for 653 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 = -2590.79137539 -2590.87992529 -2590.87992529 Force two-norm initial, final = 20.4596 1.19926e-05 Force max component initial, final = 19.4294 1.04674e-05 Final line search alpha, max atom move = 1 1.04674e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93291 | 0.93291 | 0.93291 | 0.0 | 70.06 Neigh | 0.20493 | 0.20493 | 0.20493 | 0.0 | 15.39 Comm | 0.050582 | 0.050582 | 0.050582 | 0.0 | 3.80 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.05 Other | | 0.1423 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 188 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 : 727795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727795 -2589.9837 -2589.9837 7266.1675 -1795.8892 297.27144 23297.12 -2589.9837 0 727800 -2590.0197 -2590.0197 -13509.215 -13030.096 -11210.286 -16287.263 -2590.0197 0 727900 -2590.0414 -2590.0414 55.880583 -133.96484 -4.0431296 305.64972 -2590.0414 0 728000 -2590.0416 -2590.0416 -42.829559 -193.09244 263.82076 -199.217 -2590.0416 0 728100 -2590.0416 -2590.0416 5.0718088 39.950358 -35.260936 10.526005 -2590.0416 0 728200 -2590.0416 -2590.0416 -0.68217053 -2.2541804 0.060381476 0.14728735 -2590.0416 0 728300 -2590.0416 -2590.0416 -0.11616917 -0.046424975 -0.084848706 -0.21723383 -2590.0416 0 728400 -2590.0416 -2590.0416 -0.0026273373 -0.0054395834 0.013106928 -0.015549356 -2590.0416 0 728500 -2590.0416 -2590.0416 -8.2510485e-05 -0.0002571949 -0.00023949867 0.00024916211 -2590.0416 0 728584 -2590.0416 -2590.0416 -0.00034593494 -0.00049665295 -0.0002609425 -0.00028020937 -2590.0416 0 Loop time of 1.53526 on 1 procs for 789 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 = -2589.98371764 -2590.04157979 -2590.04157979 Force two-norm initial, final = 16.4434 4.22659e-07 Force max component initial, final = 15.625 3.33213e-07 Final line search alpha, max atom move = 1 3.33213e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 67.74 Neigh | 0.27526 | 0.27526 | 0.27526 | 0.0 | 17.93 Comm | 0.083966 | 0.083966 | 0.083966 | 0.0 | 5.47 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.135 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 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 : 728584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728584 -2589.3696 -2589.3696 5404.1728 -1733.4585 302.36863 17643.608 -2589.3696 0 728600 -2589.3984 -2589.3984 861.62287 2118.9908 1028.0889 -562.21111 -2589.3984 0 728700 -2589.4034 -2589.4034 -33.156092 -32.118552 -11.608729 -55.740996 -2589.4034 0 728800 -2589.4034 -2589.4034 6.2718251 -6.8608171 21.751908 3.9243846 -2589.4034 0 728900 -2589.4034 -2589.4034 -2.1758642 -2.3865621 -2.4404509 -1.7005797 -2589.4034 0 729000 -2589.4034 -2589.4034 -0.039973002 -0.12054441 -0.037289289 0.037914692 -2589.4034 0 729100 -2589.4034 -2589.4034 -0.00071114685 -0.00078921485 -0.0038296785 0.0024854529 -2589.4034 0 729200 -2589.4034 -2589.4034 -1.5987546e-05 -0.00022336394 8.251311e-05 9.2888187e-05 -2589.4034 0 729300 -2589.4034 -2589.4034 -1.4153259e-06 -1.4157484e-06 -1.4930862e-06 -1.3371432e-06 -2589.4034 0 729400 -2589.4034 -2589.4034 2.3266004e-08 2.8219716e-08 6.0277061e-08 -1.8698764e-08 -2589.4034 0 729426 -2589.4034 -2589.4034 2.1236817e-07 3.1954855e-07 1.5208592e-07 1.6547005e-07 -2589.4034 0 Loop time of 1.94033 on 1 procs for 842 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 = -2589.36958188 -2589.40342177 -2589.40342177 Force two-norm initial, final = 12.4751 2.64664e-10 Force max component initial, final = 11.837 2.14441e-10 Final line search alpha, max atom move = 1 2.14441e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4235 | 1.4235 | 1.4235 | 0.0 | 73.36 Neigh | 0.16526 | 0.16526 | 0.16526 | 0.0 | 8.52 Comm | 0.10952 | 0.10952 | 0.10952 | 0.0 | 5.64 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.2409 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 160 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 : 729426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729426 -2588.9403 -2588.9403 3725.3798 -1168.208 20.429953 12323.917 -2588.9403 0 729500 -2588.9569 -2588.9569 -28.172968 -79.897736 13.696608 -18.317776 -2588.9569 0 729600 -2588.9571 -2588.9571 11.864861 27.4719 -13.606368 21.729052 -2588.9571 0 729700 -2588.9571 -2588.9571 -2.7424468 1.004555 -4.5449023 -4.6869931 -2588.9571 0 729800 -2588.9571 -2588.9571 0.38926736 0.45937225 0.61617582 0.092253992 -2588.9571 0 729900 -2588.9571 -2588.9571 -0.60762748 1.5031658 -3.6483493 0.32230101 -2588.9571 0 730000 -2588.9571 -2588.9571 -0.11993811 0.037793601 -0.26510056 -0.13250738 -2588.9571 0 730100 -2588.9571 -2588.9571 -8.584806e-05 -0.00015060232 -8.7465707e-06 -9.8195292e-05 -2588.9571 0 730114 -2588.9571 -2588.9571 -3.0426681e-07 -9.0187075e-07 -2.5523118e-06 2.5413821e-06 -2588.9571 0 Loop time of 1.2849 on 1 procs for 688 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 = -2588.94033949 -2588.95706285 -2588.95706285 Force two-norm initial, final = 8.70621 1.05579e-08 Force max component initial, final = 8.27007 2.30936e-09 Final line search alpha, max atom move = 1 2.30936e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91625 | 0.91625 | 0.91625 | 0.0 | 71.31 Neigh | 0.1983 | 0.1983 | 0.1983 | 0.0 | 15.43 Comm | 0.052098 | 0.052098 | 0.052098 | 0.0 | 4.05 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.06 Other | | 0.1173 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 186 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 : 730114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730114 -2588.689 -2588.689 2189.3176 -650.859 96.098547 7122.7132 -2588.689 0 730200 -2588.6947 -2588.6947 -100.91196 63.362665 -513.53783 147.43929 -2588.6947 0 730300 -2588.6948 -2588.6948 37.840055 108.75881 56.231687 -51.470334 -2588.6948 0 730400 -2588.6948 -2588.6948 -1.8220077 -2.1046321 -2.6697149 -0.69167605 -2588.6948 0 730500 -2588.6948 -2588.6948 -0.53450541 -0.63964903 -0.69140117 -0.27246604 -2588.6948 0 730566 -2588.6948 -2588.6948 0.52972203 0.22763398 0.014773155 1.346759 -2588.6948 0 Loop time of 0.793497 on 1 procs for 452 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 = -2588.68904117 -2588.6948092 -2588.6948092 Force two-norm initial, final = 5.03335 0.000969612 Force max component initial, final = 4.78057 0.000903911 Final line search alpha, max atom move = 1 0.000903911 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57042 | 0.57042 | 0.57042 | 0.0 | 71.89 Neigh | 0.11584 | 0.11584 | 0.11584 | 0.0 | 14.60 Comm | 0.032561 | 0.032561 | 0.032561 | 0.0 | 4.10 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.06 Other | | 0.07411 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730566 -2588.6134 -2588.6134 774.49687 24.746065 126.84603 2171.8985 -2588.6134 0 730600 -2588.614 -2588.614 72.358255 -23.492075 372.32658 -131.75974 -2588.614 0 730700 -2588.614 -2588.614 0.45311713 0.066013637 -2.3297815 3.6231193 -2588.614 0 730800 -2588.614 -2588.614 2.2379898 -0.53838661 -0.52220062 7.7745567 -2588.614 0 730900 -2588.614 -2588.614 0.10946631 0.11678584 0.084622766 0.12699032 -2588.614 0 731000 -2588.614 -2588.614 1.2668296e-05 2.1499974e-05 1.8857271e-05 -2.3523575e-06 -2588.614 0 731017 -2588.614 -2588.614 -2.7520935e-07 -1.446402e-05 1.6365248e-05 -2.7268555e-06 -2588.614 0 Loop time of 0.859403 on 1 procs for 451 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 = -2588.61342558 -2588.61398539 -2588.61398539 Force two-norm initial, final = 1.53357 1.56163e-08 Force max component initial, final = 1.45787 1.09854e-08 Final line search alpha, max atom move = 1 1.09854e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60794 | 0.60794 | 0.60794 | 0.0 | 70.74 Neigh | 0.13215 | 0.13215 | 0.13215 | 0.0 | 15.38 Comm | 0.033283 | 0.033283 | 0.033283 | 0.0 | 3.87 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.05 Other | | 0.08545 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62619 ave 62619 max 62619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62619 Ave neighs/atom = 539.819 Neighbor list builds = 118 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 : 731017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731017 -2588.7128 -2588.7128 -784.13703 251.74697 -91.393472 -2512.7646 -2588.7128 0 731100 -2588.7135 -2588.7135 -25.320375 105.9975 -67.713072 -114.24556 -2588.7135 0 731200 -2588.7135 -2588.7135 -1.8615017 9.2096222 -2.2041096 -12.590018 -2588.7135 0 731300 -2588.7135 -2588.7135 -4.6743975 -3.3767854 -2.4601524 -8.1862546 -2588.7135 0 731338 -2588.7135 -2588.7135 -1.3658942 -1.276476 -0.86641591 -1.9547908 -2588.7135 0 Loop time of 0.570072 on 1 procs for 321 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.71275522 -2588.71353574 -2588.71353574 Force two-norm initial, final = 1.78359 0.00173844 Force max component initial, final = 1.68673 0.00131218 Final line search alpha, max atom move = 1 0.00131218 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40805 | 0.40805 | 0.40805 | 0.0 | 71.58 Neigh | 0.086858 | 0.086858 | 0.086858 | 0.0 | 15.24 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 4.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.06 Other | | 0.05156 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731338 -2588.9866 -2588.9866 -2274.8187 656.75318 -109.63698 -7371.5722 -2588.9866 0 731400 -2588.9928 -2588.9928 -4.819289 7.2113428 9.7753973 -31.444607 -2588.9928 0 731500 -2588.993 -2588.993 40.503651 131.42511 -32.793618 22.879456 -2588.993 0 731600 -2588.993 -2588.993 -10.766472 -3.7083925 -7.8917823 -20.699241 -2588.993 0 731700 -2588.993 -2588.993 1.9216208 3.5501966 -1.370267 3.5849327 -2588.993 0 731800 -2588.993 -2588.993 0.11594015 0.17726935 0.1045435 0.066007617 -2588.993 0 731900 -2588.993 -2588.993 0.0035502129 0.016315558 -0.012471375 0.0068064563 -2588.993 0 732000 -2588.993 -2588.993 0.0011903337 0.0011441794 -0.00024884931 0.0026756711 -2588.993 0 Loop time of 1.14902 on 1 procs for 662 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 = -2588.98657671 -2588.99297413 -2588.99297413 Force two-norm initial, final = 5.20265 2.6323e-06 Force max component initial, final = 4.9481 1.79601e-06 Final line search alpha, max atom move = 1 1.79601e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83934 | 0.83934 | 0.83934 | 0.0 | 73.05 Neigh | 0.16007 | 0.16007 | 0.16007 | 0.0 | 13.93 Comm | 0.045093 | 0.045093 | 0.045093 | 0.0 | 3.92 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.06 Other | | 0.1037 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 138 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 : 732000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732000 -2589.4395 -2589.4395 -3684.2635 1037.5693 -91.537056 -11998.823 -2589.4395 0 732100 -2589.4567 -2589.4567 -17.871063 59.913086 -54.960812 -58.565463 -2589.4567 0 732200 -2589.4568 -2589.4568 6.3890907 11.4474 6.6802699 1.0396025 -2589.4568 0 732300 -2589.4568 -2589.4568 1.0094535 -3.0206356 -0.46723359 6.5162298 -2589.4568 0 732400 -2589.4568 -2589.4568 -1.9877342 -2.1606231 -1.4002574 -2.402322 -2589.4568 0 732500 -2589.4568 -2589.4568 -0.0053276188 0.0082552823 0.032760677 -0.056998816 -2589.4568 0 732600 -2589.4568 -2589.4568 -0.00019832754 0.0011913583 0.0029728784 -0.0047592193 -2589.4568 0 732700 -2589.4568 -2589.4568 0.00020007994 0.00023791964 0.00035848449 3.8356809e-06 -2589.4568 0 732774 -2589.4568 -2589.4568 -6.1166996e-07 -5.8151383e-07 -5.0185962e-07 -7.5163643e-07 -2589.4568 0 Loop time of 1.48457 on 1 procs for 774 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 = -2589.43948748 -2589.45678386 -2589.45678386 Force two-norm initial, final = 8.46752 1.31191e-09 Force max component initial, final = 8.05321 5.04472e-10 Final line search alpha, max atom move = 1 5.04472e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 78.05 Neigh | 0.14296 | 0.14296 | 0.14296 | 0.0 | 9.63 Comm | 0.052768 | 0.052768 | 0.052768 | 0.0 | 3.55 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.05 Other | | 0.1291 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 130 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 : 732774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732774 -2590.0786 -2590.0786 -5154.1162 1361.3097 -255.80284 -16567.855 -2590.0786 0 732800 -2590.1091 -2590.1091 -1371.859 -244.78821 -641.57757 -3229.2111 -2590.1091 0 732900 -2590.1122 -2590.1122 111.84673 -15.049892 -41.948108 392.5382 -2590.1122 0 733000 -2590.1122 -2590.1122 -2.2431372 -5.2710981 -21.908588 20.450275 -2590.1122 0 733100 -2590.1122 -2590.1122 -2.0984674 4.8763255 -7.7035708 -3.4681569 -2590.1122 0 733200 -2590.1122 -2590.1122 -0.081997422 -0.08761625 -0.044768279 -0.11360774 -2590.1122 0 733300 -2590.1122 -2590.1122 -0.00095361651 -0.012110488 0.013443954 -0.0041943152 -2590.1122 0 733400 -2590.1122 -2590.1122 -0.00019432397 -0.00036571269 -0.0011700065 0.00095274732 -2590.1122 0 733500 -2590.1122 -2590.1122 -1.6862191e-06 5.5693514e-06 3.0585853e-06 -1.3686594e-05 -2590.1122 0 733548 -2590.1122 -2590.1122 3.0764365e-08 4.1555604e-06 -1.6353781e-06 -2.4278892e-06 -2590.1122 0 Loop time of 1.38592 on 1 procs for 774 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 = -2590.07858575 -2590.11224986 -2590.11224986 Force two-norm initial, final = 11.6915 3.45629e-09 Force max component initial, final = 11.1178 2.78782e-09 Final line search alpha, max atom move = 1 2.78782e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 73.38 Neigh | 0.18995 | 0.18995 | 0.18995 | 0.0 | 13.71 Comm | 0.054699 | 0.054699 | 0.054699 | 0.0 | 3.95 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1233 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 174 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 : 733548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733548 -2590.9132 -2590.9132 -6502.4652 1645.1246 -229.73618 -20922.784 -2590.9132 0 733600 -2590.9665 -2590.9665 -1938.7487 -2157.9935 -1844.5269 -1813.7256 -2590.9665 0 733700 -2590.9684 -2590.9684 -25.554483 6.556536 -77.347259 -5.8727258 -2590.9684 0 733800 -2590.9685 -2590.9685 -5.5794283 -5.901332 -6.682248 -4.1547049 -2590.9685 0 733900 -2590.9685 -2590.9685 6.6168235 -2.7697681 11.257663 11.362576 -2590.9685 0 734000 -2590.9685 -2590.9685 -3.2556032 -3.2966899 -0.9355047 -5.5346148 -2590.9685 0 734100 -2590.9685 -2590.9685 -0.46877915 -1.0312057 0.6644637 -1.0395954 -2590.9685 0 734198 -2590.9685 -2590.9685 -0.16291693 -0.21740614 -0.265265 -0.0060796467 -2590.9685 0 Loop time of 1.26957 on 1 procs for 650 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 = -2590.91316071 -2590.96845738 -2590.96845738 Force two-norm initial, final = 14.7721 0.000330555 Force max component initial, final = 14.0366 0.00017791 Final line search alpha, max atom move = 1 0.00017791 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87551 | 0.87551 | 0.87551 | 0.0 | 68.96 Neigh | 0.22605 | 0.22605 | 0.22605 | 0.0 | 17.81 Comm | 0.061141 | 0.061141 | 0.061141 | 0.0 | 4.82 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.05 Other | | 0.1061 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 188 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 : 734198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734198 -2591.9524 -2591.9524 -8071.4177 1598.6562 -347.25128 -25465.658 -2591.9524 0 734200 -2591.9578 -2591.9578 -4898.4901 -7598.4062 -7189.3148 92.250594 -2591.9578 0 734300 -2592.035 -2592.035 67.980956 -153.6687 51.158069 306.4535 -2592.035 0 734400 -2592.0355 -2592.0355 -5.1588647 -40.711168 64.453403 -39.218829 -2592.0355 0 734500 -2592.0355 -2592.0355 -20.89655 -16.12098 -0.73821674 -45.830453 -2592.0355 0 734600 -2592.0355 -2592.0355 0.35399824 0.49074369 0.58382095 -0.012569924 -2592.0355 0 734700 -2592.0355 -2592.0355 -0.77682343 -1.2858896 -0.73901882 -0.30556192 -2592.0355 0 734800 -2592.0355 -2592.0355 -0.18594828 0.098110377 0.073091254 -0.72904647 -2592.0355 0 734900 -2592.0355 -2592.0355 -0.028918054 -0.043455796 -0.033483127 -0.0098152386 -2592.0355 0 735000 -2592.0355 -2592.0355 2.8222164e-05 8.7625365e-05 -0.00027348318 0.00027052431 -2592.0355 0 735100 -2592.0355 -2592.0355 -1.8001122e-06 4.8547101e-05 4.7032739e-06 -5.8650712e-05 -2592.0355 0 735169 -2592.0355 -2592.0355 -2.5447273e-07 8.6017348e-08 -2.4790502e-07 -6.0153053e-07 -2592.0355 0 Loop time of 2.01011 on 1 procs for 971 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 = -2591.95241094 -2592.03546578 -2592.03546578 Force two-norm initial, final = 17.9592 5.10025e-10 Force max component initial, final = 17.0789 4.03425e-10 Final line search alpha, max atom move = 1 4.03425e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4909 | 1.4909 | 1.4909 | 0.0 | 74.17 Neigh | 0.2123 | 0.2123 | 0.2123 | 0.0 | 10.56 Comm | 0.093008 | 0.093008 | 0.093008 | 0.0 | 4.63 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.05 Other | | 0.2126 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 166 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 : 735169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735169 -2593.206 -2593.206 -9474.4245 1578.3649 -293.84651 -29707.792 -2593.206 0 735200 -2593.314 -2593.314 -457.44734 -553.34011 -577.00497 -241.99695 -2593.314 0 735300 -2593.3217 -2593.3217 -77.98071 -433.63861 80.840561 118.85592 -2593.3217 0 735400 -2593.3218 -2593.3218 4.7699267 -34.302948 36.305584 12.307144 -2593.3218 0 735500 -2593.3218 -2593.3218 -3.6566674 -2.1918245 -8.4191977 -0.35898006 -2593.3218 0 735600 -2593.3218 -2593.3218 -0.49529401 -0.68956268 -1.0684435 0.27212416 -2593.3218 0 735700 -2593.3218 -2593.3218 0.03641513 0.48636174 -0.39310003 0.015983679 -2593.3218 0 735800 -2593.3218 -2593.3218 0.00064708782 -8.8106866e-06 0.00040723006 0.0015428441 -2593.3218 0 735900 -2593.3218 -2593.3218 -1.1963285e-05 -0.00083578065 0.0013694628 -0.00056957195 -2593.3218 0 735941 -2593.3218 -2593.3218 3.4383384e-06 -1.5641266e-06 -4.1037662e-06 1.5982908e-05 -2593.3218 0 Loop time of 1.43752 on 1 procs for 772 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 = -2593.20602067 -2593.32177844 -2593.32177844 Force two-norm initial, final = 20.9501 1.11362e-08 Force max component initial, final = 19.9162 1.07151e-08 Final line search alpha, max atom move = 1 1.07151e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 72.81 Neigh | 0.20125 | 0.20125 | 0.20125 | 0.0 | 14.00 Comm | 0.057199 | 0.057199 | 0.057199 | 0.0 | 3.98 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.1314 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 182 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 : 735941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735941 -2594.6797 -2594.6797 -10868.365 1312.7197 -235.77127 -33682.045 -2594.6797 0 736000 -2594.8278 -2594.8278 -2833.393 -3543.5107 -1074.6097 -3882.0587 -2594.8278 0 736100 -2594.8321 -2594.8321 -1.8683424 -4.9769501 -19.480795 18.852718 -2594.8321 0 736200 -2594.8321 -2594.8321 -10.737673 -5.7930543 1.3573052 -27.77727 -2594.8321 0 736300 -2594.8321 -2594.8321 -2.8051437 0.22202232 -2.0588426 -6.5786109 -2594.8321 0 736400 -2594.8321 -2594.8321 2.038869 5.7385691 0.78669997 -0.40866215 -2594.8321 0 736500 -2594.8321 -2594.8321 -2.1066223 -2.4506236 -2.2833495 -1.5858938 -2594.8321 0 736600 -2594.8321 -2594.8321 0.35360261 0.54798505 0.29763769 0.21518509 -2594.8321 0 736700 -2594.8321 -2594.8321 0.21600431 0.17354831 0.36887142 0.10559318 -2594.8321 0 736800 -2594.8321 -2594.8321 -0.0057720985 -0.0068119889 -0.0092040646 -0.0013002421 -2594.8321 0 736900 -2594.8321 -2594.8321 -0.00034445208 -0.00029400177 -0.00025631446 -0.00048304002 -2594.8321 0 737000 -2594.8321 -2594.8321 1.9700083e-07 -2.6347273e-06 6.8833615e-06 -3.6576317e-06 -2594.8321 0 737038 -2594.8321 -2594.8321 -1.2142831e-05 -2.5890387e-05 1.2721124e-07 -1.0665316e-05 -2594.8321 0 Loop time of 2.69513 on 1 procs for 1097 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 = -2594.67974704 -2594.83213647 -2594.83213647 Force two-norm initial, final = 23.7531 1.90121e-08 Force max component initial, final = 22.5703 1.7339e-08 Final line search alpha, max atom move = 1 1.7339e-08 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8785 | 1.8785 | 1.8785 | 0.0 | 69.70 Neigh | 0.44151 | 0.44151 | 0.44151 | 0.0 | 16.38 Comm | 0.12785 | 0.12785 | 0.12785 | 0.0 | 4.74 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.04 Other | | 0.2458 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 230 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 : 737038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737038 -2596.3718 -2596.3718 -12127.084 876.63069 20.622388 -37278.504 -2596.3718 0 737100 -2596.5568 -2596.5568 210.86448 -8.6730907 -80.47317 721.73969 -2596.5568 0 737200 -2596.5615 -2596.5615 55.757187 281.70839 55.416203 -169.85304 -2596.5615 0 737300 -2596.5616 -2596.5616 17.216901 37.779277 15.66368 -1.7922529 -2596.5616 0 737400 -2596.5617 -2596.5617 -20.496971 -23.486675 -22.421217 -15.583021 -2596.5617 0 737500 -2596.5617 -2596.5617 0.67601648 0.24552037 0.17597044 1.6065586 -2596.5617 0 737600 -2596.5617 -2596.5617 0.24764228 -1.8027945 0.33160268 2.2141187 -2596.5617 0 737661 -2596.5617 -2596.5617 0.020635651 -0.03174382 0.099060791 -0.0054100185 -2596.5617 0 Loop time of 1.69001 on 1 procs for 623 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 = -2596.37178003 -2596.56167046 -2596.56167046 Force two-norm initial, final = 26.2878 8.92489e-05 Force max component initial, final = 24.9674 6.63132e-05 Final line search alpha, max atom move = 1 6.63132e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 63.70 Neigh | 0.37527 | 0.37527 | 0.37527 | 0.0 | 22.21 Comm | 0.059711 | 0.059711 | 0.059711 | 0.0 | 3.53 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.04 Other | | 0.1776 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 228 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 : 737661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737661 -2598.2551 -2598.2551 -13291.48 -98.432623 84.192545 -39860.201 -2598.2551 0 737700 -2598.4652 -2598.4652 -746.84492 -519.09456 -2376.9629 655.52265 -2598.4652 0 737800 -2598.4775 -2598.4775 -38.464145 145.20151 12.273645 -272.86759 -2598.4775 0 737900 -2598.4781 -2598.4781 12.799727 -49.97001 43.967091 44.402101 -2598.4781 0 738000 -2598.4782 -2598.4782 3.2384456 -0.44400785 5.3940235 4.765321 -2598.4782 0 738100 -2598.4782 -2598.4782 -1.9715543 -6.0854747 0.098553982 0.072257757 -2598.4782 0 738200 -2598.4782 -2598.4782 0.0063365539 0.052536421 0.010769609 -0.044296369 -2598.4782 0 738228 -2598.4782 -2598.4782 0.0050741049 -0.0034668014 0.015590641 0.003098475 -2598.4782 0 Loop time of 1.41353 on 1 procs for 567 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 = -2598.25512261 -2598.47816319 -2598.47816319 Force two-norm initial, final = 28.1282 1.41291e-05 Force max component initial, final = 26.6816 1.04305e-05 Final line search alpha, max atom move = 1 1.04305e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94451 | 0.94451 | 0.94451 | 0.0 | 66.82 Neigh | 0.29084 | 0.29084 | 0.29084 | 0.0 | 20.58 Comm | 0.056057 | 0.056057 | 0.056057 | 0.0 | 3.97 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.1212 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 211 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 : 738228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738228 -2600.2699 -2600.2699 -13778.087 -1302.2731 738.07767 -40770.064 -2600.2699 0 738300 -2600.5029 -2600.5029 2702.2847 2998.2543 1423.5203 3685.0794 -2600.5029 0 738400 -2600.5086 -2600.5086 -19.42513 -12.581659 -56.288403 10.59467 -2600.5086 0 738500 -2600.5087 -2600.5087 19.426511 54.007173 30.358344 -26.085984 -2600.5087 0 738600 -2600.5087 -2600.5087 -13.6224 -28.594549 10.969311 -23.241962 -2600.5087 0 738700 -2600.5087 -2600.5087 2.6766364 2.6340532 6.1924651 -0.79660894 -2600.5087 0 738800 -2600.5087 -2600.5087 0.12889401 0.35264357 0.6281859 -0.59414744 -2600.5087 0 738900 -2600.5087 -2600.5087 0.46393755 0.15880861 0.30487977 0.92812428 -2600.5087 0 739000 -2600.5087 -2600.5087 0.00051363858 0.0045470988 0.017558903 -0.020565086 -2600.5087 0 739100 -2600.5087 -2600.5087 -0.010694364 -0.011845891 -0.010053504 -0.010183698 -2600.5087 0 739200 -2600.5087 -2600.5087 -2.3260856e-06 -1.9354479e-06 -2.5386731e-06 -2.5041358e-06 -2600.5087 0 739211 -2600.5087 -2600.5087 -1.0419905e-05 -1.2431012e-05 -7.9224743e-06 -1.0906229e-05 -2600.5087 0 Loop time of 2.45817 on 1 procs for 983 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 = -2600.26991781 -2600.50866988 -2600.50866988 Force two-norm initial, final = 28.8267 1.36724e-08 Force max component initial, final = 27.2743 8.31015e-09 Final line search alpha, max atom move = 1 8.31015e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7455 | 1.7455 | 1.7455 | 0.0 | 71.01 Neigh | 0.3467 | 0.3467 | 0.3467 | 0.0 | 14.10 Comm | 0.099349 | 0.099349 | 0.099349 | 0.0 | 4.04 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.05 Other | | 0.265 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 187 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 : 739211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739211 -2602.2926 -2602.2926 -13611.324 -3004.8879 1551.1521 -39380.236 -2602.2926 0 739300 -2602.5174 -2602.5174 -113.28487 -341.8055 153.96109 -152.01021 -2602.5174 0 739400 -2602.5192 -2602.5192 73.886775 164.13559 73.571977 -16.04724 -2602.5192 0 739500 -2602.5192 -2602.5192 10.965717 -1.801644 72.166954 -37.468159 -2602.5192 0 739600 -2602.5193 -2602.5193 -3.8728846 -8.5181491 -6.7168532 3.6163486 -2602.5193 0 739700 -2602.5193 -2602.5193 -0.30303306 -0.19397923 -0.53321842 -0.18190153 -2602.5193 0 739800 -2602.5193 -2602.5193 0.027319192 -0.0056090272 -0.0051957846 0.092762388 -2602.5193 0 739900 -2602.5193 -2602.5193 -0.0050581062 0.0089182178 0.0018235519 -0.025916088 -2602.5193 0 740000 -2602.5193 -2602.5193 -5.5360296e-08 -8.2790776e-07 1.1076395e-06 -4.4581264e-07 -2602.5193 0 740020 -2602.5193 -2602.5193 9.4956073e-08 -4.1367235e-07 8.1429314e-07 -1.1575257e-07 -2602.5193 0 Loop time of 2.18651 on 1 procs for 809 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 = -2602.29260318 -2602.51925554 -2602.51925554 Force two-norm initial, final = 27.9501 1.40825e-09 Force max component initial, final = 26.3289 5.44122e-10 Final line search alpha, max atom move = 1 5.44122e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5872 | 1.5872 | 1.5872 | 0.0 | 72.59 Neigh | 0.27744 | 0.27744 | 0.27744 | 0.0 | 12.69 Comm | 0.085766 | 0.085766 | 0.085766 | 0.0 | 3.92 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.2349 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 215 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 : 740020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740020 -2604.1303 -2604.1303 -12168.601 -4909.6368 3029.6712 -34625.837 -2604.1303 0 740100 -2604.3009 -2604.3009 -1539.6972 -936.57741 -1147.8869 -2534.6273 -2604.3009 0 740200 -2604.305 -2604.305 11.352752 11.398717 11.31049 11.349049 -2604.305 0 740300 -2604.305 -2604.305 15.63061 -103.24277 149.63176 0.50284266 -2604.305 0 740400 -2604.305 -2604.305 -14.774355 -71.951581 0.80173717 26.82678 -2604.305 0 740500 -2604.305 -2604.305 -2.8725947 -0.502668 -3.926502 -4.1886141 -2604.305 0 740600 -2604.305 -2604.305 -0.25826872 0.6519875 -1.6705672 0.24377352 -2604.305 0 740700 -2604.305 -2604.305 -0.78306895 -4.0665419 6.7829906 -5.0656555 -2604.305 0 740800 -2604.305 -2604.305 0.19931621 -0.0062134837 -0.13913981 0.74330192 -2604.305 0 740812 -2604.305 -2604.305 0.10588962 0.35948564 -0.021027135 -0.020789642 -2604.305 0 Loop time of 1.73327 on 1 procs for 792 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.13028694 -2604.30501788 -2604.30501788 Force two-norm initial, final = 24.8155 0.00032367 Force max component initial, final = 23.1371 0.000240082 Final line search alpha, max atom move = 1 0.000240082 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 66.67 Neigh | 0.36895 | 0.36895 | 0.36895 | 0.0 | 21.29 Comm | 0.066767 | 0.066767 | 0.066767 | 0.0 | 3.85 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.05 Other | | 0.1409 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 278 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 : 740812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740812 -2605.5242 -2605.5242 -8948.7331 -6667.3374 4992.401 -25171.263 -2605.5242 0 740900 -2605.6167 -2605.6167 166.22294 -850.63238 2700.193 -1350.8918 -2605.6167 0 741000 -2605.6173 -2605.6173 -23.271815 -40.883457 -14.843632 -14.088356 -2605.6173 0 741100 -2605.6173 -2605.6173 -3.7274319 -8.1828389 -1.484517 -1.5149397 -2605.6173 0 741200 -2605.6173 -2605.6173 0.38464632 -4.0741313 -3.0204281 8.2484984 -2605.6173 0 741300 -2605.6173 -2605.6173 -2.7659715 -0.5540581 -0.83743963 -6.9064167 -2605.6173 0 741400 -2605.6173 -2605.6173 0.18209726 0.26875789 -0.39301745 0.67055136 -2605.6173 0 741500 -2605.6173 -2605.6173 0.071969936 -0.13362578 -0.016400269 0.36593586 -2605.6173 0 741596 -2605.6173 -2605.6173 -0.014574245 -0.016955423 -0.01197083 -0.014796482 -2605.6173 0 Loop time of 1.41317 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.5241592 -2605.61733441 -2605.61733441 Force two-norm initial, final = 18.7098 2.25412e-05 Force max component initial, final = 16.8115 1.13209e-05 Final line search alpha, max atom move = 1 1.13209e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 72.39 Neigh | 0.20256 | 0.20256 | 0.20256 | 0.0 | 14.33 Comm | 0.056782 | 0.056782 | 0.056782 | 0.0 | 4.02 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.06 Other | | 0.1297 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 186 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 : 741596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741596 -2606.2442 -2606.2442 -5048.5534 -8609.9643 6864.5151 -13400.211 -2606.2442 0 741600 -2606.2583 -2606.2583 1062.0203 2440.2948 9358.4704 -8612.7042 -2606.2583 0 741700 -2606.2683 -2606.2683 -55.911879 -273.83125 -228.70655 334.80216 -2606.2683 0 741800 -2606.2684 -2606.2684 20.892886 -34.128978 56.864991 39.942647 -2606.2684 0 741900 -2606.2684 -2606.2684 0.53131284 -0.0016344346 0.48046318 1.1151098 -2606.2684 0 742000 -2606.2684 -2606.2684 0.45258027 1.9221095 -1.3325245 0.76815586 -2606.2684 0 742061 -2606.2684 -2606.2684 -0.62632875 -0.86457675 -0.44168689 -0.57272261 -2606.2684 0 Loop time of 0.843803 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.24419364 -2606.268384 -2606.268384 Force two-norm initial, final = 11.9794 0.000765465 Force max component initial, final = 8.94685 0.000577234 Final line search alpha, max atom move = 1 0.000577234 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59618 | 0.59618 | 0.59618 | 0.0 | 70.65 Neigh | 0.13804 | 0.13804 | 0.13804 | 0.0 | 16.36 Comm | 0.034197 | 0.034197 | 0.034197 | 0.0 | 4.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.06 Other | | 0.07479 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 130 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 : 742061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742061 -2606.2281 -2606.2281 213.82792 -8899.9086 8497.4896 1043.9028 -2606.2281 0 742100 -2606.2295 -2606.2295 12.316904 1.2885753 13.392079 22.270059 -2606.2295 0 742200 -2606.2295 -2606.2295 -4.3282063 -20.486991 11.959332 -4.4569602 -2606.2295 0 742300 -2606.2295 -2606.2295 -0.77418933 -0.13471313 0.59070053 -2.7785554 -2606.2295 0 742400 -2606.2295 -2606.2295 0.76601052 0.61380376 0.38474519 1.2994826 -2606.2295 0 742500 -2606.2295 -2606.2295 0.013611261 0.01140774 0.00077510829 0.028650934 -2606.2295 0 742600 -2606.2295 -2606.2295 0.0019475731 0.0021008201 0.0036744447 6.7454616e-05 -2606.2295 0 742682 -2606.2295 -2606.2295 -1.1555296e-05 -2.457956e-05 6.8846828e-05 -7.8933157e-05 -2606.2295 0 Loop time of 1.09351 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.22812258 -2606.2295256 -2606.2295256 Force two-norm initial, final = 8.24763 1.46065e-07 Force max component initial, final = 5.94113 5.26912e-08 Final line search alpha, max atom move = 1 5.26912e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83772 | 0.83772 | 0.83772 | 0.0 | 76.61 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 9.45 Comm | 0.042935 | 0.042935 | 0.042935 | 0.0 | 3.93 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.1087 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 96 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 : 742682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742682 -2605.6245 -2605.6245 4385.129 -8596.1762 9280.9894 12470.574 -2605.6245 0 742700 -2605.6432 -2605.6432 -1810.0533 -3179.1386 -1714.5149 -536.50645 -2605.6432 0 742800 -2605.6458 -2605.6458 217.04823 141.48037 39.58714 470.07717 -2605.6458 0 742900 -2605.6459 -2605.6459 -3.5794627 -26.31129 3.6849234 11.887978 -2605.6459 0 743000 -2605.6459 -2605.6459 0.72994408 5.473594 -2.9314496 -0.3523121 -2605.6459 0 743100 -2605.6459 -2605.6459 -0.36329018 -0.90431 0.20188381 -0.38744435 -2605.6459 0 743200 -2605.6459 -2605.6459 0.40411493 0.4881608 0.47531223 0.24887174 -2605.6459 0 743300 -2605.6459 -2605.6459 -0.0079130189 -0.15254458 0.12951954 -0.00071402236 -2605.6459 0 743400 -2605.6459 -2605.6459 0.0014210906 0.029138674 -0.064594335 0.039718933 -2605.6459 0 743454 -2605.6459 -2605.6459 -0.0077199699 -0.0051073781 -0.0066443188 -0.011408213 -2605.6459 0 Loop time of 2.32848 on 1 procs for 772 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 = -2605.62454748 -2605.64593459 -2605.64593459 Force two-norm initial, final = 12.2364 1.36182e-05 Force max component initial, final = 8.32479 7.61523e-06 Final line search alpha, max atom move = 1 7.61523e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6066 | 1.6066 | 1.6066 | 0.0 | 69.00 Neigh | 0.45655 | 0.45655 | 0.45655 | 0.0 | 19.61 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 4.54 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.04 Other | | 0.1585 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 743454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743454 -2604.6959 -2604.6959 7078.0784 -7662.076 9237.5847 19658.727 -2604.6959 0 743500 -2604.7422 -2604.7422 -1211.3861 -1748.1606 -2094.1349 208.13736 -2604.7422 0 743600 -2604.7446 -2604.7446 43.23875 66.868681 27.369516 35.478053 -2604.7446 0 743700 -2604.7447 -2604.7447 -12.889125 -33.23768 0.34307135 -5.7727677 -2604.7447 0 743800 -2604.7448 -2604.7448 0.9888537 -2.01927 -0.72570082 5.7115319 -2604.7448 0 743900 -2604.7448 -2604.7448 0.036368345 0.034964427 -0.016932364 0.091072973 -2604.7448 0 743908 -2604.7448 -2604.7448 0.049335251 -0.044694411 -0.12336403 0.3160642 -2604.7448 0 Loop time of 1.09604 on 1 procs for 454 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 = -2604.69586359 -2604.74475406 -2604.74475406 Force two-norm initial, final = 16.0827 0.000233556 Force max component initial, final = 13.1251 0.000211007 Final line search alpha, max atom move = 1 0.000211007 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76053 | 0.76053 | 0.76053 | 0.0 | 69.39 Neigh | 0.19114 | 0.19114 | 0.19114 | 0.0 | 17.44 Comm | 0.055554 | 0.055554 | 0.055554 | 0.0 | 5.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.05 Other | | 0.0881 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 146 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743908 -2603.6763 -2603.6763 7978.2324 -6558.6449 8316.5673 22176.775 -2603.6763 0 744000 -2603.737 -2603.737 14.088156 197.74408 187.47855 -342.95815 -2603.737 0 744100 -2603.7372 -2603.7372 -1.4925304 -227.03062 110.80023 111.7528 -2603.7372 0 744200 -2603.7372 -2603.7372 -21.057396 -12.110518 -35.237895 -15.823776 -2603.7372 0 744300 -2603.7372 -2603.7372 -4.9580977 -11.876336 -0.58378803 -2.414169 -2603.7372 0 744400 -2603.7372 -2603.7372 4.3782751 7.8343655 1.8885318 3.4119279 -2603.7372 0 744500 -2603.7372 -2603.7372 -0.41739243 -1.8456465 -0.066170179 0.65963937 -2603.7372 0 744600 -2603.7372 -2603.7372 -0.28743044 0.40551995 -0.12604067 -1.1417706 -2603.7372 0 744700 -2603.7372 -2603.7372 -0.030742687 -0.16236688 -0.2177913 0.28793011 -2603.7372 0 744800 -2603.7372 -2603.7372 0.00262446 0.00040306893 -7.3798308e-05 0.0075441093 -2603.7372 0 744878 -2603.7372 -2603.7372 0.00016343151 -0.00059089793 -0.00096337593 0.0020445684 -2603.7372 0 Loop time of 1.85965 on 1 procs for 970 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 = -2603.67629857 -2603.73724944 -2603.73724944 Force two-norm initial, final = 17.246 1.58812e-06 Force max component initial, final = 14.8097 1.36529e-06 Final line search alpha, max atom move = 1 1.36529e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.378 | 1.378 | 1.378 | 0.0 | 74.10 Neigh | 0.2219 | 0.2219 | 0.2219 | 0.0 | 11.93 Comm | 0.075734 | 0.075734 | 0.075734 | 0.0 | 4.07 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.06 Other | | 0.1826 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 190 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 : 744878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744878 -2602.7162 -2602.7162 7678.0836 -5361.5027 6985.0545 21410.699 -2602.7162 0 744900 -2602.7657 -2602.7657 -1160.2865 -4154.0331 1668.3106 -995.13691 -2602.7657 0 745000 -2602.7722 -2602.7722 30.057067 50.046204 141.88736 -101.76237 -2602.7722 0 745100 -2602.7723 -2602.7723 21.920584 2.4962241 20.075416 43.190113 -2602.7723 0 745200 -2602.7723 -2602.7723 28.160087 23.732637 52.325332 8.4222915 -2602.7723 0 745300 -2602.7723 -2602.7723 0.37748374 1.4506431 1.5528121 -1.871004 -2602.7723 0 745400 -2602.7723 -2602.7723 0.31629359 0.88673422 0.42984047 -0.36769392 -2602.7723 0 745500 -2602.7723 -2602.7723 3.1035689 2.2479156 3.9401113 3.1226797 -2602.7723 0 745600 -2602.7723 -2602.7723 -0.0041918542 -0.0023301187 -0.0036320985 -0.0066133454 -2602.7723 0 745641 -2602.7723 -2602.7723 0.0011034019 0.01210943 0.011176642 -0.019975867 -2602.7723 0 Loop time of 1.56345 on 1 procs for 763 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 = -2602.71618001 -2602.77227232 -2602.77227232 Force two-norm initial, final = 16.2763 1.74217e-05 Force max component initial, final = 14.302 1.33429e-05 Final line search alpha, max atom move = 1 1.33429e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 72.78 Neigh | 0.19478 | 0.19478 | 0.19478 | 0.0 | 12.46 Comm | 0.061988 | 0.061988 | 0.061988 | 0.0 | 3.96 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.05 Other | | 0.1678 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745641 -2601.8983 -2601.8983 6587.3498 -4255.3187 5587.8548 18429.513 -2601.8983 0 745700 -2601.9384 -2601.9384 -270.50811 846.41565 -540.69168 -1117.2483 -2601.9384 0 745800 -2601.9399 -2601.9399 -53.567209 -68.869683 44.883152 -136.7151 -2601.9399 0 745900 -2601.9399 -2601.9399 4.4022509 -56.422391 36.945119 32.684024 -2601.9399 0 746000 -2601.9399 -2601.9399 -6.1483766 1.1615766 -4.6041633 -15.002543 -2601.9399 0 746100 -2601.9399 -2601.9399 10.639335 6.3018434 14.364318 11.251845 -2601.9399 0 746171 -2601.9399 -2601.9399 0.17637556 0.43472269 -0.031265375 0.12566937 -2601.9399 0 Loop time of 1.76763 on 1 procs for 530 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 = -2601.89834473 -2601.9399156 -2601.9399156 Force two-norm initial, final = 13.8797 0.000327343 Force max component initial, final = 12.3138 0.000290552 Final line search alpha, max atom move = 1 0.000290552 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2078 | 1.2078 | 1.2078 | 0.0 | 68.33 Neigh | 0.31502 | 0.31502 | 0.31502 | 0.0 | 17.82 Comm | 0.085448 | 0.085448 | 0.085448 | 0.0 | 4.83 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.03 Other | | 0.1587 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 172 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 : 746171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746171 -2601.2677 -2601.2677 5247.9033 -2921.4868 4241.8339 14423.363 -2601.2677 0 746200 -2601.2909 -2601.2909 199.75952 659.50742 -864.53233 804.30348 -2601.2909 0 746300 -2601.293 -2601.293 -49.777295 -12.589993 -16.504315 -120.23758 -2601.293 0 746400 -2601.2931 -2601.2931 -3.5546129 7.9952121 -9.1906813 -9.4683695 -2601.2931 0 746500 -2601.2931 -2601.2931 -7.1560125 -3.3100824 -8.340767 -9.8171881 -2601.2931 0 746600 -2601.2931 -2601.2931 -2.243695 -5.6016213 0.57793226 -1.707396 -2601.2931 0 746700 -2601.2931 -2601.2931 -0.39874196 0.071946988 -0.6428308 -0.62534207 -2601.2931 0 746800 -2601.2931 -2601.2931 -0.27533936 -0.22393838 -0.22874159 -0.37333811 -2601.2931 0 746900 -2601.2931 -2601.2931 -0.04146436 0.12820024 -0.20607846 -0.046514859 -2601.2931 0 746967 -2601.2931 -2601.2931 0.0011656417 -0.0083834518 0.0048835289 0.0069968479 -2601.2931 0 Loop time of 1.41597 on 1 procs for 796 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 = -2601.26770512 -2601.29305487 -2601.29305487 Force two-norm initial, final = 10.7783 1.15175e-05 Force max component initial, final = 9.63929 5.60405e-06 Final line search alpha, max atom move = 1 5.60405e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 72.46 Neigh | 0.19833 | 0.19833 | 0.19833 | 0.0 | 14.01 Comm | 0.058632 | 0.058632 | 0.058632 | 0.0 | 4.14 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.1319 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 185 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 : 746967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746967 -2600.8454 -2600.8454 3364.935 -2221.9567 2691.5178 9625.2439 -2600.8454 0 747000 -2600.856 -2600.856 -11.495785 65.170278 143.99737 -243.655 -2600.856 0 747100 -2600.8568 -2600.8568 27.084756 21.908742 27.7331 31.612425 -2600.8568 0 747200 -2600.8569 -2600.8569 9.1150209 0.61276573 16.653685 10.078612 -2600.8569 0 747300 -2600.8569 -2600.8569 0.17783549 -0.0047324495 -0.027824453 0.56606338 -2600.8569 0 747400 -2600.8569 -2600.8569 0.19359733 0.52016495 0.43637502 -0.37574799 -2600.8569 0 747500 -2600.8569 -2600.8569 -0.001172877 -0.001118707 -0.0010920043 -0.0013079196 -2600.8569 0 747600 -2600.8569 -2600.8569 -2.4801762e-06 -8.2807518e-06 -2.8241238e-06 3.6643469e-06 -2600.8569 0 747699 -2600.8569 -2600.8569 -6.3318446e-08 1.9442309e-07 -7.4789888e-08 -3.0958854e-07 -2600.8569 0 Loop time of 1.78916 on 1 procs for 732 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.84536636 -2600.85686816 -2600.85686816 Force two-norm initial, final = 7.20519 3.24829e-10 Force max component initial, final = 6.43385 2.06937e-10 Final line search alpha, max atom move = 1 2.06937e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3137 | 1.3137 | 1.3137 | 0.0 | 73.43 Neigh | 0.18898 | 0.18898 | 0.18898 | 0.0 | 10.56 Comm | 0.075396 | 0.075396 | 0.075396 | 0.0 | 4.21 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.04 Other | | 0.21 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 166 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 : 747699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747699 -2600.6424 -2600.6424 1647.341 -1034.7866 1280.34 4696.4696 -2600.6424 0 747700 -2600.6426 -2600.6426 -1195.1781 -1563.1891 -1007.92 -1014.4251 -2600.6426 0 747800 -2600.6452 -2600.6452 4.5799646 -21.121689 -23.492653 58.354236 -2600.6452 0 747900 -2600.6452 -2600.6452 5.5483473 18.203662 2.2075317 -3.7661521 -2600.6452 0 748000 -2600.6452 -2600.6452 -0.41958003 3.6673439 1.2768635 -6.2029474 -2600.6452 0 748100 -2600.6452 -2600.6452 0.00094599134 -0.06054862 0.039865005 0.023521588 -2600.6452 0 748200 -2600.6452 -2600.6452 -0.019263834 -0.023579066 -0.019818763 -0.014393674 -2600.6452 0 748300 -2600.6452 -2600.6452 0.0022252418 0.0053687959 0.00072385632 0.00058307333 -2600.6452 0 748400 -2600.6452 -2600.6452 -1.3886271e-05 -1.961931e-05 -1.5813861e-05 -6.2256419e-06 -2600.6452 0 748454 -2600.6452 -2600.6452 1.38507e-06 -1.5730124e-06 2.0643764e-07 5.5217848e-06 -2600.6452 0 Loop time of 1.58657 on 1 procs for 755 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 = -2600.64243556 -2600.64519675 -2600.64519675 Force two-norm initial, final = 3.5027 4.5732e-09 Force max component initial, final = 3.13967 3.69138e-09 Final line search alpha, max atom move = 1 3.69138e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 75.07 Neigh | 0.16664 | 0.16664 | 0.16664 | 0.0 | 10.50 Comm | 0.062459 | 0.062459 | 0.062459 | 0.0 | 3.94 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1653 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748454 -2600.6605 -2600.6605 56.328711 116.69067 169.20166 -116.9062 -2600.6605 0 748500 -2600.6605 -2600.6605 -1.268897 1.0297783 -4.0292661 -0.80720321 -2600.6605 0 748556 -2600.6605 -2600.6605 0.24306241 0.26735566 0.49552334 -0.033691754 -2600.6605 0 Loop time of 0.208374 on 1 procs for 102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.66050466 -2600.66051054 -2600.66051054 Force two-norm initial, final = 0.167645 0.000490514 Force max component initial, final = 0.113121 0.000331285 Final line search alpha, max atom move = 1 0.000331285 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15563 | 0.15563 | 0.15563 | 0.0 | 74.69 Neigh | 0.022131 | 0.022131 | 0.022131 | 0.0 | 10.62 Comm | 0.008656 | 0.008656 | 0.008656 | 0.0 | 4.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.07 Other | | 0.02178 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748556 -2600.9008 -2600.9008 -1966.3522 914.50995 -1487.6418 -5325.9248 -2600.9008 0 748600 -2600.904 -2600.904 -8.247531 538.5549 -356.98574 -206.31175 -2600.904 0 748700 -2600.9042 -2600.9042 24.561538 -24.604028 35.659711 62.628931 -2600.9042 0 748800 -2600.9042 -2600.9042 1.8884668 -0.1231937 -0.17350147 5.9620957 -2600.9042 0 748900 -2600.9042 -2600.9042 0.39072643 -0.36909821 6.0704404 -4.5291629 -2600.9042 0 748996 -2600.9042 -2600.9042 0.022089997 0.43270872 -0.31570452 -0.05073421 -2600.9042 0 Loop time of 1.19337 on 1 procs for 440 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 = -2600.90075098 -2600.9042253 -2600.9042253 Force two-norm initial, final = 3.93256 0.000371068 Force max component initial, final = 3.56069 0.000289266 Final line search alpha, max atom move = 1 0.000289266 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89977 | 0.89977 | 0.89977 | 0.0 | 75.40 Neigh | 0.15445 | 0.15445 | 0.15445 | 0.0 | 12.94 Comm | 0.040777 | 0.040777 | 0.040777 | 0.0 | 3.42 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.05 Other | | 0.09766 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748996 -2601.3588 -2601.3588 -3393.2437 2257.0514 -2722.9043 -9713.8783 -2601.3588 0 749000 -2601.3659 -2601.3659 1198.4546 4316.7434 6139.8898 -6861.2695 -2601.3659 0 749100 -2601.3712 -2601.3712 186.2929 29.5378 226.99802 302.34289 -2601.3712 0 749200 -2601.3712 -2601.3712 6.3793848 7.7743201 4.8576457 6.5061887 -2601.3712 0 749300 -2601.3712 -2601.3712 -0.47368424 -0.10283669 0.41918463 -1.7374007 -2601.3712 0 749400 -2601.3712 -2601.3712 -2.2624172 -3.5526925 1.1650894 -4.3996484 -2601.3712 0 749500 -2601.3712 -2601.3712 -0.27101609 -0.91154586 -0.25956157 0.35805915 -2601.3712 0 749600 -2601.3712 -2601.3712 0.11662856 0.12732046 0.36386679 -0.14130158 -2601.3712 0 749700 -2601.3712 -2601.3712 0.0016905349 0.032964213 -0.057516984 0.029624376 -2601.3712 0 749800 -2601.3712 -2601.3712 2.1485557e-06 5.1320657e-05 -0.00011367574 6.8800753e-05 -2601.3712 0 749828 -2601.3712 -2601.3712 2.1253419e-07 -8.1099891e-07 1.473674e-06 -2.5072521e-08 -2601.3712 0 Loop time of 1.68546 on 1 procs for 832 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 = -2601.35884334 -2601.37118506 -2601.37118506 Force two-norm initial, final = 7.26934 1.24677e-09 Force max component initial, final = 6.49382 9.85056e-10 Final line search alpha, max atom move = 1 9.85056e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2592 | 1.2592 | 1.2592 | 0.0 | 74.71 Neigh | 0.17769 | 0.17769 | 0.17769 | 0.0 | 10.54 Comm | 0.068233 | 0.068233 | 0.068233 | 0.0 | 4.05 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.06 Other | | 0.1791 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749828 -2602.0212 -2602.0212 -4974.3227 2991.8835 -4013.2903 -13901.561 -2602.0212 0 749900 -2602.0464 -2602.0464 69.704737 653.34122 -536.44467 92.217666 -2602.0464 0 750000 -2602.047 -2602.047 16.213903 26.072142 3.7397114 18.829856 -2602.047 0 750100 -2602.047 -2602.047 -1.8603065 -2.1899205 -1.6429455 -1.7480536 -2602.047 0 750200 -2602.047 -2602.047 -0.39236607 -0.092968923 -0.67188014 -0.41224916 -2602.047 0 750300 -2602.047 -2602.047 0.27773866 0.39405144 0.096804773 0.34235975 -2602.047 0 750337 -2602.047 -2602.047 0.0020555882 -0.014271633 -0.0096076087 0.030046006 -2602.047 0 Loop time of 1.19498 on 1 procs for 509 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 = -2602.02124629 -2602.04696526 -2602.04696526 Force two-norm initial, final = 10.3916 4.41737e-05 Force max component initial, final = 9.29213 2.0084e-05 Final line search alpha, max atom move = 1 2.0084e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83802 | 0.83802 | 0.83802 | 0.0 | 70.13 Neigh | 0.19348 | 0.19348 | 0.19348 | 0.0 | 16.19 Comm | 0.048777 | 0.048777 | 0.048777 | 0.0 | 4.08 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.06 Other | | 0.1139 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 144 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 : 750337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750337 -2602.8618 -2602.8618 -6295.576 3891.0206 -5333.555 -17444.194 -2602.8618 0 750400 -2602.9019 -2602.9019 243.85218 -472.31035 1053.2245 150.64236 -2602.9019 0 750500 -2602.9028 -2602.9028 -37.273891 -42.005983 -102.78824 32.97255 -2602.9028 0 750600 -2602.9028 -2602.9028 0.88944666 2.4682334 -5.5702619 5.7703686 -2602.9028 0 750700 -2602.9028 -2602.9028 0.4619002 -5.5979154 12.339992 -5.3563764 -2602.9028 0 750800 -2602.9028 -2602.9028 0.87086997 -0.23496712 1.6981686 1.1494084 -2602.9028 0 750900 -2602.9028 -2602.9028 0.5267936 0.85035542 0.70831067 0.021714706 -2602.9028 0 751000 -2602.9028 -2602.9028 1.1656163 1.3361709 0.14539429 2.0152836 -2602.9028 0 751100 -2602.9028 -2602.9028 -0.074669483 -0.091045361 -0.17599487 0.043031784 -2602.9028 0 751200 -2602.9028 -2602.9028 -0.0043643693 0.015826063 4.180395e-05 -0.028960975 -2602.9028 0 751300 -2602.9028 -2602.9028 -0.003152995 -0.048891835 0.0075404543 0.031892395 -2602.9028 0 751400 -2602.9028 -2602.9028 0.10295508 0.22096595 0.14004031 -0.052141036 -2602.9028 0 751500 -2602.9028 -2602.9028 2.9577284e-05 -0.0010905615 4.9544152e-05 0.0011297492 -2602.9028 0 751600 -2602.9028 -2602.9028 -3.1584848e-05 -2.3949485e-05 -1.6375037e-05 -5.4430021e-05 -2602.9028 0 751700 -2602.9028 -2602.9028 4.789887e-08 8.243392e-08 2.6048653e-08 3.5214038e-08 -2602.9028 0 751727 -2602.9028 -2602.9028 -7.4566757e-08 -1.6366462e-07 1.5285849e-07 -2.1289414e-07 -2602.9028 0 Loop time of 2.85868 on 1 procs for 1390 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 = -2602.86180422 -2602.90277869 -2602.90277869 Force two-norm initial, final = 13.107 2.65349e-10 Force max component initial, final = 11.6579 1.42282e-10 Final line search alpha, max atom move = 1 1.42282e-10 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1924 | 2.1924 | 2.1924 | 0.0 | 76.69 Neigh | 0.2181 | 0.2181 | 0.2181 | 0.0 | 7.63 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 3.87 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.02 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.06 Other | | 0.3353 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 170 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 : 751727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751727 -2603.8309 -2603.8309 -7036.2158 4945.5619 -6506.2688 -19547.941 -2603.8309 0 751800 -2603.8825 -2603.8825 -1699.6052 -2286.9524 -3408.256 596.39289 -2603.8825 0 751900 -2603.8843 -2603.8843 12.857807 50.355531 16.722802 -28.504912 -2603.8843 0 752000 -2603.8843 -2603.8843 -31.819293 -78.672029 -11.815673 -4.9701776 -2603.8843 0 752100 -2603.8843 -2603.8843 -6.0436066 -13.462084 -10.567319 5.8985832 -2603.8843 0 752200 -2603.8843 -2603.8843 -11.637784 -3.2597229 -14.768126 -16.885503 -2603.8843 0 752300 -2603.8843 -2603.8843 0.1509921 -0.23444135 0.36254693 0.32487073 -2603.8843 0 752400 -2603.8843 -2603.8843 -0.00059961522 -0.00061033817 -0.00067995313 -0.00050855436 -2603.8843 0 752500 -2603.8843 -2603.8843 9.2805044e-06 1.3043501e-05 3.7832948e-06 1.1014717e-05 -2603.8843 0 752530 -2603.8843 -2603.8843 1.0996223e-07 1.5753236e-07 8.6261268e-08 8.6093059e-08 -2603.8843 0 Loop time of 2.00784 on 1 procs for 803 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 = -2603.83087011 -2603.88433677 -2603.88433677 Force two-norm initial, final = 14.886 1.67035e-10 Force max component initial, final = 13.0608 1.05213e-10 Final line search alpha, max atom move = 1 1.05213e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 68.54 Neigh | 0.35028 | 0.35028 | 0.35028 | 0.0 | 17.45 Comm | 0.076777 | 0.076777 | 0.076777 | 0.0 | 3.82 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.05 Other | | 0.2034 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62812 ave 62812 max 62812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62812 Ave neighs/atom = 541.483 Neighbor list builds = 254 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 : 752530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752530 -2604.8385 -2604.8385 -7124.8802 6091.0131 -7573.2452 -19892.409 -2604.8385 0 752600 -2604.8938 -2604.8938 -29.193841 142.58441 -518.76293 288.59699 -2604.8938 0 752700 -2604.8949 -2604.8949 -70.926267 17.409202 -350.9617 120.7737 -2604.8949 0 752800 -2604.8949 -2604.8949 -2.9247145 -14.83832 -3.6235663 9.6877429 -2604.8949 0 752900 -2604.8949 -2604.8949 -140.06607 -149.26086 -138.14924 -132.78812 -2604.8949 0 752978 -2604.8949 -2604.8949 0.024165728 0.025108303 0.36219977 -0.31481089 -2604.8949 0 Loop time of 1.1694 on 1 procs for 448 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 = -2604.83854183 -2604.89490212 -2604.89490212 Force two-norm initial, final = 15.5237 0.000604368 Force max component initial, final = 13.2874 0.000241897 Final line search alpha, max atom move = 1 0.000241897 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74973 | 0.74973 | 0.74973 | 0.0 | 64.11 Neigh | 0.23326 | 0.23326 | 0.23326 | 0.0 | 19.95 Comm | 0.046146 | 0.046146 | 0.046146 | 0.0 | 3.95 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.05 Other | | 0.1396 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 188 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 : 752978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752978 -2605.7339 -2605.7339 -6187.7479 7176.5479 -8380.7347 -17359.057 -2605.7339 0 753000 -2605.772 -2605.772 259.48353 1045.2888 -239.29798 -27.540208 -2605.772 0 753100 -2605.7772 -2605.7772 34.076297 115.04351 60.381565 -73.196185 -2605.7772 0 753200 -2605.7773 -2605.7773 -71.740883 -35.113859 -98.100627 -82.008164 -2605.7773 0 753300 -2605.7773 -2605.7773 12.815252 -5.9410241 35.993363 8.3934182 -2605.7773 0 753400 -2605.7773 -2605.7773 1.0468189 3.8208504 -0.42778563 -0.25260823 -2605.7773 0 753500 -2605.7773 -2605.7773 -0.25914108 -0.33425808 -0.24644797 -0.1967172 -2605.7773 0 753600 -2605.7773 -2605.7773 -1.4082541 -0.90019862 -0.15361202 -3.1709516 -2605.7773 0 753700 -2605.7773 -2605.7773 -0.0066211808 -0.038637543 -0.032493817 0.051267818 -2605.7773 0 753800 -2605.7773 -2605.7773 9.0115987e-05 -0.00094107423 0.00046452617 0.00074689602 -2605.7773 0 753900 -2605.7773 -2605.7773 3.8649052e-07 6.2540893e-07 6.0753908e-07 -7.3476443e-08 -2605.7773 0 753910 -2605.7773 -2605.7773 2.7161699e-07 -6.9724418e-07 1.0924993e-07 1.4028452e-06 -2605.7773 0 Loop time of 2.17041 on 1 procs for 932 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 = -2605.73390345 -2605.77729045 -2605.77729045 Force two-norm initial, final = 14.3495 1.37609e-09 Force max component initial, final = 11.5921 9.36858e-10 Final line search alpha, max atom move = 1 9.36858e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5491 | 1.5491 | 1.5491 | 0.0 | 71.38 Neigh | 0.28833 | 0.28833 | 0.28833 | 0.0 | 13.28 Comm | 0.095354 | 0.095354 | 0.095354 | 0.0 | 4.39 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.06 Other | | 0.2361 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 220 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 : 753910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753910 -2606.2982 -2606.2982 -3774.6502 8143.1409 -8676.8161 -10790.275 -2606.2982 0 754000 -2606.3155 -2606.3155 37.518264 427.64639 -323.81937 8.7277769 -2606.3155 0 754100 -2606.3157 -2606.3157 -11.403733 -24.140553 -4.6100339 -5.4606122 -2606.3157 0 754200 -2606.3157 -2606.3157 7.6888486 7.386943 0.86153812 14.818065 -2606.3157 0 754257 -2606.3157 -2606.3157 0.35032807 -2.4862163 0.36700441 3.1701961 -2606.3157 0 Loop time of 0.870241 on 1 procs for 347 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 = -2606.29819949 -2606.31573193 -2606.31573193 Force two-norm initial, final = 11.0353 0.00301931 Force max component initial, final = 7.20401 0.00211664 Final line search alpha, max atom move = 1 0.00211664 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55742 | 0.55742 | 0.55742 | 0.0 | 64.05 Neigh | 0.18677 | 0.18677 | 0.18677 | 0.0 | 21.46 Comm | 0.036345 | 0.036345 | 0.036345 | 0.0 | 4.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Other | | 0.08918 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754257 -2606.2838 -2606.2838 312.20912 8796.7094 -8273.0931 413.01108 -2606.2838 0 754300 -2606.285 -2606.285 -9.5634826 -3.7940154 -13.942218 -10.954214 -2606.285 0 754400 -2606.285 -2606.285 0.56727367 0.072425109 0.70778068 0.92161521 -2606.285 0 754500 -2606.285 -2606.285 -0.3825988 0.13469557 -0.66212808 -0.62036389 -2606.285 0 754600 -2606.285 -2606.285 0.15480949 0.10688338 -0.0062460079 0.36379109 -2606.285 0 754700 -2606.285 -2606.285 0.13599209 0.12584085 0.090550206 0.19158522 -2606.285 0 754800 -2606.285 -2606.285 0.0031388225 0.013735963 -0.0071280649 0.0028085695 -2606.285 0 754900 -2606.285 -2606.285 0.00010205363 -0.00028461645 -0.0010371737 0.0016279511 -2606.285 0 755000 -2606.285 -2606.285 4.6625328e-07 5.847089e-06 -1.424289e-05 9.7945608e-06 -2606.285 0 755008 -2606.285 -2606.285 2.913391e-05 -2.8921909e-05 4.1068388e-05 7.525525e-05 -2606.285 0 Loop time of 1.43817 on 1 procs for 751 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 = -2606.2838054 -2606.28502495 -2606.28502495 Force two-norm initial, final = 8.06656 6.08201e-08 Force max component initial, final = 5.87226 5.02371e-08 Final line search alpha, max atom move = 1 5.02371e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 80.58 Neigh | 0.055228 | 0.055228 | 0.055228 | 0.0 | 3.84 Comm | 0.056422 | 0.056422 | 0.056422 | 0.0 | 3.92 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1665 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755008 -2605.5231 -2605.5231 5773.5706 8783.3075 -7020.7391 15558.143 -2605.5231 0 755100 -2605.5539 -2605.5539 23.2584 -133.60394 -138.84278 342.22192 -2605.5539 0 755200 -2605.5543 -2605.5543 -69.10754 26.7706 -134.31095 -99.782274 -2605.5543 0 755300 -2605.5543 -2605.5543 -12.765226 -17.693863 -9.2192644 -11.382551 -2605.5543 0 755400 -2605.5543 -2605.5543 3.2615814 4.8775488 1.9554586 2.9517369 -2605.5543 0 755500 -2605.5543 -2605.5543 0.059199968 0.066702165 0.053399701 0.05749804 -2605.5543 0 755600 -2605.5543 -2605.5543 0.0014288534 0.013084171 -0.0019687373 -0.0068288736 -2605.5543 0 755700 -2605.5543 -2605.5543 -0.0014946037 -0.0037355787 0.0026492866 -0.0033975189 -2605.5543 0 755711 -2605.5543 -2605.5543 -0.00012692775 0.00045627562 -0.00056209243 -0.00027496644 -2605.5543 0 Loop time of 1.49472 on 1 procs for 703 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 = -2605.52307623 -2605.55426402 -2605.55426402 Force two-norm initial, final = 13.3364 7.95768e-07 Force max component initial, final = 10.386 3.75368e-07 Final line search alpha, max atom move = 1 3.75368e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 71.48 Neigh | 0.20814 | 0.20814 | 0.20814 | 0.0 | 13.93 Comm | 0.062319 | 0.062319 | 0.062319 | 0.0 | 4.17 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.06 Other | | 0.1547 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755711 -2604.0589 -2604.0589 11011.481 7701.7163 -5278.8242 30611.55 -2604.0589 0 755800 -2604.1717 -2604.1717 -548.40494 -142.05559 -608.22797 -894.93125 -2604.1717 0 755900 -2604.1725 -2604.1725 21.259488 11.050112 53.447255 -0.71890482 -2604.1725 0 756000 -2604.1726 -2604.1726 -21.797067 -12.448404 9.7753284 -62.718126 -2604.1726 0 756100 -2604.1726 -2604.1726 2.5178745 3.6778601 -9.79897 13.674733 -2604.1726 0 756200 -2604.1726 -2604.1726 -0.06664207 -0.10763964 -0.26457414 0.17228757 -2604.1726 0 756266 -2604.1726 -2604.1726 -0.02240427 0.02416177 -0.03915223 -0.05222235 -2604.1726 0 Loop time of 1.43158 on 1 procs for 555 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 = -2604.05889978 -2604.17256321 -2604.17256321 Force two-norm initial, final = 22.6016 0.000119451 Force max component initial, final = 20.4389 3.48648e-05 Final line search alpha, max atom move = 1 3.48648e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97198 | 0.97198 | 0.97198 | 0.0 | 67.90 Neigh | 0.25043 | 0.25043 | 0.25043 | 0.0 | 17.49 Comm | 0.068639 | 0.068639 | 0.068639 | 0.0 | 4.79 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.1396 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 181 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 : 756266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756266 -2602.1341 -2602.1341 15081.364 5886.245 -3418.3844 42776.231 -2602.1341 0 756300 -2602.3296 -2602.3296 3502.443 1350.1275 4321.5642 4835.6374 -2602.3296 0 756400 -2602.3434 -2602.3434 -881.90054 -673.49288 -1100.8001 -871.40865 -2602.3434 0 756500 -2602.3437 -2602.3437 42.438717 81.390058 30.176615 15.749478 -2602.3437 0 756600 -2602.3437 -2602.3437 -12.656556 -18.328542 -1.7020615 -17.939063 -2602.3437 0 756700 -2602.3437 -2602.3437 -0.59232881 1.4009102 -3.8067342 0.62883756 -2602.3437 0 756800 -2602.3437 -2602.3437 0.012514224 -0.14274526 0.047036997 0.13325093 -2602.3437 0 756900 -2602.3437 -2602.3437 0.036817068 0.031452501 -0.030942864 0.10994157 -2602.3437 0 757000 -2602.3437 -2602.3437 3.6335186e-05 0.011384834 -0.011730456 0.00045462764 -2602.3437 0 757100 -2602.3437 -2602.3437 -5.6460181e-06 -5.4887193e-05 -5.343001e-05 9.1379148e-05 -2602.3437 0 757200 -2602.3437 -2602.3437 9.3062737e-07 1.0455205e-06 -3.9946691e-07 2.1458285e-06 -2602.3437 0 757237 -2602.3437 -2602.3437 -6.9951807e-08 -8.3176216e-08 -8.4807164e-08 -4.1872042e-08 -2602.3437 0 Loop time of 2.14317 on 1 procs for 971 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 = -2602.13408258 -2602.34367129 -2602.34367129 Force two-norm initial, final = 30.6682 1.14542e-10 Force max component initial, final = 28.571 5.66742e-11 Final line search alpha, max atom move = 1 5.66742e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6087 | 1.6087 | 1.6087 | 0.0 | 75.06 Neigh | 0.2319 | 0.2319 | 0.2319 | 0.0 | 10.82 Comm | 0.083729 | 0.083729 | 0.083729 | 0.0 | 3.91 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.06 Other | | 0.2173 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 174 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 : 757237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757237 -2600.0465 -2600.0465 17095.176 3598.0812 -1938.3026 49625.749 -2600.0465 0 757300 -2600.3096 -2600.3096 15.573146 -705.43054 1012.7813 -260.63135 -2600.3096 0 757400 -2600.3151 -2600.3151 17.951332 34.163259 -3.6080908 23.298827 -2600.3151 0 757500 -2600.3151 -2600.3151 -72.960032 -42.454049 -56.872956 -119.55309 -2600.3151 0 757600 -2600.3151 -2600.3151 -3.4140413 -4.5657701 7.9401553 -13.616509 -2600.3151 0 757700 -2600.3151 -2600.3151 0.45535615 -0.36295604 3.3080586 -1.5790341 -2600.3151 0 757800 -2600.3151 -2600.3151 -0.14146851 1.321799 -2.1853324 0.43912794 -2600.3151 0 757896 -2600.3151 -2600.3151 0.19292748 0.58136919 0.80876255 -0.81134931 -2600.3151 0 Loop time of 1.65635 on 1 procs for 659 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 = -2600.04652587 -2600.31514346 -2600.31514346 Force two-norm initial, final = 35.251 0.000998323 Force max component initial, final = 33.1621 0.000542129 Final line search alpha, max atom move = 1 0.000542129 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 65.50 Neigh | 0.32484 | 0.32484 | 0.32484 | 0.0 | 19.61 Comm | 0.071279 | 0.071279 | 0.071279 | 0.0 | 4.30 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.05 Other | | 0.1743 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 240 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 : 757896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757896 -2598.0044 -2598.0044 17319.446 1383.3541 -875.16027 51450.143 -2598.0044 0 757900 -2598.1275 -2598.1275 -49626.489 -71060.603 -74444.176 -3374.6885 -2598.1275 0 758000 -2598.2841 -2598.2841 -556.58555 -494.17982 -817.59066 -357.98617 -2598.2841 0 758100 -2598.2847 -2598.2847 74.100342 63.930128 130.56437 27.806529 -2598.2847 0 758200 -2598.2848 -2598.2848 -9.5404074 13.800607 -21.623216 -20.798613 -2598.2848 0 758300 -2598.2848 -2598.2848 -10.02576 -10.548891 -3.8701603 -15.65823 -2598.2848 0 758400 -2598.2848 -2598.2848 1.1757759 -16.862607 39.973302 -19.583368 -2598.2848 0 758500 -2598.2848 -2598.2848 0.32383615 -0.10441845 -0.0063337327 1.0822606 -2598.2848 0 758583 -2598.2848 -2598.2848 -0.10660934 -0.16229086 -0.2904536 0.13291644 -2598.2848 0 Loop time of 1.69597 on 1 procs for 687 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 = -2598.00443347 -2598.28479506 -2598.28479506 Force two-norm initial, final = 36.4106 0.000272792 Force max component initial, final = 34.4007 0.00019431 Final line search alpha, max atom move = 1 0.00019431 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1265 | 1.1265 | 1.1265 | 0.0 | 66.42 Neigh | 0.33625 | 0.33625 | 0.33625 | 0.0 | 19.83 Comm | 0.079483 | 0.079483 | 0.079483 | 0.0 | 4.69 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1526 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 222 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 : 758583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758583 -2596.1244 -2596.1244 16399.732 -116.31286 -275.48971 49590.998 -2596.1244 0 758600 -2596.3474 -2596.3474 2080.8935 -7264.5918 4261.7547 9245.5175 -2596.3474 0 758700 -2596.3817 -2596.3817 -297.1821 -65.336644 -90.877741 -735.3319 -2596.3817 0 758800 -2596.3819 -2596.3819 29.092542 42.314315 20.723621 24.23969 -2596.3819 0 758900 -2596.3819 -2596.3819 2.7871136 -4.733507 3.9356753 9.1591726 -2596.3819 0 759000 -2596.3819 -2596.3819 0.97738108 -0.97529055 0.79382216 3.1136116 -2596.3819 0 759100 -2596.3819 -2596.3819 0.062449735 1.5247362 -0.10456357 -1.2328234 -2596.3819 0 759200 -2596.3819 -2596.3819 -0.019140472 0.062510029 -0.0010167872 -0.11891466 -2596.3819 0 759300 -2596.3819 -2596.3819 -0.0063225477 0.0010555648 -0.01745376 -0.0025694481 -2596.3819 0 759400 -2596.3819 -2596.3819 0.00053407918 0.00063453448 0.00065274278 0.00031496026 -2596.3819 0 759500 -2596.3819 -2596.3819 3.6010763e-07 3.256972e-06 1.4643398e-06 -3.6409889e-06 -2596.3819 0 759559 -2596.3819 -2596.3819 -2.7407166e-08 1.1129263e-07 1.6042105e-07 -3.5393517e-07 -2596.3819 0 Loop time of 2.06846 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.12443877 -2596.38192033 -2596.38192033 Force two-norm initial, final = 35.043 2.75748e-10 Force max component initial, final = 33.1774 2.36779e-10 Final line search alpha, max atom move = 1 2.36779e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4992 | 1.4992 | 1.4992 | 0.0 | 72.48 Neigh | 0.26688 | 0.26688 | 0.26688 | 0.0 | 12.90 Comm | 0.085385 | 0.085385 | 0.085385 | 0.0 | 4.13 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.06 Other | | 0.2154 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 204 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 : 759559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759559 -2594.4547 -2594.4547 14849.733 -1149.2053 44.112808 45654.293 -2594.4547 0 759600 -2594.6589 -2594.6589 -1807.9946 940.96009 -2042.509 -4322.4349 -2594.6589 0 759700 -2594.6702 -2594.6702 -260.77668 -98.124601 -372.53526 -311.67019 -2594.6702 0 759800 -2594.6704 -2594.6704 -93.001052 -67.914966 -66.808069 -144.28012 -2594.6704 0 759900 -2594.6704 -2594.6704 8.2016357 6.4305065 8.2649546 9.9094459 -2594.6704 0 760000 -2594.6704 -2594.6704 1.0156002 1.3453987 3.1360899 -1.4346879 -2594.6704 0 760100 -2594.6704 -2594.6704 -0.18641847 -0.3071068 -0.14120807 -0.11094056 -2594.6704 0 760161 -2594.6704 -2594.6704 0.025358437 0.0028228584 0.038819394 0.03443306 -2594.6704 0 Loop time of 1.82368 on 1 procs for 602 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 = -2594.45474385 -2594.67042718 -2594.67042718 Force two-norm initial, final = 32.2304 4.34305e-05 Force max component initial, final = 30.5618 2.59994e-05 Final line search alpha, max atom move = 1 2.59994e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 56.76 Neigh | 0.55544 | 0.55544 | 0.55544 | 0.0 | 30.46 Comm | 0.093477 | 0.093477 | 0.093477 | 0.0 | 5.13 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.04 Other | | 0.1387 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 271 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 : 760161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760161 -2594.4049 -2594.4049 2112.0094 526.45422 -679.19853 6488.7725 -2594.4049 0 760200 -2594.4095 -2594.4095 67.056043 165.36893 328.87019 -293.07099 -2594.4095 0 760300 -2594.4098 -2594.4098 17.858094 54.598924 56.865476 -57.890119 -2594.4098 0 760400 -2594.4098 -2594.4098 -2.0669675 -0.17655194 -3.0887956 -2.9355551 -2594.4098 0 760500 -2594.4098 -2594.4098 -0.54344338 -0.316522 -0.12775011 -1.186058 -2594.4098 0 760600 -2594.4098 -2594.4098 0.21654814 -0.1152164 0.27858694 0.48627388 -2594.4098 0 760700 -2594.4098 -2594.4098 0.00023837617 0.00035236007 -0.0017126102 0.0020753787 -2594.4098 0 760800 -2594.4098 -2594.4098 0.00016885444 0.00022488392 -1.1511109e-05 0.0002931905 -2594.4098 0 760846 -2594.4098 -2594.4098 4.7737213e-06 5.2185318e-06 3.8002796e-06 5.3023524e-06 -2594.4098 0 Loop time of 1.13756 on 1 procs for 685 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 = -2594.40491233 -2594.40979497 -2594.40979497 Force two-norm initial, final = 4.61214 7.69976e-09 Force max component initial, final = 4.34613 3.55147e-09 Final line search alpha, max atom move = 1 3.55147e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84146 | 0.84146 | 0.84146 | 0.0 | 73.97 Neigh | 0.12929 | 0.12929 | 0.12929 | 0.0 | 11.37 Comm | 0.0461 | 0.0461 | 0.0461 | 0.0 | 4.05 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1198 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 760846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760846 -2592.7498 -2592.7498 13155.068 -1433.1577 97.191659 40801.171 -2592.7498 0 760900 -2592.9157 -2592.9157 418.22205 252.06435 511.61283 490.98895 -2592.9157 0 761000 -2592.9207 -2592.9207 -52.687925 -13.251339 -81.414974 -63.397463 -2592.9207 0 761100 -2592.9209 -2592.9209 -78.07585 -141.86455 -76.046641 -16.316358 -2592.9209 0 761200 -2592.9209 -2592.9209 -8.8901678 -6.8782801 -5.7140401 -14.078183 -2592.9209 0 761300 -2592.9209 -2592.9209 -0.67761229 -0.87376693 -9.0401138 7.8810439 -2592.9209 0 761400 -2592.9209 -2592.9209 -0.0071846859 0.021823086 -0.080778692 0.037401549 -2592.9209 0 761419 -2592.9209 -2592.9209 -0.079816444 -0.075158224 -0.070515221 -0.093775886 -2592.9209 0 Loop time of 1.35978 on 1 procs for 573 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 = -2592.749763 -2592.92086552 -2592.92086552 Force two-norm initial, final = 28.773 9.42173e-05 Force max component initial, final = 27.3307 6.28153e-05 Final line search alpha, max atom move = 1 6.28153e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93325 | 0.93325 | 0.93325 | 0.0 | 68.63 Neigh | 0.22377 | 0.22377 | 0.22377 | 0.0 | 16.46 Comm | 0.064186 | 0.064186 | 0.064186 | 0.0 | 4.72 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.012326 | 0.012326 | 0.012326 | 0.0 | 0.91 Other | | 0.1261 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 202 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 : 761419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761419 -2591.5336 -2591.5336 11029.588 -1937.9289 215.11424 34811.579 -2591.5336 0 761500 -2591.6587 -2591.6587 63.794317 -76.613897 8.2429488 259.7539 -2591.6587 0 761600 -2591.6597 -2591.6597 27.672084 31.838726 5.7942411 45.383286 -2591.6597 0 761700 -2591.6597 -2591.6597 13.376449 14.801784 57.746402 -32.418839 -2591.6597 0 761800 -2591.6597 -2591.6597 -2.1495811 1.2947115 -5.7379971 -2.0054578 -2591.6597 0 761900 -2591.6597 -2591.6597 -0.14560325 0.1075204 -0.35390028 -0.19042987 -2591.6597 0 762000 -2591.6597 -2591.6597 -0.010391915 0.10955949 -0.090748788 -0.049986444 -2591.6597 0 762034 -2591.6597 -2591.6597 0.0013357777 -0.014968441 0.031350841 -0.012375067 -2591.6597 0 Loop time of 1.21475 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.53362967 -2591.65974326 -2591.65974326 Force two-norm initial, final = 24.5612 3.77721e-05 Force max component initial, final = 23.3306 2.10196e-05 Final line search alpha, max atom move = 1 2.10196e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78627 | 0.78627 | 0.78627 | 0.0 | 64.73 Neigh | 0.27082 | 0.27082 | 0.27082 | 0.0 | 22.29 Comm | 0.052184 | 0.052184 | 0.052184 | 0.0 | 4.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.06 Other | | 0.1047 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 252 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 : 762034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762034 -2590.5306 -2590.5306 8957.2238 -2099.5528 104.66627 28866.558 -2590.5306 0 762100 -2590.6166 -2590.6166 1106.391 3296.5409 1263.8307 -1241.1986 -2590.6166 0 762200 -2590.6185 -2590.6185 54.187452 109.06769 11.303618 42.191046 -2590.6185 0 762300 -2590.6185 -2590.6185 -2.5615605 75.142282 -11.763351 -71.063613 -2590.6185 0 762400 -2590.6185 -2590.6185 2.6366708 3.5645087 2.6673232 1.6781805 -2590.6185 0 762500 -2590.6185 -2590.6185 0.34499934 0.63409083 0.21524901 0.18565818 -2590.6185 0 762600 -2590.6185 -2590.6185 -0.80776135 0.96541929 -2.3234689 -1.0652344 -2590.6185 0 762614 -2590.6185 -2590.6185 -1.0596038 -2.7736643 -0.9831234 0.5779764 -2590.6185 0 Loop time of 1.09749 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.53056475 -2590.61850956 -2590.61850956 Force two-norm initial, final = 20.3785 0.00217934 Force max component initial, final = 19.3549 0.00186052 Final line search alpha, max atom move = 1 0.00186052 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75695 | 0.75695 | 0.75695 | 0.0 | 68.97 Neigh | 0.1923 | 0.1923 | 0.1923 | 0.0 | 17.52 Comm | 0.046717 | 0.046717 | 0.046717 | 0.0 | 4.26 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.1007 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 181 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 : 762614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762614 -2589.73 -2589.73 7127.5939 -1873.0522 128.09923 23127.735 -2589.73 0 762700 -2589.7867 -2589.7867 -212.41195 -192.22084 -191.37538 -253.63964 -2589.7867 0 762800 -2589.7871 -2589.7871 30.360998 229.30377 -15.076823 -123.14395 -2589.7871 0 762900 -2589.7871 -2589.7871 28.140633 7.9050919 31.547396 44.969411 -2589.7871 0 763000 -2589.7871 -2589.7871 -6.3026497 -7.4581042 -4.5342965 -6.9155485 -2589.7871 0 763100 -2589.7871 -2589.7871 0.00039871811 0.4188477 -0.48736009 0.069708544 -2589.7871 0 763119 -2589.7871 -2589.7871 0.15117596 -0.50255995 0.33230912 0.62377872 -2589.7871 0 Loop time of 0.975356 on 1 procs for 505 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 = -2589.72995013 -2589.78711043 -2589.78711043 Force two-norm initial, final = 16.3295 0.00061014 Force max component initial, final = 15.513 0.000418402 Final line search alpha, max atom move = 1 0.000418402 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66942 | 0.66942 | 0.66942 | 0.0 | 68.63 Neigh | 0.17786 | 0.17786 | 0.17786 | 0.0 | 18.24 Comm | 0.040701 | 0.040701 | 0.040701 | 0.0 | 4.17 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.05 Other | | 0.08673 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 162 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 : 763119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763119 -2589.1216 -2589.1216 5302.3235 -1704.9701 148.93036 17463.01 -2589.1216 0 763200 -2589.1546 -2589.1546 13.479905 57.283966 111.58444 -128.42869 -2589.1546 0 763300 -2589.1549 -2589.1549 3.1783559 1.2675825 4.3623791 3.9051062 -2589.1549 0 763400 -2589.1549 -2589.1549 -2.861703 -17.532476 5.534808 3.4125594 -2589.1549 0 763500 -2589.1549 -2589.1549 -0.46321575 -2.6149184 0.11542191 1.1098492 -2589.1549 0 763600 -2589.1549 -2589.1549 -0.16087071 0.004773882 -0.11886035 -0.36852565 -2589.1549 0 763700 -2589.1549 -2589.1549 0.44715833 0.46786936 0.71442834 0.15917728 -2589.1549 0 763721 -2589.1549 -2589.1549 0.038858325 -0.087852053 0.089176599 0.11525043 -2589.1549 0 Loop time of 1.30639 on 1 procs for 602 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 = -2589.12155259 -2589.15487519 -2589.15487519 Force two-norm initial, final = 12.3489 0.000133851 Force max component initial, final = 11.717 7.73287e-05 Final line search alpha, max atom move = 1 7.73287e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99372 | 0.99372 | 0.99372 | 0.0 | 76.07 Neigh | 0.16902 | 0.16902 | 0.16902 | 0.0 | 12.94 Comm | 0.042933 | 0.042933 | 0.042933 | 0.0 | 3.29 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.09991 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763721 -2588.6963 -2588.6963 3725.6575 -1138.0166 62.964664 12252.024 -2588.6963 0 763800 -2588.7126 -2588.7126 -114.96747 22.138639 -332.75966 -34.281391 -2588.7126 0 763900 -2588.7128 -2588.7128 -13.195888 -23.982795 -24.945352 9.3404819 -2588.7128 0 764000 -2588.7128 -2588.7128 9.3435132 14.708927 21.284787 -7.9631739 -2588.7128 0 764100 -2588.7128 -2588.7128 1.2010421 0.12222371 2.9941584 0.48674415 -2588.7128 0 764200 -2588.7128 -2588.7128 0.074673789 0.22828578 -0.089997728 0.085733313 -2588.7128 0 764240 -2588.7128 -2588.7128 0.0046278161 0.0083426863 0.0052476349 0.00029312718 -2588.7128 0 Loop time of 1.35164 on 1 procs for 519 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 = -2588.69630415 -2588.71282667 -2588.71282667 Force two-norm initial, final = 8.65306 8.55804e-06 Force max component initial, final = 8.22259 5.59999e-06 Final line search alpha, max atom move = 1 5.59999e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99264 | 0.99264 | 0.99264 | 0.0 | 73.44 Neigh | 0.16935 | 0.16935 | 0.16935 | 0.0 | 12.53 Comm | 0.039866 | 0.039866 | 0.039866 | 0.0 | 2.95 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.04 Other | | 0.1491 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764240 -2588.4488 -2588.4488 2099.2785 -738.2005 30.362433 7005.6737 -2588.4488 0 764300 -2588.4543 -2588.4543 -273.70191 -587.3269 87.254738 -321.03356 -2588.4543 0 764400 -2588.4544 -2588.4544 -0.81459136 14.850478 -19.276227 1.9819751 -2588.4544 0 764500 -2588.4544 -2588.4544 3.0141279 0.18080456 5.8611138 3.0004652 -2588.4544 0 764600 -2588.4544 -2588.4544 0.63494164 2.0625925 0.33483994 -0.49260749 -2588.4544 0 764700 -2588.4544 -2588.4544 0.45826187 0.26768862 0.74672441 0.36037259 -2588.4544 0 764800 -2588.4544 -2588.4544 -0.0037845088 -0.0064090956 -0.010506737 0.0055623061 -2588.4544 0 764900 -2588.4544 -2588.4544 -0.00047325264 1.43718e-05 -0.00072035048 -0.00071377924 -2588.4544 0 765000 -2588.4544 -2588.4544 -4.5280334e-07 -1.2300023e-06 -7.7838453e-07 6.499768e-07 -2588.4544 0 765054 -2588.4544 -2588.4544 5.705166e-08 -2.8460204e-06 3.0254569e-06 -8.2815483e-09 -2588.4544 0 Loop time of 1.74556 on 1 procs for 814 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 = -2588.44881117 -2588.45444949 -2588.45444949 Force two-norm initial, final = 4.95805 2.82645e-09 Force max component initial, final = 4.70247 2.03098e-09 Final line search alpha, max atom move = 1 2.03098e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3563 | 1.3563 | 1.3563 | 0.0 | 77.70 Neigh | 0.1522 | 0.1522 | 0.1522 | 0.0 | 8.72 Comm | 0.075763 | 0.075763 | 0.075763 | 0.0 | 4.34 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.06 Other | | 0.1602 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 120 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 : 765054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765054 -2588.3759 -2588.3759 785.13301 103.04919 11.108596 2241.2412 -2588.3759 0 765100 -2588.3764 -2588.3764 -99.77942 -139.04842 -39.75412 -120.53572 -2588.3764 0 765200 -2588.3764 -2588.3764 5.6967979 10.519076 1.0854585 5.4858592 -2588.3764 0 765300 -2588.3764 -2588.3764 -2.111651 -5.2935963 -0.7841535 -0.25720319 -2588.3764 0 765400 -2588.3764 -2588.3764 -0.76016104 -0.8346425 0.52839456 -1.9742352 -2588.3764 0 765500 -2588.3764 -2588.3764 -0.032700497 -0.033498555 -0.072285525 0.0076825901 -2588.3764 0 765600 -2588.3764 -2588.3764 0.00095995936 0.00078250514 0.0011487792 0.00094859371 -2588.3764 0 765700 -2588.3764 -2588.3764 1.4185479e-06 0.00014451157 2.9714858e-05 -0.00016997078 -2588.3764 0 765800 -2588.3764 -2588.3764 3.2444601e-06 5.1169076e-06 1.5481385e-06 3.0683344e-06 -2588.3764 0 765871 -2588.3764 -2588.3764 -5.4520746e-07 -4.6285328e-07 -1.0836302e-06 -8.9138878e-08 -2588.3764 0 Loop time of 1.52301 on 1 procs for 817 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 = -2588.37586256 -2588.37641293 -2588.37641293 Force two-norm initial, final = 1.57356 8.10851e-10 Force max component initial, final = 1.50456 7.27471e-10 Final line search alpha, max atom move = 1 7.27471e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 78.08 Neigh | 0.12426 | 0.12426 | 0.12426 | 0.0 | 8.16 Comm | 0.0568 | 0.0568 | 0.0568 | 0.0 | 3.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1516 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765871 -2588.4758 -2588.4758 -731.80242 298.12082 48.572332 -2542.1004 -2588.4758 0 765900 -2588.4765 -2588.4765 47.711439 -273.86966 -22.905271 439.90925 -2588.4765 0 766000 -2588.4766 -2588.4766 -26.845523 -92.316142 9.1933836 2.5861903 -2588.4766 0 766100 -2588.4766 -2588.4766 -20.875679 -21.304351 -31.889827 -9.432858 -2588.4766 0 766200 -2588.4766 -2588.4766 -0.32233313 -2.9842202 1.1582371 0.85898378 -2588.4766 0 766300 -2588.4766 -2588.4766 0.0031602515 0.00079494371 0.023440306 -0.014754496 -2588.4766 0 766400 -2588.4766 -2588.4766 0.00017957293 -0.00048158744 0.00041626412 0.0006040421 -2588.4766 0 766500 -2588.4766 -2588.4766 4.8814671e-06 -4.9170064e-07 1.9727414e-05 -4.5913121e-06 -2588.4766 0 766586 -2588.4766 -2588.4766 1.0896626e-07 2.3573935e-07 5.7887072e-08 3.3272371e-08 -2588.4766 0 Loop time of 1.40709 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.47581413 -2588.47661243 -2588.47661243 Force two-norm initial, final = 1.80649 1.70282e-10 Force max component initial, final = 1.70658 1.58252e-10 Final line search alpha, max atom move = 1 1.58252e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 73.82 Neigh | 0.16952 | 0.16952 | 0.16952 | 0.0 | 12.05 Comm | 0.056687 | 0.056687 | 0.056687 | 0.0 | 4.03 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1411 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766586 -2588.7495 -2588.7495 -2278.5623 653.2309 -87.318241 -7401.5996 -2588.7495 0 766600 -2588.7548 -2588.7548 1279.3828 2481.4005 1307.2726 49.475388 -2588.7548 0 766700 -2588.756 -2588.756 -92.651264 -9.4700191 -346.31743 77.833654 -2588.756 0 766800 -2588.756 -2588.756 1.7014133 -4.161313 0.93242016 8.3331329 -2588.756 0 766900 -2588.756 -2588.756 2.9088496 3.7908819 6.3873915 -1.4517246 -2588.756 0 766937 -2588.756 -2588.756 -0.56295683 -0.03540189 -1.0013174 -0.65215116 -2588.756 0 Loop time of 0.749759 on 1 procs for 351 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 = -2588.74952812 -2588.75597334 -2588.75597334 Force two-norm initial, final = 5.22286 0.000966385 Force max component initial, final = 4.96872 0.000672122 Final line search alpha, max atom move = 1 0.000672122 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51036 | 0.51036 | 0.51036 | 0.0 | 68.07 Neigh | 0.13789 | 0.13789 | 0.13789 | 0.0 | 18.39 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 4.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.06956 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766937 -2589.2012 -2589.2012 -3746.9627 929.12431 -135.85994 -12034.152 -2589.2012 0 767000 -2589.218 -2589.218 171.47964 132.75382 -481.17356 862.85867 -2589.218 0 767100 -2589.2186 -2589.2186 -6.6121374 -5.8293517 -6.247859 -7.7592016 -2589.2186 0 767200 -2589.2186 -2589.2186 2.0156951 1.8601563 10.517692 -6.3307632 -2589.2186 0 767300 -2589.2186 -2589.2186 1.917401 1.2791546 3.1493928 1.3236557 -2589.2186 0 767400 -2589.2186 -2589.2186 0.067566487 0.25954323 0.056917244 -0.11376101 -2589.2186 0 767500 -2589.2186 -2589.2186 0.030848743 -0.0029629263 0.034187845 0.061321311 -2589.2186 0 767600 -2589.2186 -2589.2186 0.01051846 -0.0031757895 0.021100442 0.013630726 -2589.2186 0 767700 -2589.2186 -2589.2186 8.447676e-05 0.00047303542 -3.3339986e-05 -0.00018626516 -2589.2186 0 767762 -2589.2186 -2589.2186 3.1117576e-07 -1.0125997e-06 -2.0251718e-06 3.9712987e-06 -2589.2186 0 Loop time of 1.56058 on 1 procs for 825 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 = -2589.20122768 -2589.21864075 -2589.21864075 Force two-norm initial, final = 8.48603 3.09325e-09 Force max component initial, final = 8.07768 2.66563e-09 Final line search alpha, max atom move = 1 2.66563e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 76.08 Neigh | 0.1472 | 0.1472 | 0.1472 | 0.0 | 9.43 Comm | 0.063131 | 0.063131 | 0.063131 | 0.0 | 4.05 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.07 Other | | 0.1617 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 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 : 767762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767762 -2589.8385 -2589.8385 -4993.7159 1489.8718 -67.66938 -16403.35 -2589.8385 0 767800 -2589.87 -2589.87 83.739694 -76.008876 212.81092 114.41704 -2589.87 0 767900 -2589.8719 -2589.8719 -179.14254 -87.54174 -238.06142 -211.82445 -2589.8719 0 768000 -2589.8719 -2589.8719 -27.154919 -39.546246 -61.991166 20.072654 -2589.8719 0 768100 -2589.8719 -2589.8719 1.1301859 -2.5882822 3.8646416 2.1141983 -2589.8719 0 768200 -2589.8719 -2589.8719 -0.4925345 -1.8131443 0.70913165 -0.37359082 -2589.8719 0 768300 -2589.8719 -2589.8719 -0.16771649 -0.50575089 0.26220197 -0.25960056 -2589.8719 0 768350 -2589.8719 -2589.8719 -0.055342606 -0.072514476 -0.04189776 -0.051615584 -2589.8719 0 Loop time of 1.21392 on 1 procs for 588 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 = -2589.83849187 -2589.87193222 -2589.87193222 Force two-norm initial, final = 11.5907 9.26466e-05 Force max component initial, final = 11.0084 4.86518e-05 Final line search alpha, max atom move = 1 4.86518e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84368 | 0.84368 | 0.84368 | 0.0 | 69.50 Neigh | 0.20782 | 0.20782 | 0.20782 | 0.0 | 17.12 Comm | 0.050484 | 0.050484 | 0.050484 | 0.0 | 4.16 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.06 Other | | 0.111 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 178 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 : 768350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768350 -2590.6705 -2590.6705 -6560.9533 1538.0741 -221.85351 -20999.08 -2590.6705 0 768400 -2590.7235 -2590.7235 -185.96348 -257.60565 -104.49135 -195.79343 -2590.7235 0 768500 -2590.7259 -2590.7259 -101.80947 -94.239907 -150.01894 -61.169552 -2590.7259 0 768600 -2590.7259 -2590.7259 -105.76215 -96.213285 -69.356048 -151.71711 -2590.7259 0 768700 -2590.7259 -2590.7259 2.1464487 2.1307792 2.1279082 2.1806586 -2590.7259 0 768800 -2590.726 -2590.726 0.5160276 0.32146381 0.88380517 0.34281383 -2590.726 0 768849 -2590.726 -2590.726 0.019868509 -0.10424675 -0.13298494 0.29683721 -2590.726 0 Loop time of 1.02999 on 1 procs for 499 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 = -2590.67046237 -2590.72595015 -2590.72595015 Force two-norm initial, final = 14.8157 0.00042502 Force max component initial, final = 14.0891 0.000199159 Final line search alpha, max atom move = 1 0.000199159 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70903 | 0.70903 | 0.70903 | 0.0 | 68.84 Neigh | 0.1819 | 0.1819 | 0.1819 | 0.0 | 17.66 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 4.21 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.09495 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 147 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 : 768849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768849 -2591.7071 -2591.7071 -8101.5613 1587.5018 -347.92491 -25544.261 -2591.7071 0 768900 -2591.787 -2591.787 464.77621 520.34045 283.47949 590.50869 -2591.787 0 769000 -2591.7903 -2591.7903 -13.876458 -464.63185 207.03119 215.97128 -2591.7903 0 769100 -2591.7904 -2591.7904 -36.842987 -49.26858 -132.80835 71.547964 -2591.7904 0 769200 -2591.7904 -2591.7904 -7.6332682 -6.0080241 -6.233186 -10.658594 -2591.7904 0 769300 -2591.7904 -2591.7904 0.23568033 -0.26224001 0.16471459 0.80456641 -2591.7904 0 769389 -2591.7904 -2591.7904 -0.046638325 -0.013832975 -0.075018499 -0.051063499 -2591.7904 0 Loop time of 1.15255 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.70707064 -2591.79042469 -2591.79042469 Force two-norm initial, final = 18.01 6.63273e-05 Force max component initial, final = 17.1332 5.02993e-05 Final line search alpha, max atom move = 1 5.02993e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76022 | 0.76022 | 0.76022 | 0.0 | 65.96 Neigh | 0.23871 | 0.23871 | 0.23871 | 0.0 | 20.71 Comm | 0.049297 | 0.049297 | 0.049297 | 0.0 | 4.28 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.1035 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 204 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 : 769389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769389 -2592.9595 -2592.9595 -9487.0485 1528.3761 -195.23421 -29794.288 -2592.9595 0 769400 -2593.0519 -2593.0519 -7333.9789 -8268.438 -8142.1419 -5591.3567 -2593.0519 0 769500 -2593.0754 -2593.0754 -113.27805 -151.05047 -65.261099 -123.52259 -2593.0754 0 769600 -2593.0757 -2593.0757 -96.904307 -116.39428 -82.932636 -91.386004 -2593.0757 0 769700 -2593.0757 -2593.0757 18.900754 48.975336 -8.4280751 16.155002 -2593.0757 0 769800 -2593.0757 -2593.0757 -1.5814414 -0.78148119 -0.52272254 -3.4401206 -2593.0757 0 769900 -2593.0757 -2593.0757 -2.7928155 2.0680402 -5.7862732 -4.6602134 -2593.0757 0 770000 -2593.0757 -2593.0757 0.0022866505 0.0088748606 0.0012765668 -0.0032914761 -2593.0757 0 770100 -2593.0757 -2593.0757 7.1564216e-05 0.00015173485 0.00014317846 -8.022066e-05 -2593.0757 0 770174 -2593.0757 -2593.0757 2.9592152e-07 -1.071447e-06 6.4266532e-07 1.3165463e-06 -2593.0757 0 Loop time of 1.60525 on 1 procs for 785 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 = -2592.95947172 -2593.07567246 -2593.07567246 Force two-norm initial, final = 21.0063 1.24942e-09 Force max component initial, final = 19.9759 8.82698e-10 Final line search alpha, max atom move = 1 8.82698e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 68.26 Neigh | 0.31467 | 0.31467 | 0.31467 | 0.0 | 19.60 Comm | 0.061169 | 0.061169 | 0.061169 | 0.0 | 3.81 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.1326 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 218 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 : 770174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770174 -2594.4348 -2594.4348 -10811.436 1369.4351 -7.801395 -33795.942 -2594.4348 0 770200 -2594.5724 -2594.5724 88.507906 -7.0440221 1898.507 -1625.9393 -2594.5724 0 770300 -2594.5872 -2594.5872 -97.953364 124.03909 -324.4328 -93.466382 -2594.5872 0 770400 -2594.5881 -2594.5881 5.0136048 5.7510319 2.2201495 7.0696329 -2594.5881 0 770500 -2594.5881 -2594.5881 3.9595576 3.9919495 4.4697632 3.4169602 -2594.5881 0 770600 -2594.5881 -2594.5881 8.0416496 12.844944 3.8105295 7.469475 -2594.5881 0 770700 -2594.5881 -2594.5881 -0.038952742 -0.049808923 -0.099465506 0.032416204 -2594.5881 0 770800 -2594.5881 -2594.5881 -0.013203434 -0.018955809 -0.013564059 -0.007090433 -2594.5881 0 770900 -2594.5881 -2594.5881 -0.00010303582 7.1472863e-05 0.00034236467 -0.00072294498 -2594.5881 0 770972 -2594.5881 -2594.5881 4.5226476e-08 1.6028134e-08 2.9493143e-08 9.0158151e-08 -2594.5881 0 Loop time of 1.51025 on 1 procs for 798 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 = -2594.434837 -2594.5881495 -2594.5881495 Force two-norm initial, final = 23.8335 8.06917e-11 Force max component initial, final = 22.6486 6.04211e-11 Final line search alpha, max atom move = 1 6.04211e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 71.58 Neigh | 0.22523 | 0.22523 | 0.22523 | 0.0 | 14.91 Comm | 0.061026 | 0.061026 | 0.061026 | 0.0 | 4.04 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1419 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 196 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 : 770972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770972 -2596.1341 -2596.1341 -12366.205 575.74927 -10.878208 -37663.486 -2596.1341 0 771000 -2596.3072 -2596.3072 11.951813 556.59253 1184.1598 -1704.8968 -2596.3072 0 771100 -2596.3272 -2596.3272 144.87779 255.0182 203.90691 -24.291733 -2596.3272 0 771200 -2596.3276 -2596.3276 -17.778242 29.062801 -24.495312 -57.902216 -2596.3276 0 771300 -2596.3276 -2596.3276 2.5752845 6.3601076 11.004559 -9.6388135 -2596.3276 0 771400 -2596.3276 -2596.3276 0.029182361 -0.12383004 0.02151253 0.18986459 -2596.3276 0 771500 -2596.3276 -2596.3276 0.00099661709 6.2280699e-05 0.0014347804 0.0014927901 -2596.3276 0 771600 -2596.3276 -2596.3276 -3.1502018e-07 -7.9474756e-07 2.951632e-06 -3.1019449e-06 -2596.3276 0 771621 -2596.3276 -2596.3276 -1.6667654e-08 -3.9658579e-08 -1.9909856e-08 9.5654735e-09 -2596.3276 0 Loop time of 1.27739 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.13407031 -2596.32760426 -2596.32760426 Force two-norm initial, final = 26.5481 1.21669e-10 Force max component initial, final = 25.2274 3.16343e-11 Final line search alpha, max atom move = 1 3.16343e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87143 | 0.87143 | 0.87143 | 0.0 | 68.22 Neigh | 0.2389 | 0.2389 | 0.2389 | 0.0 | 18.70 Comm | 0.052934 | 0.052934 | 0.052934 | 0.0 | 4.14 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.06 Other | | 0.1132 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 213 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 : 771621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771621 -2598.0385 -2598.0385 -13273.766 -169.62799 494.63057 -40146.302 -2598.0385 0 771700 -2598.2634 -2598.2634 278.50106 573.52758 -177.54915 439.52476 -2598.2634 0 771800 -2598.2665 -2598.2665 13.64745 22.737362 70.185351 -51.980364 -2598.2665 0 771900 -2598.2666 -2598.2666 -34.390874 -1.2185507 -72.683937 -29.270135 -2598.2666 0 772000 -2598.2666 -2598.2666 51.529112 76.566875 29.283583 48.736879 -2598.2666 0 772100 -2598.2666 -2598.2666 -0.14436717 -0.13538179 -0.2903068 -0.0074129023 -2598.2666 0 772188 -2598.2666 -2598.2666 -0.15825542 -0.1434318 -0.078823964 -0.25251048 -2598.2666 0 Loop time of 1.13322 on 1 procs for 567 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 = -2598.03851281 -2598.26656451 -2598.26656451 Force two-norm initial, final = 28.3457 0.000204332 Force max component initial, final = 26.875 0.000169045 Final line search alpha, max atom move = 1 0.000169045 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74493 | 0.74493 | 0.74493 | 0.0 | 65.74 Neigh | 0.2292 | 0.2292 | 0.2292 | 0.0 | 20.23 Comm | 0.062258 | 0.062258 | 0.062258 | 0.0 | 5.49 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.05 Other | | 0.0961 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 198 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 : 772188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772188 -2600.0937 -2600.0937 -14304.168 -1546.3337 736.75546 -42102.926 -2600.0937 0 772200 -2600.2943 -2600.2943 1412.1917 2718.6046 -594.94498 2112.9154 -2600.2943 0 772300 -2600.3448 -2600.3448 -661.28894 107.43888 -1591.1691 -500.13663 -2600.3448 0 772400 -2600.3453 -2600.3453 -17.903898 -17.483586 -42.755642 6.5275352 -2600.3453 0 772500 -2600.3453 -2600.3453 11.530408 5.0984965 12.318281 17.174446 -2600.3453 0 772600 -2600.3453 -2600.3453 5.6653865 -0.25427111 1.910817 15.339614 -2600.3453 0 772700 -2600.3453 -2600.3453 0.77808544 -0.32691863 4.2921152 -1.6309403 -2600.3453 0 772774 -2600.3453 -2600.3453 -0.64146436 -0.48465437 -0.71062108 -0.72911763 -2600.3453 0 Loop time of 1.25739 on 1 procs for 586 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 = -2600.0936829 -2600.34530516 -2600.34530516 Force two-norm initial, final = 29.743 0.000970251 Force max component initial, final = 28.1678 0.000487829 Final line search alpha, max atom move = 1 0.000487829 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79918 | 0.79918 | 0.79918 | 0.0 | 63.56 Neigh | 0.30393 | 0.30393 | 0.30393 | 0.0 | 24.17 Comm | 0.051715 | 0.051715 | 0.051715 | 0.0 | 4.11 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.05 Other | | 0.1018 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 247 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 : 772774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772774 -2602.1965 -2602.1965 -14083.456 -3118.6852 1777.4797 -40909.162 -2602.1965 0 772800 -2602.4204 -2602.4204 -1607.7582 -4057.2167 -1493.0436 726.9856 -2602.4204 0 772900 -2602.4411 -2602.4411 -442.16086 848.27095 -1346.1753 -828.57826 -2602.4411 0 773000 -2602.4416 -2602.4416 -230.02134 -391.16861 -206.53175 -92.363652 -2602.4416 0 773100 -2602.4416 -2602.4416 86.82343 19.676106 141.55481 99.239378 -2602.4416 0 773200 -2602.4416 -2602.4416 -2.1190089 -2.259696 -4.8751441 0.77781326 -2602.4416 0 773300 -2602.4416 -2602.4416 0.21021215 1.1653462 -0.54078516 0.0060753993 -2602.4416 0 773377 -2602.4416 -2602.4416 -0.34350068 -0.59971547 0.09593141 -0.52671799 -2602.4416 0 Loop time of 2.04897 on 1 procs for 603 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 = -2602.19645154 -2602.44158985 -2602.44158985 Force two-norm initial, final = 29.0387 0.000584582 Force max component initial, final = 27.3522 0.000400696 Final line search alpha, max atom move = 1 0.000400696 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 74.68 Neigh | 0.27569 | 0.27569 | 0.27569 | 0.0 | 13.45 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 5.20 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.03 Other | | 0.1356 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 211 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 : 773377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773377 -2604.1615 -2604.1615 -13157.981 -5226.8987 3011.1356 -37258.18 -2604.1615 0 773400 -2604.3424 -2604.3424 -2866.2238 -8713.1062 4454.6721 -4340.2373 -2604.3424 0 773500 -2604.3631 -2604.3631 -379.01599 37.959664 -185.39556 -989.61208 -2604.3631 0 773600 -2604.3633 -2604.3633 -4.638158 -15.292387 4.7894309 -3.4115182 -2604.3633 0 773700 -2604.3633 -2604.3633 -1.946256 -13.198868 7.6068244 -0.2467249 -2604.3633 0 773800 -2604.3633 -2604.3633 -0.24169966 -1.0968851 -1.2904283 1.6622144 -2604.3633 0 773900 -2604.3633 -2604.3633 0.032195906 0.043483348 0.031870113 0.021234258 -2604.3633 0 774000 -2604.3633 -2604.3633 4.7612962e-06 6.3928716e-06 -9.1497961e-06 1.7040813e-05 -2604.3633 0 774100 -2604.3633 -2604.3633 -2.5069634e-07 -3.608112e-07 -5.4203228e-07 1.5075445e-07 -2604.3633 0 774104 -2604.3633 -2604.3633 -2.7624152e-06 -2.998594e-06 -4.5084533e-06 -7.8019844e-07 -2604.3633 0 Loop time of 1.62185 on 1 procs for 727 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 = -2604.16146311 -2604.36332876 -2604.36332876 Force two-norm initial, final = 26.6662 3.9368e-09 Force max component initial, final = 24.8966 3.01094e-09 Final line search alpha, max atom move = 1 3.01094e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 72.48 Neigh | 0.21959 | 0.21959 | 0.21959 | 0.0 | 13.54 Comm | 0.064907 | 0.064907 | 0.064907 | 0.0 | 4.00 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.1607 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 166 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 : 774104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774104 -2605.7423 -2605.7423 -10320.03 -7207.0125 4910.0832 -28663.16 -2605.7423 0 774200 -2605.8621 -2605.8621 1068.9966 1192.4479 983.41983 1031.1219 -2605.8621 0 774300 -2605.8638 -2605.8638 57.801341 66.230828 216.49694 -109.32375 -2605.8638 0 774400 -2605.8639 -2605.8639 -6.6924866 -28.649413 64.154167 -55.582213 -2605.8639 0 774500 -2605.8639 -2605.8639 -15.288178 -24.694316 8.5438113 -29.71403 -2605.8639 0 774600 -2605.8639 -2605.8639 8.556656 11.058234 -2.902486 17.51422 -2605.8639 0 774682 -2605.8639 -2605.8639 0.028903424 0.12460649 0.12057631 -0.15847252 -2605.8639 0 Loop time of 1.52698 on 1 procs for 578 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 = -2605.74229138 -2605.8639083 -2605.8639083 Force two-norm initial, final = 21.1469 0.000157408 Force max component initial, final = 19.1434 0.000105851 Final line search alpha, max atom move = 1 0.000105851 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 66.81 Neigh | 0.30702 | 0.30702 | 0.30702 | 0.0 | 20.11 Comm | 0.071382 | 0.071382 | 0.071382 | 0.0 | 4.67 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.05 Other | | 0.1275 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 224 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 : 774682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774682 -2606.6885 -2606.6885 -6579.5704 -9418.7275 6994.3859 -17314.37 -2606.6885 0 774700 -2606.7232 -2606.7232 -1339.2184 -1035.6546 -3000.2755 18.274775 -2606.7232 0 774800 -2606.7302 -2606.7302 83.537779 66.957572 132.99588 50.659889 -2606.7302 0 774900 -2606.7303 -2606.7303 -10.718943 -30.303534 7.5472577 -9.4005519 -2606.7303 0 775000 -2606.7303 -2606.7303 3.096417 10.926647 -2.3651151 0.72771906 -2606.7303 0 775100 -2606.7303 -2606.7303 3.7599778 3.0638891 3.0576139 5.1584305 -2606.7303 0 775200 -2606.7303 -2606.7303 -0.52902154 -2.1064537 0.64793013 -0.12854104 -2606.7303 0 775300 -2606.7303 -2606.7303 -0.087713405 -0.038430603 0.33761106 -0.56232067 -2606.7303 0 775400 -2606.7303 -2606.7303 0.30792151 0.46608169 0.1946416 0.26304126 -2606.7303 0 775500 -2606.7303 -2606.7303 0.014655107 0.028779132 0.024605291 -0.0094191008 -2606.7303 0 775600 -2606.7303 -2606.7303 0.0027144504 0.0053453118 0.0033395161 -0.00054147669 -2606.7303 0 775676 -2606.7303 -2606.7303 0.0042184449 0.0065040995 0.0017151441 0.004436091 -2606.7303 0 Loop time of 2.28452 on 1 procs for 994 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 = -2606.68850383 -2606.73030404 -2606.73030404 Force two-norm initial, final = 14.5368 5.48569e-06 Force max component initial, final = 11.5594 4.34193e-06 Final line search alpha, max atom move = 1 4.34193e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6552 | 1.6552 | 1.6552 | 0.0 | 72.45 Neigh | 0.26562 | 0.26562 | 0.26562 | 0.0 | 11.63 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 5.71 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.06 Other | | 0.2316 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 200 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 : 775676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775676 -2606.8881 -2606.8881 -1375.936 -9715.6657 8813.8392 -3225.9815 -2606.8881 0 775700 -2606.8906 -2606.8906 497.73871 562.79846 833.73552 96.682145 -2606.8906 0 775800 -2606.8908 -2606.8908 13.34567 -82.527772 4.869081 117.6957 -2606.8908 0 775900 -2606.8908 -2606.8908 -2.46265 0.84290763 -5.3580722 -2.8727854 -2606.8908 0 776000 -2606.8908 -2606.8908 -0.79288695 -1.500962 0.7356468 -1.6133456 -2606.8908 0 776100 -2606.8908 -2606.8908 -0.067271071 -0.065807158 -0.096268962 -0.039737093 -2606.8908 0 776200 -2606.8908 -2606.8908 -0.0028242812 -0.0035270896 -0.0020964428 -0.0028493112 -2606.8908 0 776300 -2606.8908 -2606.8908 -0.00029976538 -0.00044386205 -0.00034892605 -0.00010650805 -2606.8908 0 776394 -2606.8908 -2606.8908 2.9520249e-06 -4.1281431e-05 -9.6191013e-06 5.9756607e-05 -2606.8908 0 Loop time of 1.83228 on 1 procs for 718 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 = -2606.8880701 -2606.89078326 -2606.89078326 Force two-norm initial, final = 9.04669 4.91898e-08 Force max component initial, final = 6.48491 3.98859e-08 Final line search alpha, max atom move = 1 3.98859e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 76.91 Neigh | 0.15762 | 0.15762 | 0.15762 | 0.0 | 8.60 Comm | 0.059691 | 0.059691 | 0.059691 | 0.0 | 3.26 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.2046 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776394 -2606.4455 -2606.4455 3382.4109 -9358.0319 10272.853 9232.4114 -2606.4455 0 776400 -2606.4544 -2606.4544 3060.2927 1592.6104 6499.6109 1088.6569 -2606.4544 0 776500 -2606.458 -2606.458 -63.340907 -46.574528 -144.84046 1.3922714 -2606.458 0 776600 -2606.4581 -2606.4581 -12.994706 -18.395751 -15.684739 -4.9036277 -2606.4581 0 776700 -2606.4581 -2606.4581 -2.3327038 -2.0454708 -3.3339583 -1.6186823 -2606.4581 0 776800 -2606.4581 -2606.4581 -0.50220948 -0.59297898 0.43463181 -1.3482813 -2606.4581 0 776900 -2606.4581 -2606.4581 0.0012888119 0.2806222 -0.23957933 -0.037176436 -2606.4581 0 777000 -2606.4581 -2606.4581 7.7639218e-06 -0.0073134747 0.0056272064 0.0017095601 -2606.4581 0 777100 -2606.4581 -2606.4581 0.0047336791 0.0046263204 0.0047945122 0.0047802045 -2606.4581 0 777122 -2606.4581 -2606.4581 1.154475e-06 9.8068679e-05 -6.2173313e-05 -3.2431941e-05 -2606.4581 0 Loop time of 1.67684 on 1 procs for 728 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 = -2606.44550436 -2606.45808831 -2606.45808831 Force two-norm initial, final = 11.3528 6.08524e-07 Force max component initial, final = 6.85651 1.22769e-07 Final line search alpha, max atom move = 1 1.22769e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2397 | 1.2397 | 1.2397 | 0.0 | 73.93 Neigh | 0.18407 | 0.18407 | 0.18407 | 0.0 | 10.98 Comm | 0.060433 | 0.060433 | 0.060433 | 0.0 | 3.60 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.017125 | 0.017125 | 0.017125 | 0.0 | 1.02 Other | | 0.1753 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 125 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 : 777122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777122 -2605.6151 -2605.6151 6324.7692 -8333.8112 10118.146 17189.973 -2605.6151 0 777200 -2605.6532 -2605.6532 84.827605 -76.924667 271.1479 60.259588 -2605.6532 0 777300 -2605.6536 -2605.6536 -5.0272422 -7.0738565 -3.3818576 -4.6260125 -2605.6536 0 777400 -2605.6537 -2605.6537 -0.63519786 0.15387685 -1.3734257 -0.68604478 -2605.6537 0 777500 -2605.6537 -2605.6537 0.12962253 1.0690667 -1.0687613 0.38856223 -2605.6537 0 777600 -2605.6537 -2605.6537 0.028453002 0.033031142 -0.010649508 0.062977371 -2605.6537 0 777700 -2605.6537 -2605.6537 0.0018851441 0.00031110403 0.002809781 0.0025345473 -2605.6537 0 777800 -2605.6537 -2605.6537 3.9473804e-05 7.3600787e-05 2.4135865e-05 2.068476e-05 -2605.6537 0 777864 -2605.6537 -2605.6537 -3.5502843e-07 -5.3556756e-07 -2.7433482e-07 -2.5518291e-07 -2605.6537 0 Loop time of 1.81162 on 1 procs for 742 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 = -2605.61512433 -2605.65365282 -2605.65365282 Force two-norm initial, final = 15.0127 5.60332e-10 Force max component initial, final = 11.4745 3.5765e-10 Final line search alpha, max atom move = 1 3.5765e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3796 | 1.3796 | 1.3796 | 0.0 | 76.15 Neigh | 0.19344 | 0.19344 | 0.19344 | 0.0 | 10.68 Comm | 0.060006 | 0.060006 | 0.060006 | 0.0 | 3.31 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.05 Other | | 0.1774 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777864 -2604.6446 -2604.6446 7753.7266 -7027.5237 9315.0132 20973.69 -2604.6446 0 777900 -2604.6946 -2604.6946 -559.90888 -911.963 -544.25617 -223.50747 -2604.6946 0 778000 -2604.6985 -2604.6985 149.37334 388.51366 -54.419843 114.0262 -2604.6985 0 778100 -2604.6987 -2604.6987 -46.685209 -11.235216 -83.59527 -45.225141 -2604.6987 0 778200 -2604.6987 -2604.6987 0.050628136 -1.8441393 -0.10133567 2.0973594 -2604.6987 0 778300 -2604.6987 -2604.6987 0.01383848 -0.11290305 -0.093103141 0.24752163 -2604.6987 0 778400 -2604.6987 -2604.6987 0.0024137897 0.011658279 0.010224218 -0.014641128 -2604.6987 0 778421 -2604.6987 -2604.6987 -0.0078179268 -0.0094573397 -0.0059137166 -0.008082724 -2604.6987 0 Loop time of 1.24779 on 1 procs for 557 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 = -2604.64464342 -2604.69868487 -2604.69868487 Force two-norm initial, final = 16.7745 1.39809e-05 Force max component initial, final = 14.003 6.31684e-06 Final line search alpha, max atom move = 1 6.31684e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89355 | 0.89355 | 0.89355 | 0.0 | 71.61 Neigh | 0.17912 | 0.17912 | 0.17912 | 0.0 | 14.36 Comm | 0.050699 | 0.050699 | 0.050699 | 0.0 | 4.06 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.1235 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778421 -2603.7059 -2603.7059 7586.8906 -5899.0285 7944.4866 20715.214 -2603.7059 0 778500 -2603.7576 -2603.7576 -127.62985 -27.070576 -120.73587 -235.08311 -2603.7576 0 778600 -2603.7581 -2603.7581 13.306432 5.8290636 18.769959 15.320273 -2603.7581 0 778700 -2603.7581 -2603.7581 -1.8413677 -0.69452243 -1.8962323 -2.9333484 -2603.7581 0 778800 -2603.7581 -2603.7581 11.513522 2.587909 5.7610866 26.191571 -2603.7581 0 778900 -2603.7581 -2603.7581 1.7822482 3.2624665 3.3822801 -1.2980021 -2603.7581 0 779000 -2603.7581 -2603.7581 -0.29573122 -0.33832331 -0.67567555 0.12680521 -2603.7581 0 779097 -2603.7581 -2603.7581 -0.31704813 -0.60850827 -0.35850746 0.015871341 -2603.7581 0 Loop time of 1.54004 on 1 procs for 676 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 = -2603.70589548 -2603.75813144 -2603.75813144 Force two-norm initial, final = 16.0925 0.000519487 Force max component initial, final = 13.8339 0.000406523 Final line search alpha, max atom move = 1 0.000406523 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 69.76 Neigh | 0.25121 | 0.25121 | 0.25121 | 0.0 | 16.31 Comm | 0.062258 | 0.062258 | 0.062258 | 0.0 | 4.04 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1512 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 166 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 : 779097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779097 -2602.8952 -2602.8952 6704.7526 -4484.3055 6507.0322 18091.531 -2602.8952 0 779100 -2602.9018 -2602.9018 7619.9771 3415.2568 789.9307 18654.744 -2602.9018 0 779200 -2602.935 -2602.935 -36.39806 -57.793851 -50.80793 -0.59239998 -2602.935 0 779300 -2602.9352 -2602.9352 -40.446259 -64.909165 14.349117 -70.77873 -2602.9352 0 779400 -2602.9352 -2602.9352 -0.68156492 10.512694 -4.1300521 -8.4273366 -2602.9352 0 779500 -2602.9352 -2602.9352 -1.7398228 -7.6880544 -2.2979169 4.7665028 -2602.9352 0 779600 -2602.9352 -2602.9352 -0.21828902 -0.59054489 -0.2952435 0.23092134 -2602.9352 0 779700 -2602.9352 -2602.9352 -0.038271716 0.08552249 -0.016037382 -0.18430026 -2602.9352 0 779800 -2602.9352 -2602.9352 -0.43280867 -0.051328088 -0.39980351 -0.84729442 -2602.9352 0 779900 -2602.9352 -2602.9352 0.00017697002 0.00083720662 -0.0013318454 0.0010255488 -2602.9352 0 780000 -2602.9352 -2602.9352 -7.3580195e-05 -8.9739508e-05 -2.6592801e-05 -0.00010440828 -2602.9352 0 780003 -2602.9352 -2602.9352 -0.00010902403 -9.3874428e-05 -8.8327157e-05 -0.00014487051 -2602.9352 0 Loop time of 2.10001 on 1 procs for 906 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.89517989 -2602.93521422 -2602.93521422 Force two-norm initial, final = 13.8605 1.8727e-07 Force max component initial, final = 12.0848 9.67672e-08 Final line search alpha, max atom move = 1 9.67672e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 71.88 Neigh | 0.27005 | 0.27005 | 0.27005 | 0.0 | 12.86 Comm | 0.07909 | 0.07909 | 0.07909 | 0.0 | 3.77 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.06 Other | | 0.2399 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 192 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 : 780003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780003 -2602.2654 -2602.2654 5191.4413 -3215.5475 4695.132 14094.74 -2602.2654 0 780100 -2602.2899 -2602.2899 -480.10398 -121.48228 -591.91003 -726.91965 -2602.2899 0 780200 -2602.2899 -2602.2899 -21.271273 -9.5889449 -90.828781 36.603908 -2602.2899 0 780300 -2602.2899 -2602.2899 -1.6486721 -0.40418069 -2.8006845 -1.7411512 -2602.2899 0 780400 -2602.2899 -2602.2899 -0.90083409 0.59518611 -1.4506659 -1.8470225 -2602.2899 0 780500 -2602.2899 -2602.2899 0.63239204 0.70668059 0.71843077 0.47206475 -2602.2899 0 780600 -2602.2899 -2602.2899 0.00032020072 -0.00011986456 -0.0021191582 0.0031996249 -2602.2899 0 780700 -2602.2899 -2602.2899 9.3890638e-06 -1.4438236e-06 1.1970232e-05 1.7640783e-05 -2602.2899 0 780785 -2602.2899 -2602.2899 -3.4466283e-07 -7.5006849e-06 5.0245904e-06 1.4421059e-06 -2602.2899 0 Loop time of 1.7691 on 1 procs for 782 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 = -2602.26536859 -2602.28994358 -2602.28994358 Force two-norm initial, final = 10.6859 6.19645e-09 Force max component initial, final = 9.41712 5.0126e-09 Final line search alpha, max atom move = 1 5.0126e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 69.17 Neigh | 0.28128 | 0.28128 | 0.28128 | 0.0 | 15.90 Comm | 0.08762 | 0.08762 | 0.08762 | 0.0 | 4.95 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1755 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 165 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 : 780785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780785 -2601.8424 -2601.8424 3391.1518 -2326.8135 3033.1338 9467.1352 -2601.8424 0 780800 -2601.8519 -2601.8519 1215.7393 2613.9 2554.3151 -1520.9973 -2601.8519 0 780900 -2601.8537 -2601.8537 11.049676 53.173294 -19.103429 -0.92083677 -2601.8537 0 781000 -2601.8537 -2601.8537 -4.3287563 6.0119235 4.8592272 -23.85742 -2601.8537 0 781100 -2601.8537 -2601.8537 -24.338084 -29.900749 -37.601619 -5.511885 -2601.8537 0 781200 -2601.8537 -2601.8537 -0.021468385 -0.051653227 0.013267738 -0.026019667 -2601.8537 0 781300 -2601.8537 -2601.8537 -0.099123364 -0.25954371 -0.076030011 0.038203626 -2601.8537 0 781400 -2601.8537 -2601.8537 0.11342812 0.25185148 -0.11088409 0.19931696 -2601.8537 0 781439 -2601.8537 -2601.8537 0.055373353 0.07363992 0.15539707 -0.062916928 -2601.8537 0 Loop time of 1.19261 on 1 procs for 654 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 = -2601.84244636 -2601.85370023 -2601.85370023 Force two-norm initial, final = 7.17732 0.000140302 Force max component initial, final = 6.32641 0.000103855 Final line search alpha, max atom move = 1 0.000103855 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86167 | 0.86167 | 0.86167 | 0.0 | 72.25 Neigh | 0.1686 | 0.1686 | 0.1686 | 0.0 | 14.14 Comm | 0.048752 | 0.048752 | 0.048752 | 0.0 | 4.09 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.1126 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 150 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 : 781439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781439 -2601.6401 -2601.6401 1670.3877 -976.04185 1512.1573 4475.0478 -2601.6401 0 781500 -2601.6427 -2601.6427 252.08554 103.80376 -86.492318 738.94518 -2601.6427 0 781600 -2601.6428 -2601.6428 0.35916197 -0.10552665 2.616936 -1.4339235 -2601.6428 0 781700 -2601.6428 -2601.6428 -1.0084562 -1.8316788 -0.25213683 -0.94155283 -2601.6428 0 781800 -2601.6428 -2601.6428 1.7034851 3.0380065 -4.184231 6.2566799 -2601.6428 0 781864 -2601.6428 -2601.6428 0.17414123 0.16615928 0.066374969 0.28988946 -2601.6428 0 Loop time of 0.995631 on 1 procs for 425 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 = -2601.64011114 -2601.64280704 -2601.64280704 Force two-norm initial, final = 3.39898 0.000265403 Force max component initial, final = 2.99082 0.000193742 Final line search alpha, max atom move = 1 0.000193742 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64506 | 0.64506 | 0.64506 | 0.0 | 64.79 Neigh | 0.20608 | 0.20608 | 0.20608 | 0.0 | 20.70 Comm | 0.048586 | 0.048586 | 0.048586 | 0.0 | 4.88 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.09526 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781864 -2601.6617 -2601.6617 -61.15364 94.188359 -19.744019 -257.90526 -2601.6617 0 781900 -2601.6617 -2601.6617 -21.187294 -11.046523 -31.017003 -21.498356 -2601.6617 0 782000 -2601.6617 -2601.6617 0.66933713 0.98056758 1.1004087 -0.072964941 -2601.6617 0 782100 -2601.6617 -2601.6617 -0.69320296 -0.84788531 -1.1112194 -0.12050423 -2601.6617 0 782146 -2601.6617 -2601.6617 0.076078473 0.34693877 0.35075644 -0.46945979 -2601.6617 0 Loop time of 0.440602 on 1 procs for 282 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 = -2601.66172454 -2601.66173587 -2601.66173587 Force two-norm initial, final = 0.197111 0.000551204 Force max component initial, final = 0.172377 0.000313776 Final line search alpha, max atom move = 1 0.000313776 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35819 | 0.35819 | 0.35819 | 0.0 | 81.30 Neigh | 0.019782 | 0.019782 | 0.019782 | 0.0 | 4.49 Comm | 0.016848 | 0.016848 | 0.016848 | 0.0 | 3.82 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.07 Other | | 0.04541 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782146 -2601.9068 -2601.9068 -1998.8136 1002.2224 -1677.9274 -5320.7358 -2601.9068 0 782200 -2601.9102 -2601.9102 -56.702001 -62.246397 -78.322681 -29.536924 -2601.9102 0 782300 -2601.9103 -2601.9103 -13.453435 -93.305977 63.834461 -10.88879 -2601.9103 0 782400 -2601.9103 -2601.9103 -3.8933663 -29.743927 3.940517 14.123311 -2601.9103 0 782500 -2601.9103 -2601.9103 0.25910274 -0.20640633 0.49010766 0.4936069 -2601.9103 0 782600 -2601.9103 -2601.9103 -1.3845569 -1.55817 -1.3713176 -1.224183 -2601.9103 0 782700 -2601.9103 -2601.9103 0.019860885 0.025399211 0.028270761 0.0059126844 -2601.9103 0 782800 -2601.9103 -2601.9103 0.0035511571 0.0026628949 0.0019732471 0.0060173294 -2601.9103 0 782860 -2601.9103 -2601.9103 0.0018331116 0.0017862974 0.0023370473 0.0013759903 -2601.9103 0 Loop time of 1.31816 on 1 procs for 714 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 = -2601.90675551 -2601.91027955 -2601.91027955 Force two-norm initial, final = 3.97447 4.83145e-06 Force max component initial, final = 3.55624 1.56191e-06 Final line search alpha, max atom move = 1 1.56191e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94732 | 0.94732 | 0.94732 | 0.0 | 71.87 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 15.17 Comm | 0.050907 | 0.050907 | 0.050907 | 0.0 | 3.86 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.119 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 146 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 : 782860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782860 -2602.3699 -2602.3699 -3331.2532 2512.6281 -3035.891 -9470.4968 -2602.3699 0 782900 -2602.3814 -2602.3814 -236.64434 -220.54419 -418.55002 -70.838805 -2602.3814 0 783000 -2602.3822 -2602.3822 -5.0401406 -3.145013 6.6459556 -18.621364 -2602.3822 0 783100 -2602.3823 -2602.3823 -94.526309 -111.79845 -78.043628 -93.736846 -2602.3823 0 783200 -2602.3823 -2602.3823 -0.43165242 -2.5891874 -1.7238281 3.0180583 -2602.3823 0 783300 -2602.3823 -2602.3823 -0.47105896 -0.30396871 0.29609393 -1.4053021 -2602.3823 0 783400 -2602.3823 -2602.3823 -0.0026771615 0.0057198475 -0.007249956 -0.0065013761 -2602.3823 0 783483 -2602.3823 -2602.3823 0.00029359267 0.00043937887 0.00014285062 0.00029854851 -2602.3823 0 Loop time of 1.12491 on 1 procs for 623 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 = -2602.36993051 -2602.38225752 -2602.38225752 Force two-norm initial, final = 7.2144 4.15525e-07 Force max component initial, final = 6.32934 2.93597e-07 Final line search alpha, max atom move = 1 2.93597e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81433 | 0.81433 | 0.81433 | 0.0 | 72.39 Neigh | 0.14683 | 0.14683 | 0.14683 | 0.0 | 13.05 Comm | 0.045281 | 0.045281 | 0.045281 | 0.0 | 4.03 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.1177 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 132 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 : 783483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783483 -2603.0351 -2603.0351 -5049.6005 3182.3908 -4556.1817 -13775.011 -2603.0351 0 783500 -2603.0576 -2603.0576 1446.1277 -850.93724 1457.1992 3732.1212 -2603.0576 0 783600 -2603.0604 -2603.0604 -947.06009 -1312.9041 -1191.8758 -336.40037 -2603.0604 0 783700 -2603.0605 -2603.0605 35.384784 47.990511 14.953656 43.210185 -2603.0605 0 783800 -2603.0605 -2603.0605 22.330695 26.499513 -10.098659 50.591232 -2603.0605 0 783900 -2603.0605 -2603.0605 -0.55880533 -1.6878882 0.45036301 -0.43889077 -2603.0605 0 784000 -2603.0605 -2603.0605 0.014228529 0.063000907 0.040329477 -0.060644797 -2603.0605 0 784100 -2603.0605 -2603.0605 5.4278141e-05 9.6518281e-05 0.00017641345 -0.00011009731 -2603.0605 0 784183 -2603.0605 -2603.0605 -3.4066564e-06 -1.9337028e-05 1.3174915e-05 -4.0578565e-06 -2603.0605 0 Loop time of 1.37735 on 1 procs for 700 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 = -2603.0350968 -2603.0605312 -2603.0605312 Force two-norm initial, final = 10.4326 1.59232e-08 Force max component initial, final = 9.20497 1.29185e-08 Final line search alpha, max atom move = 1 1.29185e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 74.30 Neigh | 0.1709 | 0.1709 | 0.1709 | 0.0 | 12.41 Comm | 0.052697 | 0.052697 | 0.052697 | 0.0 | 3.83 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.06 Other | | 0.1295 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 154 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 : 784183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784183 -2603.8712 -2603.8712 -6155.2592 4355.6789 -5939.6367 -16881.82 -2603.8712 0 784200 -2603.9055 -2603.9055 363.32113 99.544718 81.596922 908.82176 -2603.9055 0 784300 -2603.9104 -2603.9104 -36.118122 -55.141066 -46.312368 -6.9009305 -2603.9104 0 784400 -2603.9105 -2603.9105 -33.217316 -31.647526 -65.720483 -2.2839377 -2603.9105 0 784500 -2603.9105 -2603.9105 -4.0811927 -19.297523 29.210294 -22.15635 -2603.9105 0 784600 -2603.9105 -2603.9105 0.51531664 0.32041215 0.18248301 1.0430548 -2603.9105 0 784671 -2603.9105 -2603.9105 0.0044915222 -0.041639492 0.012605758 0.0425083 -2603.9105 0 Loop time of 1.02657 on 1 procs for 488 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 = -2603.87119852 -2603.91046692 -2603.91046692 Force two-norm initial, final = 12.9332 6.97241e-05 Force max component initial, final = 11.2789 2.84014e-05 Final line search alpha, max atom move = 1 2.84014e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66604 | 0.66604 | 0.66604 | 0.0 | 64.88 Neigh | 0.22277 | 0.22277 | 0.22277 | 0.0 | 21.70 Comm | 0.055966 | 0.055966 | 0.055966 | 0.0 | 5.45 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.08107 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 174 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 : 784671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784671 -2604.8173 -2604.8173 -6989.6389 5375.839 -7299.9529 -19044.803 -2604.8173 0 784700 -2604.8629 -2604.8629 584.2359 -635.58897 1629.6 758.6967 -2604.8629 0 784800 -2604.8671 -2604.8671 3.0979397 23.871974 10.615422 -25.193577 -2604.8671 0 784900 -2604.8671 -2604.8671 59.185452 81.659028 32.315485 63.581842 -2604.8671 0 785000 -2604.8671 -2604.8671 -9.6111911 1.6910607 -13.229856 -17.294779 -2604.8671 0 785100 -2604.8671 -2604.8671 -0.13330281 -4.0722823 11.532119 -7.8597455 -2604.8671 0 785200 -2604.8671 -2604.8671 -0.98929786 -3.0378479 -0.4593319 0.52928623 -2604.8671 0 785300 -2604.8671 -2604.8671 -0.012263903 0.0017992098 -0.030993029 -0.0075978891 -2604.8671 0 785400 -2604.8671 -2604.8671 -0.00059112253 -0.00085478845 -0.00017275442 -0.00074582471 -2604.8671 0 785481 -2604.8671 -2604.8671 2.807599e-07 4.3527652e-07 9.5599974e-08 3.1140321e-07 -2604.8671 0 Loop time of 1.7525 on 1 procs for 810 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 = -2604.81729799 -2604.86712567 -2604.86712567 Force two-norm initial, final = 14.7759 8.09804e-10 Force max component initial, final = 12.7212 2.90636e-10 Final line search alpha, max atom move = 1 2.90636e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1799 | 1.1799 | 1.1799 | 0.0 | 67.33 Neigh | 0.27803 | 0.27803 | 0.27803 | 0.0 | 15.86 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 7.15 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.05 Other | | 0.1682 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 214 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 : 785481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785481 -2605.7705 -2605.7705 -6859.8829 6678.9546 -8466.3119 -18792.292 -2605.7705 0 785500 -2605.8137 -2605.8137 522.59887 -165.06154 3.4072917 1729.4509 -2605.8137 0 785600 -2605.8197 -2605.8197 225.78568 329.01186 132.4116 215.93358 -2605.8197 0 785700 -2605.8199 -2605.8199 6.7692772 13.88109 -0.37901232 6.8057536 -2605.8199 0 785800 -2605.8199 -2605.8199 -5.2565334 9.6373936 -23.843311 -1.5636825 -2605.8199 0 785900 -2605.8199 -2605.8199 2.6581561 -2.629846 4.5727109 6.0316034 -2605.8199 0 785949 -2605.8199 -2605.8199 0.15860868 0.1527349 0.039494447 0.28359669 -2605.8199 0 Loop time of 1.7684 on 1 procs for 468 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 = -2605.77046222 -2605.81990311 -2605.81990311 Force two-norm initial, final = 15.1305 0.000232201 Force max component initial, final = 12.5494 0.000189396 Final line search alpha, max atom move = 1 0.000189396 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 64.92 Neigh | 0.43132 | 0.43132 | 0.43132 | 0.0 | 24.39 Comm | 0.063373 | 0.063373 | 0.063373 | 0.0 | 3.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.03 Other | | 0.1249 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 198 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 : 785949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785949 -2606.5606 -2606.5606 -5486.5828 7920.6094 -9310.01 -15070.348 -2606.5606 0 786000 -2606.5922 -2606.5922 539.95259 504.44796 466.82955 648.58026 -2606.5922 0 786100 -2606.5939 -2606.5939 77.318228 69.366807 80.181761 82.406118 -2606.5939 0 786200 -2606.5939 -2606.5939 -31.153179 -121.63986 19.416054 8.7642677 -2606.5939 0 786300 -2606.5939 -2606.5939 2.1114108 1.1649021 3.0976031 2.0717272 -2606.5939 0 786400 -2606.5939 -2606.5939 -0.13074962 -0.15723961 -0.22930306 -0.0057061908 -2606.5939 0 786500 -2606.5939 -2606.5939 -0.011672383 -0.012618654 -0.0063376644 -0.016060829 -2606.5939 0 786600 -2606.5939 -2606.5939 -0.00098565781 -0.0019286869 -0.0013248799 0.00029659337 -2606.5939 0 786700 -2606.5939 -2606.5939 1.1857407e-05 1.1666645e-05 1.0490523e-05 1.3415052e-05 -2606.5939 0 786800 -2606.5939 -2606.5939 -9.7865155e-07 -3.8110848e-06 -2.2541955e-07 1.1005497e-06 -2606.5939 0 786900 -2606.5939 -2606.5939 -1.1797646e-07 2.3429492e-07 8.7534171e-08 -6.7575848e-07 -2606.5939 0 786997 -2606.5939 -2606.5939 -1.8896824e-07 -3.9592128e-08 -9.2065671e-08 -4.3524693e-07 -2606.5939 0 Loop time of 2.49848 on 1 procs for 1048 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 = -2606.56059502 -2606.59393505 -2606.59393505 Force two-norm initial, final = 13.4543 3.56875e-10 Force max component initial, final = 10.0614 2.90601e-10 Final line search alpha, max atom move = 1 2.90601e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9074 | 1.9074 | 1.9074 | 0.0 | 76.34 Neigh | 0.23527 | 0.23527 | 0.23527 | 0.0 | 9.42 Comm | 0.10912 | 0.10912 | 0.10912 | 0.0 | 4.37 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.06 Other | | 0.245 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 158 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 : 786997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786997 -2606.9542 -2606.9542 -2600.6528 9113.705 -9536.8297 -7378.8335 -2606.9542 0 787000 -2606.9564 -2606.9564 -58.430644 -3481.88 4225.739 -919.15096 -2606.9564 0 787100 -2606.9633 -2606.9633 524.33629 169.74027 840.97305 562.29554 -2606.9633 0 787200 -2606.9633 -2606.9633 -1.5055632 -2.7583927 -0.23599693 -1.5222999 -2606.9633 0 787300 -2606.9633 -2606.9633 0.72581753 4.8407724 6.6397214 -9.3030413 -2606.9633 0 787400 -2606.9633 -2606.9633 -0.12485722 -0.23021744 1.2095937 -1.3539479 -2606.9633 0 787500 -2606.9633 -2606.9633 -0.11954033 -0.1644891 -0.31904385 0.12491197 -2606.9633 0 787600 -2606.9633 -2606.9633 0.00621056 0.006368717 0.0011155103 0.011147453 -2606.9633 0 787700 -2606.9633 -2606.9633 -0.00050930285 0.00058379349 0.0018806852 -0.0039923872 -2606.9633 0 787800 -2606.9633 -2606.9633 -5.9202117e-08 8.9152261e-08 -2.0540533e-09 -2.6470456e-07 -2606.9633 0 787899 -2606.9633 -2606.9633 2.4573205e-08 -9.4611077e-08 1.3575164e-07 3.2579057e-08 -2606.9633 0 Loop time of 2.09007 on 1 procs for 902 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 = -2606.95417407 -2606.96329335 -2606.96329335 Force two-norm initial, final = 10.2468 1.17983e-10 Force max component initial, final = 6.36589 9.06269e-11 Final line search alpha, max atom move = 1 9.06269e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.605 | 1.605 | 1.605 | 0.0 | 76.79 Neigh | 0.17875 | 0.17875 | 0.17875 | 0.0 | 8.55 Comm | 0.072323 | 0.072323 | 0.072323 | 0.0 | 3.46 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.05 Other | | 0.2326 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 126 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 : 787899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787899 -2606.7094 -2606.7094 1947.9194 9859.7194 -8928.2305 4912.2694 -2606.7094 0 787900 -2606.711 -2606.711 -2229.6061 -1116.173 -2856.3729 -2716.2722 -2606.711 0 788000 -2606.714 -2606.714 -54.647091 21.283749 -101.71883 -83.506189 -2606.714 0 788100 -2606.714 -2606.714 5.5936736 2.8472256 6.0286473 7.9051478 -2606.714 0 788200 -2606.714 -2606.714 0.47840287 0.59268481 0.94068366 -0.098159868 -2606.714 0 788300 -2606.714 -2606.714 1.7536852 0.842443 3.0616476 1.3569649 -2606.714 0 788400 -2606.714 -2606.714 -0.014040787 0.029215746 -0.041366045 -0.029972063 -2606.714 0 788500 -2606.714 -2606.714 -0.016183121 0.025091309 -0.022974123 -0.05066655 -2606.714 0 788600 -2606.714 -2606.714 -0.00029819995 5.5637114e-06 -0.00034654096 -0.0005536226 -2606.714 0 788631 -2606.714 -2606.714 1.3991469e-05 4.4366487e-05 8.3605104e-06 -1.0752592e-05 -2606.714 0 Loop time of 1.55347 on 1 procs for 732 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 = -2606.70939746 -2606.71399442 -2606.71399442 Force two-norm initial, final = 9.53897 6.95335e-08 Force max component initial, final = 6.58085 2.96077e-08 Final line search alpha, max atom move = 1 2.96077e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1717 | 1.1717 | 1.1717 | 0.0 | 75.43 Neigh | 0.13463 | 0.13463 | 0.13463 | 0.0 | 8.67 Comm | 0.059498 | 0.059498 | 0.059498 | 0.0 | 3.83 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1864 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 102 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 : 788631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788631 -2605.6997 -2605.6997 7464.3868 9629.356 -7533.2485 20297.053 -2605.6997 0 788700 -2605.7521 -2605.7521 -122.03829 92.431941 217.33317 -675.87999 -2605.7521 0 788800 -2605.7531 -2605.7531 -5.69562 -35.52356 18.632785 -0.19608457 -2605.7531 0 788900 -2605.7531 -2605.7531 6.80931 -8.6271049 39.50981 -10.454775 -2605.7531 0 789000 -2605.7531 -2605.7531 -2.839622 -5.4883929 -0.71573779 -2.3147352 -2605.7531 0 789100 -2605.7531 -2605.7531 1.2613246 1.0965269 -0.082034043 2.7694809 -2605.7531 0 789200 -2605.7531 -2605.7531 1.3086612 -0.25567514 1.4374557 2.7442031 -2605.7531 0 789300 -2605.7531 -2605.7531 0.66429954 1.1952353 0.22486381 0.57279952 -2605.7531 0 789400 -2605.7531 -2605.7531 -0.054502395 0.60264107 0.36135541 -1.1275037 -2605.7531 0 789500 -2605.7531 -2605.7531 -0.099512924 0.087002048 -0.18628809 -0.19925273 -2605.7531 0 789600 -2605.7531 -2605.7531 -0.058043045 -0.18066328 0.062214559 -0.055680416 -2605.7531 0 789700 -2605.7531 -2605.7531 0.083742852 0.15169204 0.11556561 -0.016029089 -2605.7531 0 789800 -2605.7531 -2605.7531 2.5405153e-05 0.00091894278 -0.0013348215 0.00049209418 -2605.7531 0 789900 -2605.7531 -2605.7531 -1.7105669e-06 -1.7191422e-06 -1.9667015e-06 -1.4458571e-06 -2605.7531 0 789906 -2605.7531 -2605.7531 2.9155548e-07 -2.2253762e-07 2.2668736e-07 8.705167e-07 -2605.7531 0 Loop time of 2.88112 on 1 procs for 1275 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 = -2605.69969692 -2605.75313626 -2605.75313626 Force two-norm initial, final = 16.5652 1.02729e-09 Force max component initial, final = 13.5481 5.81019e-10 Final line search alpha, max atom move = 1 5.81019e-10 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2023 | 2.2023 | 2.2023 | 0.0 | 76.44 Neigh | 0.19457 | 0.19457 | 0.19457 | 0.0 | 6.75 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 3.98 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.06 Other | | 0.3677 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 125 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 : 789906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789906 -2604.0268 -2604.0268 12717.247 8422.6438 -5570.68 35299.777 -2604.0268 0 790000 -2604.1758 -2604.1758 352.6218 -26.686866 1031.9722 52.580096 -2604.1758 0 790100 -2604.1763 -2604.1763 -78.58527 -180.81313 -24.992707 -29.949974 -2604.1763 0 790200 -2604.1763 -2604.1763 10.070455 -41.684076 -7.7565314 79.651972 -2604.1763 0 790300 -2604.1764 -2604.1764 7.6783419 -14.231754 12.949636 24.317144 -2604.1764 0 790400 -2604.1764 -2604.1764 13.753704 5.8876248 12.030029 23.343459 -2604.1764 0 790500 -2604.1764 -2604.1764 -0.83286344 -2.0680088 0.11928338 -0.54986493 -2604.1764 0 790600 -2604.1764 -2604.1764 3.9007094e-05 -2.8623269e-05 0.00010804903 3.7595517e-05 -2604.1764 0 790700 -2604.1764 -2604.1764 -7.4862771e-07 -1.0519894e-06 -2.8844612e-06 1.6905674e-06 -2604.1764 0 790717 -2604.1764 -2604.1764 -3.2434269e-07 1.1511064e-06 1.091887e-08 -2.1350534e-06 -2604.1764 0 Loop time of 1.52299 on 1 procs for 811 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 = -2604.02680467 -2604.17635541 -2604.17635541 Force two-norm initial, final = 25.9463 1.67969e-09 Force max component initial, final = 23.5678 1.42531e-09 Final line search alpha, max atom move = 1 1.42531e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 71.95 Neigh | 0.22322 | 0.22322 | 0.22322 | 0.0 | 14.66 Comm | 0.062426 | 0.062426 | 0.062426 | 0.0 | 4.10 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.1405 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 197 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 : 790717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790717 -2601.9673 -2601.9673 16372.588 6256.643 -3666.3886 46527.51 -2601.9673 0 790800 -2602.208 -2602.208 -837.7708 -1203.6263 -1449.7563 140.07013 -2602.208 0 790900 -2602.2106 -2602.2106 -7.7065914 -8.749408 -4.9391722 -9.431194 -2602.2106 0 791000 -2602.2107 -2602.2107 -3.5622081 -3.5425594 -5.4068961 -1.7371687 -2602.2107 0 791100 -2602.2107 -2602.2107 65.720831 96.889924 37.810084 62.462486 -2602.2107 0 791200 -2602.2107 -2602.2107 0.39889604 1.9267822 0.21671413 -0.94680818 -2602.2107 0 791300 -2602.2107 -2602.2107 -0.059913986 -0.17887876 -0.1438421 0.1429789 -2602.2107 0 791400 -2602.2107 -2602.2107 -0.0055100745 -0.013755004 -0.0044965906 0.0017213711 -2602.2107 0 791500 -2602.2107 -2602.2107 -5.7536069e-05 -7.4179911e-05 -0.00010000844 1.5801409e-06 -2602.2107 0 791557 -2602.2107 -2602.2107 -2.2746671e-07 -3.331113e-07 -1.2213803e-07 -2.2715079e-07 -2602.2107 0 Loop time of 1.54299 on 1 procs for 840 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 = -2601.96725491 -2602.21065834 -2602.21065834 Force two-norm initial, final = 33.3306 3.3151e-10 Force max component initial, final = 31.0764 2.22623e-10 Final line search alpha, max atom move = 1 2.22623e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 71.04 Neigh | 0.22491 | 0.22491 | 0.22491 | 0.0 | 14.58 Comm | 0.064978 | 0.064978 | 0.064978 | 0.0 | 4.21 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.06 Other | | 0.1559 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 202 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 : 791557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791557 -2599.8076 -2599.8076 17903.488 3836.8759 -2145.9266 52019.514 -2599.8076 0 791600 -2600.0842 -2600.0842 484.93063 -62.537101 1188.0817 329.24733 -2600.0842 0 791700 -2600.0997 -2600.0997 114.72064 397.26818 288.90846 -342.01472 -2600.0997 0 791800 -2600.0998 -2600.0998 -105.46285 -274.79567 29.100545 -70.693415 -2600.0998 0 791900 -2600.0999 -2600.0999 6.2126159 -23.514695 43.008793 -0.85625093 -2600.0999 0 792000 -2600.0999 -2600.0999 -0.67336836 -0.74871417 -0.59201835 -0.67937256 -2600.0999 0 792100 -2600.0999 -2600.0999 -0.043562532 0.093265058 0.01893931 -0.24289196 -2600.0999 0 792200 -2600.0999 -2600.0999 -0.0020972108 -0.0088288849 -0.013080108 0.01561736 -2600.0999 0 792209 -2600.0999 -2600.0999 0.030072436 0.034189247 0.010885927 0.045142133 -2600.0999 0 Loop time of 1.20113 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.80755001 -2600.09986553 -2600.09986553 Force two-norm initial, final = 36.9539 3.96968e-05 Force max component initial, final = 34.7629 3.01642e-05 Final line search alpha, max atom move = 1 3.01642e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81132 | 0.81132 | 0.81132 | 0.0 | 67.55 Neigh | 0.23269 | 0.23269 | 0.23269 | 0.0 | 19.37 Comm | 0.051518 | 0.051518 | 0.051518 | 0.0 | 4.29 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.05 Other | | 0.1048 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 216 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 : 792209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792209 -2597.7334 -2597.7334 17772.038 1525.6123 -1072.9293 52863.432 -2597.7334 0 792300 -2598.0255 -2598.0255 -88.299704 92.049565 -140.86076 -216.08792 -2598.0255 0 792400 -2598.0275 -2598.0275 16.496933 -75.614448 28.746876 96.358371 -2598.0275 0 792500 -2598.0276 -2598.0276 -15.743616 -39.191456 34.575269 -42.614662 -2598.0276 0 792600 -2598.0276 -2598.0276 -2.9323064 -5.3167426 -5.811966 2.3317896 -2598.0276 0 792700 -2598.0276 -2598.0276 9.0322686 10.477472 9.8170848 6.802249 -2598.0276 0 792800 -2598.0276 -2598.0276 0.11138365 0.33792871 -0.17316601 0.16938825 -2598.0276 0 792900 -2598.0276 -2598.0276 7.1451271e-05 0.0047101911 -0.0049280411 0.00043220373 -2598.0276 0 793000 -2598.0276 -2598.0276 -1.3678997e-06 -2.9627894e-06 -2.1532763e-06 1.0123665e-06 -2598.0276 0 793093 -2598.0276 -2598.0276 1.9561897e-08 8.7764961e-08 -6.9428282e-08 4.0349013e-08 -2598.0276 0 Loop time of 1.56433 on 1 procs for 884 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 = -2597.73344339 -2598.02760199 -2598.02760199 Force two-norm initial, final = 37.4097 1.17519e-10 Force max component initial, final = 35.3477 5.87284e-11 Final line search alpha, max atom move = 1 5.87284e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 71.32 Neigh | 0.23833 | 0.23833 | 0.23833 | 0.0 | 15.24 Comm | 0.065919 | 0.065919 | 0.065919 | 0.0 | 4.21 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.1434 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 222 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 : 793093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793093 -2595.8442 -2595.8442 16645.155 15.127967 -401.603 50321.94 -2595.8442 0 793100 -2596.0255 -2596.0255 7010.1837 5211.9842 4173.2585 11645.308 -2596.0255 0 793200 -2596.1066 -2596.1066 -191.80004 -279.54116 -240.95209 -54.906859 -2596.1066 0 793300 -2596.1071 -2596.1071 39.935752 -134.73931 108.92594 145.62062 -2596.1071 0 793400 -2596.1071 -2596.1071 -12.995858 -2.7922703 -16.731443 -19.463862 -2596.1071 0 793500 -2596.1071 -2596.1071 -1.3738412 -2.4561071 -6.4540512 4.7886348 -2596.1071 0 793600 -2596.1071 -2596.1071 0.32876377 0.48149788 -0.41607628 0.92086972 -2596.1071 0 793700 -2596.1071 -2596.1071 0.042198905 -0.03095081 0.046475467 0.11107206 -2596.1071 0 793800 -2596.1071 -2596.1071 -0.011060046 -0.0095333742 0.011932774 -0.035579536 -2596.1071 0 793900 -2596.1071 -2596.1071 1.0207794e-05 -0.00020548381 -8.3717883e-05 0.00031982508 -2596.1071 0 794000 -2596.1071 -2596.1071 6.0259512e-07 1.2257792e-06 -3.0438223e-06 3.6258285e-06 -2596.1071 0 794065 -2596.1071 -2596.1071 -3.4790137e-08 -1.9198072e-07 -2.3863029e-07 3.262406e-07 -2596.1071 0 Loop time of 2.01311 on 1 procs for 972 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 = -2595.84419875 -2596.10714918 -2596.10714918 Force two-norm initial, final = 35.5549 3.74731e-10 Force max component initial, final = 33.6692 2.1827e-10 Final line search alpha, max atom move = 1 2.1827e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 74.57 Neigh | 0.2343 | 0.2343 | 0.2343 | 0.0 | 11.64 Comm | 0.072301 | 0.072301 | 0.072301 | 0.0 | 3.59 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.05 Other | | 0.204 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 220 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 : 794065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794065 -2594.1735 -2594.1735 14967.299 -1043.4417 -61.633369 46006.972 -2594.1735 0 794100 -2594.3799 -2594.3799 5520.9958 11595.302 1246.744 3720.9411 -2594.3799 0 794200 -2594.3917 -2594.3917 269.13949 436.7025 132.0611 238.65486 -2594.3917 0 794300 -2594.3918 -2594.3918 -16.975461 -13.625912 -86.447788 49.147318 -2594.3918 0 794400 -2594.3918 -2594.3918 0.11824555 -5.6237864 -2.5409815 8.5195045 -2594.3918 0 794500 -2594.3918 -2594.3918 0.17094072 1.5048915 -1.9134113 0.921342 -2594.3918 0 794600 -2594.3918 -2594.3918 0.043680819 0.0426499 0.13847896 -0.0500864 -2594.3918 0 794671 -2594.3918 -2594.3918 -0.004733866 -0.0022752545 -0.0051380166 -0.006788327 -2594.3918 0 Loop time of 1.44519 on 1 procs for 606 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 = -2594.17348731 -2594.39183068 -2594.39183068 Force two-norm initial, final = 32.4729 5.9079e-06 Force max component initial, final = 30.8006 4.54451e-06 Final line search alpha, max atom move = 1 4.54451e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99583 | 0.99583 | 0.99583 | 0.0 | 68.91 Neigh | 0.25402 | 0.25402 | 0.25402 | 0.0 | 17.58 Comm | 0.0547 | 0.0547 | 0.0547 | 0.0 | 3.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.05 Other | | 0.1397 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 207 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 : 794671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794671 -2594.1945 -2594.1945 1613.9017 487.71605 -536.04209 4890.031 -2594.1945 0 794700 -2594.197 -2594.197 92.015657 164.30033 -122.54871 234.29534 -2594.197 0 794800 -2594.1972 -2594.1972 -17.788682 -17.315145 -4.1629413 -31.887959 -2594.1972 0 794900 -2594.1972 -2594.1972 4.7326196 10.19783 -1.5554681 5.5554971 -2594.1972 0 795000 -2594.1972 -2594.1972 1.3499154 1.6794313 0.92487098 1.4454439 -2594.1972 0 795100 -2594.1972 -2594.1972 0.29863683 -0.3240838 0.4607929 0.7592014 -2594.1972 0 795200 -2594.1972 -2594.1972 -0.012391486 -0.0039201829 -0.0020040177 -0.031250259 -2594.1972 0 795257 -2594.1972 -2594.1972 0.0092121185 0.01291927 0.0078325339 0.0068845512 -2594.1972 0 Loop time of 1.22732 on 1 procs for 586 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.19445787 -2594.19721948 -2594.19721948 Force two-norm initial, final = 3.48004 1.22557e-05 Force max component initial, final = 3.27561 8.65458e-06 Final line search alpha, max atom move = 1 8.65458e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90718 | 0.90718 | 0.90718 | 0.0 | 73.92 Neigh | 0.14478 | 0.14478 | 0.14478 | 0.0 | 11.80 Comm | 0.052204 | 0.052204 | 0.052204 | 0.0 | 4.25 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.06 Other | | 0.1222 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795257 -2592.5406 -2592.5406 13122.488 -1478.4042 24.001052 40821.866 -2592.5406 0 795300 -2592.7043 -2592.7043 -987.61148 -1969.7653 -1002.8874 9.81823 -2592.7043 0 795400 -2592.7116 -2592.7116 -112.15488 -47.222826 -88.528196 -200.7136 -2592.7116 0 795500 -2592.7117 -2592.7117 12.219683 14.400312 -2.060931 24.319667 -2592.7117 0 795600 -2592.7117 -2592.7117 2.7064715 -0.12653603 2.7119014 5.5340491 -2592.7117 0 795700 -2592.7117 -2592.7117 1.4344694 2.0344588 -0.44522128 2.7141706 -2592.7117 0 795800 -2592.7117 -2592.7117 -0.00086343628 0.0067846764 -0.0037631132 -0.005611872 -2592.7117 0 795900 -2592.7117 -2592.7117 -4.7314628e-05 -0.00025457629 1.7852135e-06 0.00011084719 -2592.7117 0 795941 -2592.7117 -2592.7117 7.8665352e-06 9.1628407e-06 8.6737047e-07 1.3569395e-05 -2592.7117 0 Loop time of 2.00829 on 1 procs for 684 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 = -2592.54061854 -2592.71174629 -2592.71174629 Force two-norm initial, final = 28.7876 1.52941e-08 Force max component initial, final = 27.3466 9.09007e-09 Final line search alpha, max atom move = 1 9.09007e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 68.41 Neigh | 0.35958 | 0.35958 | 0.35958 | 0.0 | 17.90 Comm | 0.083903 | 0.083903 | 0.083903 | 0.0 | 4.18 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.04 Other | | 0.1901 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 183 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 : 795941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795941 -2591.3306 -2591.3306 10972.281 -1926.4368 64.655659 34778.625 -2591.3306 0 796000 -2591.4527 -2591.4527 -1142.8666 -278.38374 -1727.0213 -1423.1948 -2591.4527 0 796100 -2591.4563 -2591.4563 -16.743974 -28.068776 -8.682042 -13.481105 -2591.4563 0 796200 -2591.4563 -2591.4563 16.651593 -1.0956959 33.66261 17.387864 -2591.4563 0 796300 -2591.4563 -2591.4563 -0.62240401 -5.4023523 -2.5273851 6.0625253 -2591.4563 0 796400 -2591.4563 -2591.4563 0.72638375 0.6178429 0.5840013 0.97730706 -2591.4563 0 796500 -2591.4563 -2591.4563 -0.35976698 -1.0243245 0.30756163 -0.36253812 -2591.4563 0 796584 -2591.4563 -2591.4563 -0.13011847 0.0018177141 -0.26198008 -0.13019303 -2591.4563 0 Loop time of 1.64919 on 1 procs for 643 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 = -2591.33061902 -2591.45630978 -2591.45630978 Force two-norm initial, final = 24.5347 0.00021003 Force max component initial, final = 23.3102 0.000175661 Final line search alpha, max atom move = 1 0.000175661 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 67.08 Neigh | 0.3366 | 0.3366 | 0.3366 | 0.0 | 20.41 Comm | 0.063438 | 0.063438 | 0.063438 | 0.0 | 3.85 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.1417 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 218 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 : 796584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796584 -2590.3337 -2590.3337 8984.6511 -2039.7746 151.02741 28842.7 -2590.3337 0 796600 -2590.4083 -2590.4083 1732.7406 2961.816 1205.3285 1031.0772 -2590.4083 0 796700 -2590.4211 -2590.4211 -45.418274 3.1730782 -24.169807 -115.25809 -2590.4211 0 796800 -2590.4212 -2590.4212 4.1778485 -20.955228 -17.66857 51.157344 -2590.4212 0 796900 -2590.4212 -2590.4212 -6.9264781 -21.184515 -18.899152 19.304233 -2590.4212 0 797000 -2590.4212 -2590.4212 0.63154433 1.1040968 2.2332093 -1.4426731 -2590.4212 0 797100 -2590.4212 -2590.4212 0.049477184 0.030798907 0.092492442 0.025140203 -2590.4212 0 797200 -2590.4212 -2590.4212 0.011343139 0.015127494 0.043150023 -0.024248098 -2590.4212 0 797248 -2590.4212 -2590.4212 0.018572593 0.0078244423 0.02994171 0.017951628 -2590.4212 0 Loop time of 1.63586 on 1 procs for 664 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 = -2590.33374121 -2590.4212129 -2590.4212129 Force two-norm initial, final = 20.3551 2.56431e-05 Force max component initial, final = 19.3404 2.00841e-05 Final line search alpha, max atom move = 1 2.00841e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 67.20 Neigh | 0.32656 | 0.32656 | 0.32656 | 0.0 | 19.96 Comm | 0.062495 | 0.062495 | 0.062495 | 0.0 | 3.82 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.05 Other | | 0.1465 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 194 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 : 797248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797248 -2589.5388 -2589.5388 7154.8166 -1818.6655 194.81383 23088.302 -2589.5388 0 797300 -2589.5937 -2589.5937 -1670.5362 -1794.6924 -716.12321 -2500.7929 -2589.5937 0 797400 -2589.5955 -2589.5955 -46.78376 -49.230926 -137.31086 46.190506 -2589.5955 0 797500 -2589.5956 -2589.5956 -9.0999562 -13.735746 2.4041065 -15.968229 -2589.5956 0 797600 -2589.5956 -2589.5956 -2.0474578 -3.8451504 -2.2400017 -0.057221332 -2589.5956 0 797700 -2589.5956 -2589.5956 -0.2708649 -0.18409828 -0.2614302 -0.36706623 -2589.5956 0 797800 -2589.5956 -2589.5956 -0.36510316 -0.43645027 -0.37986893 -0.27899029 -2589.5956 0 797900 -2589.5956 -2589.5956 -0.0062242117 -0.0066993505 -0.0035276903 -0.0084455942 -2589.5956 0 797977 -2589.5956 -2589.5956 0.0046471206 0.0041727018 0.004471457 0.0052972029 -2589.5956 0 Loop time of 1.71115 on 1 procs for 729 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 = -2589.53878685 -2589.59556523 -2589.59556523 Force two-norm initial, final = 16.2959 5.51567e-06 Force max component initial, final = 15.4877 3.55339e-06 Final line search alpha, max atom move = 1 3.55339e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 69.63 Neigh | 0.28982 | 0.28982 | 0.28982 | 0.0 | 16.94 Comm | 0.067691 | 0.067691 | 0.067691 | 0.0 | 3.96 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.05 Other | | 0.161 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 186 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 : 797977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797977 -2588.9351 -2588.9351 5362.7851 -1452.8579 20.209454 17521.004 -2588.9351 0 798000 -2588.9645 -2588.9645 -1389.522 -1297.033 -3338.1445 466.61143 -2588.9645 0 798100 -2588.9683 -2588.9683 -218.63967 -382.54521 0.764418 -274.13821 -2588.9683 0 798200 -2588.9683 -2588.9683 -9.1433934 -2.0062204 -21.117654 -4.3063053 -2588.9683 0 798300 -2588.9683 -2588.9683 2.5862444 4.489909 -0.66316062 3.9319849 -2588.9683 0 798400 -2588.9683 -2588.9683 -0.2084006 -0.075096244 -0.026244953 -0.5238606 -2588.9683 0 798437 -2588.9683 -2588.9683 -0.018725731 -0.007953664 -0.011047904 -0.037175625 -2588.9683 0 Loop time of 1.04074 on 1 procs for 460 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 = -2588.93511265 -2588.96834651 -2588.96834651 Force two-norm initial, final = 12.3657 3.90816e-05 Force max component initial, final = 11.7568 2.49454e-05 Final line search alpha, max atom move = 1 2.49454e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73559 | 0.73559 | 0.73559 | 0.0 | 70.68 Neigh | 0.16163 | 0.16163 | 0.16163 | 0.0 | 15.53 Comm | 0.04218 | 0.04218 | 0.04218 | 0.0 | 4.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.1006 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 124 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 : 798437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798437 -2588.5142 -2588.5142 3631.6943 -1196.6291 58.088811 12033.623 -2588.5142 0 798500 -2588.53 -2588.53 -208.39069 -345.6021 62.694223 -342.26418 -2588.53 0 798600 -2588.5304 -2588.5304 -95.757352 -91.341955 -139.55208 -56.378018 -2588.5304 0 798700 -2588.5304 -2588.5304 10.742694 12.76281 17.873219 1.5920543 -2588.5304 0 798800 -2588.5304 -2588.5304 3.3150221 7.1851244 -0.88325469 3.6431965 -2588.5304 0 798900 -2588.5304 -2588.5304 -0.61766708 -0.41628078 -0.96122171 -0.47549875 -2588.5304 0 799000 -2588.5304 -2588.5304 0.0056521374 0.010914905 0.00091198743 0.0051295192 -2588.5304 0 799100 -2588.5304 -2588.5304 8.6593913e-07 -5.1244457e-06 6.5319236e-06 1.1903395e-06 -2588.5304 0 799165 -2588.5304 -2588.5304 -4.3099065e-06 7.1404478e-06 -1.334665e-05 -6.7235171e-06 -2588.5304 0 Loop time of 1.53043 on 1 procs for 728 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.51422533 -2588.53037551 -2588.53037551 Force two-norm initial, final = 8.51075 1.11478e-08 Force max component initial, final = 8.07665 8.95926e-09 Final line search alpha, max atom move = 1 8.95926e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 73.41 Neigh | 0.18772 | 0.18772 | 0.18772 | 0.0 | 12.27 Comm | 0.0619 | 0.0619 | 0.0619 | 0.0 | 4.04 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.1562 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 150 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 : 799165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799165 -2588.2702 -2588.2702 2041.8001 -703.75507 -58.56918 6887.7246 -2588.2702 0 799200 -2588.2753 -2588.2753 -41.637223 -361.51707 441.00008 -204.39468 -2588.2753 0 799300 -2588.2757 -2588.2757 -15.45085 -12.102076 -15.609877 -18.640596 -2588.2757 0 799400 -2588.2757 -2588.2757 1.4932111 1.5802658 1.3561349 1.5432327 -2588.2757 0 799500 -2588.2757 -2588.2757 3.4175241 -0.19414956 2.3156987 8.131023 -2588.2757 0 799600 -2588.2757 -2588.2757 0.55654788 1.24624 0.58306663 -0.15966302 -2588.2757 0 799700 -2588.2757 -2588.2757 0.07617308 0.16518432 0.12539807 -0.062063149 -2588.2757 0 799800 -2588.2757 -2588.2757 0.00056121965 0.00055990639 0.0011267667 -3.014116e-06 -2588.2757 0 799885 -2588.2757 -2588.2757 -1.399744e-05 -2.6641455e-05 7.2064243e-06 -2.255729e-05 -2588.2757 0 Loop time of 1.76108 on 1 procs for 720 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 = -2588.27022933 -2588.27567908 -2588.27567908 Force two-norm initial, final = 4.87597 4.5813e-08 Force max component initial, final = 4.62363 1.78859e-08 Final line search alpha, max atom move = 1 1.78859e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 75.48 Neigh | 0.17737 | 0.17737 | 0.17737 | 0.0 | 10.07 Comm | 0.057923 | 0.057923 | 0.057923 | 0.0 | 3.29 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.1955 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799885 -2588.1997 -2588.1997 765.69207 84.564328 28.564669 2183.9472 -2588.1997 0 799900 -2588.2001 -2588.2001 -667.32203 -639.37963 -618.91272 -743.67373 -2588.2001 0 800000 -2588.2002 -2588.2002 43.231183 22.926855 49.773238 56.993455 -2588.2002 0 800100 -2588.2002 -2588.2002 -0.96154137 -1.1797536 -0.43582849 -1.269042 -2588.2002 0 800200 -2588.2002 -2588.2002 -0.080149493 -0.037770865 -0.12153806 -0.081139554 -2588.2002 0 800300 -2588.2002 -2588.2002 0.036494008 0.034241273 0.043791497 0.031449256 -2588.2002 0 800400 -2588.2002 -2588.2002 1.9268319e-06 2.6354123e-05 -2.1770184e-05 1.196556e-06 -2588.2002 0 800500 -2588.2002 -2588.2002 9.845165e-07 2.8718935e-07 1.8556038e-06 8.1075639e-07 -2588.2002 0 800545 -2588.2002 -2588.2002 -4.5845837e-07 3.6639929e-07 -8.2494322e-07 -9.1683117e-07 -2588.2002 0 Loop time of 1.66593 on 1 procs for 660 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 = -2588.19967839 -2588.20019972 -2588.20019972 Force two-norm initial, final = 1.53275 9.1289e-10 Force max component initial, final = 1.46619 6.15518e-10 Final line search alpha, max atom move = 1 6.15518e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 75.26 Neigh | 0.17941 | 0.17941 | 0.17941 | 0.0 | 10.77 Comm | 0.054082 | 0.054082 | 0.054082 | 0.0 | 3.25 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.1776 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 112 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 : 800545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800545 -2588.3001 -2588.3001 -805.40161 266.30351 -0.49435623 -2682.014 -2588.3001 0 800600 -2588.3009 -2588.3009 2.6613124 -91.647511 27.188686 72.442762 -2588.3009 0 800700 -2588.3009 -2588.3009 -16.924998 5.8615636 -13.950943 -42.685615 -2588.3009 0 800800 -2588.3009 -2588.3009 2.6509675 1.0541368 3.8934399 3.0053258 -2588.3009 0 800900 -2588.3009 -2588.3009 -0.57290387 -0.56302893 -0.56984852 -0.58583416 -2588.3009 0 801000 -2588.3009 -2588.3009 -0.11298173 -0.10534069 -0.10789738 -0.12570712 -2588.3009 0 801100 -2588.3009 -2588.3009 0.0002361933 -0.00025811426 0.00010730235 0.00085939182 -2588.3009 0 801200 -2588.3009 -2588.3009 8.6564549e-06 8.8644338e-06 9.9610616e-06 7.1438692e-06 -2588.3009 0 801297 -2588.3009 -2588.3009 1.1899307e-07 6.0159603e-08 -7.8072063e-08 3.7489166e-07 -2588.3009 0 Loop time of 1.68608 on 1 procs for 752 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.30008417 -2588.30094181 -2588.30094181 Force two-norm initial, final = 1.89697 3.65227e-10 Force max component initial, final = 1.80063 2.51692e-10 Final line search alpha, max atom move = 1 2.51692e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3339 | 1.3339 | 1.3339 | 0.0 | 79.11 Neigh | 0.096906 | 0.096906 | 0.096906 | 0.0 | 5.75 Comm | 0.073069 | 0.073069 | 0.073069 | 0.0 | 4.33 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.06 Other | | 0.181 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801297 -2588.5736 -2588.5736 -2191.2545 717.12667 7.9183671 -7298.8086 -2588.5736 0 801300 -2588.575 -2588.575 -603.06539 -6109.4609 -3345.8609 7646.1257 -2588.575 0 801400 -2588.58 -2588.58 -57.287892 -25.46945 -142.33909 -4.0551337 -2588.58 0 801500 -2588.58 -2588.58 3.8073478 -11.51929 16.773552 6.1677805 -2588.58 0 801600 -2588.58 -2588.58 0.69312282 0.74644031 0.76412783 0.56880032 -2588.58 0 801700 -2588.58 -2588.58 -0.055107638 -0.086976369 -0.053407597 -0.024938949 -2588.58 0 801800 -2588.58 -2588.58 -0.024268979 -0.015001068 -0.033503851 -0.024302018 -2588.58 0 801900 -2588.58 -2588.58 -0.00018849703 -0.00012430774 -0.00012622314 -0.00031496022 -2588.58 0 802000 -2588.58 -2588.58 -9.9473844e-06 -7.6411834e-06 4.504722e-05 -6.724819e-05 -2588.58 0 802076 -2588.58 -2588.58 7.1961703e-08 6.3970367e-08 3.322966e-08 1.1868508e-07 -2588.58 0 Loop time of 1.84542 on 1 procs for 779 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 = -2588.57362719 -2588.5800433 -2588.5800433 Force two-norm initial, final = 5.16184 1.84181e-10 Force max component initial, final = 4.90003 7.96787e-11 Final line search alpha, max atom move = 1 7.96787e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 75.46 Neigh | 0.18789 | 0.18789 | 0.18789 | 0.0 | 10.18 Comm | 0.092929 | 0.092929 | 0.092929 | 0.0 | 5.04 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.06 Other | | 0.1708 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62605 ave 62605 max 62605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62605 Ave neighs/atom = 539.698 Neighbor list builds = 132 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 : 802076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802076 -2589.0252 -2589.0252 -3814.5916 863.1266 -236.5036 -12070.398 -2589.0252 0 802100 -2589.0406 -2589.0406 201.98173 276.09402 90.548035 239.30313 -2589.0406 0 802200 -2589.0427 -2589.0427 -33.053379 -39.59282 -43.586722 -15.980595 -2589.0427 0 802300 -2589.0427 -2589.0427 12.54312 -18.961138 27.541433 29.049066 -2589.0427 0 802400 -2589.0428 -2589.0428 -0.12108185 -0.17148575 0.19692442 -0.38868421 -2589.0428 0 802500 -2589.0428 -2589.0428 -0.0059191447 -0.010730421 0.024569905 -0.031596918 -2589.0428 0 802600 -2589.0428 -2589.0428 -0.00023314387 -0.00024524087 -0.00027074974 -0.00018344101 -2589.0428 0 802629 -2589.0428 -2589.0428 -3.4696383e-05 -2.5310448e-05 -3.5810179e-05 -4.2968521e-05 -2589.0428 0 Loop time of 1.30478 on 1 procs for 553 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 = -2589.0252051 -2589.04275002 -2589.04275002 Force two-norm initial, final = 8.50965 6.7992e-08 Force max component initial, final = 8.10255 2.88434e-08 Final line search alpha, max atom move = 1 2.88434e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93514 | 0.93514 | 0.93514 | 0.0 | 71.67 Neigh | 0.19768 | 0.19768 | 0.19768 | 0.0 | 15.15 Comm | 0.050714 | 0.050714 | 0.050714 | 0.0 | 3.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.06 Other | | 0.1203 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 144 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 : 802629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802629 -2589.6617 -2589.6617 -5027.6214 1390.623 -40.800661 -16432.687 -2589.6617 0 802700 -2589.6946 -2589.6946 -249.12616 -215.77883 -410.88525 -120.71439 -2589.6946 0 802800 -2589.6953 -2589.6953 -105.7177 -7.5143014 -201.03851 -108.60028 -2589.6953 0 802900 -2589.6953 -2589.6953 -3.0726971 1.1647447 -2.3954712 -7.9873649 -2589.6953 0 803000 -2589.6953 -2589.6953 1.0834525 1.9169209 2.0510998 -0.71766336 -2589.6953 0 803049 -2589.6953 -2589.6953 0.12263582 -0.13935995 -0.01975124 0.52701867 -2589.6953 0 Loop time of 1.27612 on 1 procs for 420 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 = -2589.66171144 -2589.69528406 -2589.69528406 Force two-norm initial, final = 11.6056 0.000537756 Force max component initial, final = 11.0288 0.000353707 Final line search alpha, max atom move = 1 0.000353707 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78339 | 0.78339 | 0.78339 | 0.0 | 61.39 Neigh | 0.31228 | 0.31228 | 0.31228 | 0.0 | 24.47 Comm | 0.044966 | 0.044966 | 0.044966 | 0.0 | 3.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.04 Other | | 0.1348 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 188 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 : 803049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803049 -2590.4922 -2590.4922 -6530.3764 1526.3863 -133.96277 -20983.553 -2590.4922 0 803100 -2590.5464 -2590.5464 137.62711 -930.36376 1082.4562 260.78888 -2590.5464 0 803200 -2590.548 -2590.548 3.3878313 5.8878839 -37.715561 41.991171 -2590.548 0 803300 -2590.548 -2590.548 4.4355241 10.901191 -15.199553 17.604934 -2590.548 0 803400 -2590.548 -2590.548 -4.3661496 -1.6345662 -1.5903518 -9.8735307 -2590.548 0 803500 -2590.548 -2590.548 0.36466466 1.0293535 0.33111049 -0.26647003 -2590.548 0 803600 -2590.548 -2590.548 0.018427177 0.02094894 0.026027196 0.0083053947 -2590.548 0 803700 -2590.548 -2590.548 0.00019132582 -0.0014238945 1.8935957e-05 0.001978936 -2590.548 0 803800 -2590.548 -2590.548 -4.0317934e-07 7.9710373e-06 6.1106065e-06 -1.5291182e-05 -2590.548 0 803860 -2590.548 -2590.548 -1.7672782e-07 -3.3869416e-07 -1.4477648e-07 -4.6712829e-08 -2590.548 0 Loop time of 1.92087 on 1 procs for 811 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 = -2590.49223522 -2590.54800457 -2590.54800457 Force two-norm initial, final = 14.8057 2.97484e-10 Force max component initial, final = 14.0796 2.27178e-10 Final line search alpha, max atom move = 1 2.27178e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 69.50 Neigh | 0.35191 | 0.35191 | 0.35191 | 0.0 | 18.32 Comm | 0.068606 | 0.068606 | 0.068606 | 0.0 | 3.57 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.05 Other | | 0.1642 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 174 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 : 803860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803860 -2591.5279 -2591.5279 -8013.3231 1573.6751 -108.23792 -25505.406 -2591.5279 0 803900 -2591.6068 -2591.6068 -230.42218 2495.2855 728.72086 -3915.2729 -2591.6068 0 804000 -2591.6113 -2591.6113 3.1220906 11.82636 34.140189 -36.600277 -2591.6113 0 804100 -2591.6113 -2591.6113 -3.5286873 -72.476374 15.964363 45.925949 -2591.6113 0 804200 -2591.6113 -2591.6113 -16.60774 -15.187969 -23.317007 -11.318243 -2591.6113 0 804300 -2591.6113 -2591.6113 -0.13556409 -0.56982768 -0.0243479 0.18748332 -2591.6113 0 804400 -2591.6113 -2591.6113 -0.38218057 -0.12844878 -0.61028269 -0.40781023 -2591.6113 0 804500 -2591.6113 -2591.6113 0.0082447417 -0.058431963 -0.28000424 0.36317042 -2591.6113 0 804600 -2591.6113 -2591.6113 0.088953808 -0.42074875 0.12626724 0.56134293 -2591.6113 0 804700 -2591.6113 -2591.6113 -0.012774205 -0.019151656 -0.014499211 -0.0046717486 -2591.6113 0 804800 -2591.6113 -2591.6113 -0.003385828 -0.0039710593 -0.010493161 0.0043067363 -2591.6113 0 804823 -2591.6113 -2591.6113 0.0018035097 -0.0063413379 0.0015105508 0.010241316 -2591.6113 0 Loop time of 2.34163 on 1 procs for 963 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 = -2591.52789854 -2591.61133849 -2591.61133849 Force two-norm initial, final = 17.9844 8.9997e-06 Force max component initial, final = 17.1082 6.86951e-06 Final line search alpha, max atom move = 1 6.86951e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7831 | 1.7831 | 1.7831 | 0.0 | 76.15 Neigh | 0.25645 | 0.25645 | 0.25645 | 0.0 | 10.95 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 4.36 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.05 Other | | 0.1986 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 168 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 : 804823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804823 -2592.7796 -2592.7796 -9469.1456 1517.5723 -59.124246 -29865.885 -2592.7796 0 804900 -2592.8942 -2592.8942 194.79885 10.782084 432.70306 140.91141 -2592.8942 0 805000 -2592.8962 -2592.8962 -35.822183 -125.72926 -5.2346145 23.49733 -2592.8962 0 805100 -2592.8963 -2592.8963 4.5411363 11.523426 9.8446894 -7.744707 -2592.8963 0 805200 -2592.8963 -2592.8963 -27.814589 -10.825154 -42.278489 -30.340126 -2592.8963 0 805300 -2592.8963 -2592.8963 -2.4409233 -1.9279448 -4.639285 -0.75554007 -2592.8963 0 805400 -2592.8963 -2592.8963 0.071479047 -0.084842098 0.12677953 0.17249971 -2592.8963 0 805500 -2592.8963 -2592.8963 0.0053908504 0.0062113617 0.0060659954 0.0038951941 -2592.8963 0 805600 -2592.8963 -2592.8963 -6.3161604e-07 -3.8851066e-07 -2.3097634e-07 -1.2753611e-06 -2592.8963 0 805601 -2592.8963 -2592.8963 3.9784227e-07 1.0452845e-06 -1.9806986e-06 2.1289409e-06 -2592.8963 0 Loop time of 1.57804 on 1 procs for 778 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 = -2592.77959492 -2592.89626407 -2592.89626407 Force two-norm initial, final = 21.0542 2.33761e-09 Force max component initial, final = 20.0252 1.42747e-09 Final line search alpha, max atom move = 1 1.42747e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 72.35 Neigh | 0.22257 | 0.22257 | 0.22257 | 0.0 | 14.10 Comm | 0.06233 | 0.06233 | 0.06233 | 0.0 | 3.95 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.06 Other | | 0.1504 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 170 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 : 805601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805601 -2594.257 -2594.257 -10876.115 1290.4313 18.886652 -33937.664 -2594.257 0 805700 -2594.411 -2594.411 857.53049 2109.8283 -679.44598 1142.2091 -2594.411 0 805800 -2594.4114 -2594.4114 -2.9847452 17.051048 -3.261358 -22.743925 -2594.4114 0 805900 -2594.4115 -2594.4115 -2.794097 -14.145845 0.67182852 5.0917253 -2594.4115 0 806000 -2594.4115 -2594.4115 -0.29628244 -0.50205222 -0.090133884 -0.29666122 -2594.4115 0 806100 -2594.4115 -2594.4115 0.0028289727 0.050090744 0.0073737418 -0.048977567 -2594.4115 0 806125 -2594.4115 -2594.4115 0.021148272 0.082548639 0.049183408 -0.068287231 -2594.4115 0 Loop time of 1.21243 on 1 procs for 524 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 = -2594.25699046 -2594.41146742 -2594.41146742 Force two-norm initial, final = 23.9292 9.17416e-05 Force max component initial, final = 22.7449 5.52913e-05 Final line search alpha, max atom move = 1 5.52913e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78809 | 0.78809 | 0.78809 | 0.0 | 65.00 Neigh | 0.23554 | 0.23554 | 0.23554 | 0.0 | 19.43 Comm | 0.065011 | 0.065011 | 0.065011 | 0.0 | 5.36 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.1229 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 190 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 : 806125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806125 -2595.9617 -2595.9617 -12491.73 487.01374 89.868378 -38052.072 -2595.9617 0 806200 -2596.1546 -2596.1546 -431.81161 -259.77789 -1114.6175 78.960518 -2596.1546 0 806300 -2596.1578 -2596.1578 208.05219 7.0439227 253.47844 363.6342 -2596.1578 0 806400 -2596.1578 -2596.1578 -12.456232 23.544268 -33.404208 -27.508756 -2596.1578 0 806500 -2596.1579 -2596.1579 25.714084 4.3003627 52.298236 20.543652 -2596.1579 0 806560 -2596.1579 -2596.1579 -0.52073121 -2.6170123 -0.096353935 1.1511726 -2596.1579 0 Loop time of 0.963905 on 1 procs for 435 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.9617366 -2596.15785076 -2596.15785076 Force two-norm initial, final = 26.8097 0.00212571 Force max component initial, final = 25.4892 0.00175184 Final line search alpha, max atom move = 1 0.00175184 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64082 | 0.64082 | 0.64082 | 0.0 | 66.48 Neigh | 0.19713 | 0.19713 | 0.19713 | 0.0 | 20.45 Comm | 0.040437 | 0.040437 | 0.040437 | 0.0 | 4.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.05 Other | | 0.08489 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 162 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 : 806560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806560 -2597.8815 -2597.8815 -13493.896 -259.93265 465.36166 -40687.116 -2597.8815 0 806600 -2598.0986 -2598.0986 740.0771 538.42077 240.43611 1441.3744 -2598.0986 0 806700 -2598.1138 -2598.1138 -46.162707 41.908885 -100.7032 -79.69381 -2598.1138 0 806800 -2598.1142 -2598.1142 15.922362 39.247984 42.094108 -33.575005 -2598.1142 0 806900 -2598.1143 -2598.1143 -3.8379994 -6.5228272 -1.9317359 -3.0594351 -2598.1143 0 807000 -2598.1143 -2598.1143 5.4029788 10.415971 3.8638839 1.9290816 -2598.1143 0 807100 -2598.1143 -2598.1143 -1.0995041 -1.9252812 -2.7326578 1.3594268 -2598.1143 0 807200 -2598.1143 -2598.1143 -0.046390407 -1.0095074 1.1430791 -0.27274293 -2598.1143 0 807245 -2598.1143 -2598.1143 -0.17750361 -1.0906654 0.16594131 0.39221328 -2598.1143 0 Loop time of 1.43407 on 1 procs for 685 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 = -2597.88145417 -2598.11426379 -2598.11426379 Force two-norm initial, final = 28.7164 0.000928338 Force max component initial, final = 27.2385 0.000729635 Final line search alpha, max atom move = 1 0.000729635 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99682 | 0.99682 | 0.99682 | 0.0 | 69.51 Neigh | 0.24811 | 0.24811 | 0.24811 | 0.0 | 17.30 Comm | 0.059005 | 0.059005 | 0.059005 | 0.0 | 4.11 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Other | | 0.1292 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 207 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 : 807245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807245 -2599.9672 -2599.9672 -14371.122 -1641.6096 956.46315 -42428.221 -2599.9672 0 807300 -2600.2171 -2600.2171 -965.17626 2128.6073 1778.7709 -6802.907 -2600.2171 0 807400 -2600.227 -2600.227 19.007866 -71.763297 -138.10791 266.89481 -2600.227 0 807500 -2600.2272 -2600.2272 13.148915 22.632599 15.823832 0.99031333 -2600.2272 0 807600 -2600.2273 -2600.2273 -2.1872511 -2.8618568 -1.158516 -2.5413806 -2600.2273 0 807700 -2600.2273 -2600.2273 0.2765599 -3.9736451 0.80625403 3.9970707 -2600.2273 0 807800 -2600.2273 -2600.2273 0.75990052 0.77523111 0.81906279 0.68540765 -2600.2273 0 807900 -2600.2273 -2600.2273 -0.77467123 -0.31088484 -0.4677101 -1.5454188 -2600.2273 0 808000 -2600.2273 -2600.2273 0.0031842834 0.017079106 0.006815179 -0.014341435 -2600.2273 0 808100 -2600.2273 -2600.2273 5.4364462e-05 0.0019203323 -0.00018068634 -0.0015765525 -2600.2273 0 808200 -2600.2273 -2600.2273 7.2740227e-06 1.6605997e-05 1.1225543e-06 4.0935171e-06 -2600.2273 0 808243 -2600.2273 -2600.2273 -2.0963446e-05 -1.5783958e-05 -1.2155249e-05 -3.495113e-05 -2600.2273 0 Loop time of 1.95413 on 1 procs for 998 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 = -2599.96722094 -2600.22725225 -2600.22725225 Force two-norm initial, final = 29.9999 2.70525e-08 Force max component initial, final = 28.3867 2.33857e-08 Final line search alpha, max atom move = 1 2.33857e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4308 | 1.4308 | 1.4308 | 0.0 | 73.22 Neigh | 0.24238 | 0.24238 | 0.24238 | 0.0 | 12.40 Comm | 0.078634 | 0.078634 | 0.078634 | 0.0 | 4.02 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.06 Other | | 0.2009 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 209 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 : 808243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808243 -2602.1274 -2602.1274 -14473.13 -3269.538 1902.7927 -42052.644 -2602.1274 0 808300 -2602.3777 -2602.3777 1024.6335 -23.631295 306.15336 2791.3785 -2602.3777 0 808400 -2602.387 -2602.387 -101.13064 -181.74886 20.227558 -141.87061 -2602.387 0 808500 -2602.3871 -2602.3871 -4.5230954 -10.511881 -0.73349256 -2.323913 -2602.3871 0 808600 -2602.3871 -2602.3871 -14.908309 -12.645676 -9.9783787 -22.100873 -2602.3871 0 808700 -2602.3871 -2602.3871 -0.32750764 -0.3650154 -0.13097522 -0.48653228 -2602.3871 0 808800 -2602.3871 -2602.3871 -0.17644478 -0.14737977 -0.4061121 0.024157535 -2602.3871 0 808900 -2602.3871 -2602.3871 -1.3017223 -2.1294634 -0.83466073 -0.94104276 -2602.3871 0 809000 -2602.3871 -2602.3871 -0.10562049 -0.057305827 -0.43118987 0.17163422 -2602.3871 0 809100 -2602.3871 -2602.3871 0.00069901077 0.0014543698 0.00050958935 0.00013307319 -2602.3871 0 809200 -2602.3871 -2602.3871 1.3554888e-06 7.7016466e-06 4.5181373e-06 -8.1533177e-06 -2602.3871 0 809225 -2602.3871 -2602.3871 -4.627331e-07 1.4947226e-06 3.7714892e-07 -3.2600708e-06 -2602.3871 0 Loop time of 2.52265 on 1 procs for 982 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 = -2602.12737635 -2602.38706621 -2602.38706621 Force two-norm initial, final = 29.8534 6.05565e-09 Force max component initial, final = 28.1176 2.17999e-09 Final line search alpha, max atom move = 1 2.17999e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.879 | 1.879 | 1.879 | 0.0 | 74.49 Neigh | 0.32805 | 0.32805 | 0.32805 | 0.0 | 13.00 Comm | 0.092533 | 0.092533 | 0.092533 | 0.0 | 3.67 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.05 Other | | 0.2216 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 189 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 : 809225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809225 -2604.1879 -2604.1879 -13650.986 -5406.4311 3171.2751 -38717.802 -2604.1879 0 809300 -2604.4058 -2604.4058 885.58542 1488.3389 442.62945 725.78797 -2604.4058 0 809400 -2604.4106 -2604.4106 -36.072559 -31.491344 -32.119988 -44.606344 -2604.4106 0 809500 -2604.4109 -2604.4109 -27.348268 -12.667727 -34.87281 -34.504266 -2604.4109 0 809600 -2604.4109 -2604.4109 -23.552677 -31.799042 -6.4925581 -32.366431 -2604.4109 0 809700 -2604.4109 -2604.4109 -3.472123 1.2013319 -4.6787144 -6.9389863 -2604.4109 0 809800 -2604.4109 -2604.4109 0.80188278 -10.112257 3.1734516 9.3444535 -2604.4109 0 809900 -2604.4109 -2604.4109 -0.029560621 -0.018883239 -0.032686484 -0.037112141 -2604.4109 0 809943 -2604.4109 -2604.4109 -0.00072777275 0.0037726954 -0.0060267551 7.074143e-05 -2604.4109 0 Loop time of 1.65845 on 1 procs for 718 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 = -2604.18794787 -2604.4109074 -2604.4109074 Force two-norm initial, final = 27.7333 9.36567e-06 Force max component initial, final = 25.8723 4.02486e-06 Final line search alpha, max atom move = 1 4.02486e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 65.03 Neigh | 0.35693 | 0.35693 | 0.35693 | 0.0 | 21.52 Comm | 0.073259 | 0.073259 | 0.073259 | 0.0 | 4.42 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.1488 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 217 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 : 809943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809943 -2605.9122 -2605.9122 -11222.339 -7556.9727 5081.9863 -31192.032 -2605.9122 0 810000 -2606.0522 -2606.0522 416.78453 908.08563 307.17853 35.089436 -2606.0522 0 810100 -2606.0571 -2606.0571 1144.1206 1081.3166 1682.0013 669.04383 -2606.0571 0 810200 -2606.0572 -2606.0572 -47.149149 -49.692054 -53.897241 -37.858154 -2606.0572 0 810300 -2606.0572 -2606.0572 -2.9974337 -0.19265266 -3.0065539 -5.7930945 -2606.0572 0 810400 -2606.0572 -2606.0572 -5.5159362 -2.45092 -16.747165 2.650276 -2606.0572 0 810500 -2606.0572 -2606.0572 0.0074685811 0.428223 -0.56723401 0.16141675 -2606.0572 0 810559 -2606.0572 -2606.0572 0.057194582 -0.34564978 0.23401799 0.28321553 -2606.0572 0 Loop time of 1.90984 on 1 procs for 616 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 = -2605.91217451 -2606.05722717 -2606.05722717 Force two-norm initial, final = 22.9436 0.000448782 Force max component initial, final = 20.832 0.000230754 Final line search alpha, max atom move = 1 0.000230754 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2588 | 1.2588 | 1.2588 | 0.0 | 65.91 Neigh | 0.40199 | 0.40199 | 0.40199 | 0.0 | 21.05 Comm | 0.11504 | 0.11504 | 0.11504 | 0.0 | 6.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.1332 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 233 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 : 810559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810559 -2607.0377 -2607.0377 -7675.8995 -9904.6994 7151.1658 -20274.165 -2607.0377 0 810600 -2607.093 -2607.093 -1070.3449 -1657.7782 1898.3926 -3451.6492 -2607.093 0 810700 -2607.0969 -2607.0969 -280.84252 -370.81212 -197.19355 -274.52189 -2607.0969 0 810800 -2607.097 -2607.097 1.4617472 -21.23202 2.2469992 23.370263 -2607.097 0 810900 -2607.097 -2607.097 -4.18189 -9.7793149 0.068603844 -2.8349589 -2607.097 0 811000 -2607.097 -2607.097 -1.7972527 -9.3897499 1.7879663 2.2100255 -2607.097 0 811100 -2607.097 -2607.097 -0.19904453 -0.29289565 0.21568528 -0.51992322 -2607.097 0 811200 -2607.097 -2607.097 0.0027895875 0.0018116557 0.0055106717 0.0010464352 -2607.097 0 811300 -2607.097 -2607.097 -1.1172526e-05 -1.486102e-05 1.3323208e-05 -3.1979768e-05 -2607.097 0 811400 -2607.097 -2607.097 -9.2356878e-08 -1.4422608e-07 3.6845459e-08 -1.6969002e-07 -2607.097 0 Loop time of 1.6061 on 1 procs for 841 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 = -2607.03771314 -2607.09699802 -2607.09699802 Force two-norm initial, final = 16.5167 1.93865e-10 Force max component initial, final = 13.5347 1.1329e-10 Final line search alpha, max atom move = 1 1.1329e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 74.53 Neigh | 0.199 | 0.199 | 0.199 | 0.0 | 12.39 Comm | 0.065599 | 0.065599 | 0.065599 | 0.0 | 4.08 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1433 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 178 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 : 811400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811400 -2607.4183 -2607.4183 -2421.7211 -10302.507 9333.47 -6296.1263 -2607.4183 0 811500 -2607.4254 -2607.4254 -17.57653 -150.98814 46.589991 51.668561 -2607.4254 0 811600 -2607.4254 -2607.4254 -5.6391494 -1.6499512 -10.208614 -5.0588835 -2607.4254 0 811700 -2607.4254 -2607.4254 -9.376558 -13.56487 -6.2387196 -8.3260841 -2607.4254 0 811800 -2607.4255 -2607.4255 -0.10382515 -0.26878369 -0.021886931 -0.020804838 -2607.4255 0 811900 -2607.4255 -2607.4255 -0.15742665 -0.37802557 0.02844998 -0.12270436 -2607.4255 0 811939 -2607.4255 -2607.4255 0.08736127 0.012232859 0.0060959031 0.24375505 -2607.4255 0 Loop time of 1.14991 on 1 procs for 539 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 = -2607.41831453 -2607.42545003 -2607.42545003 Force two-norm initial, final = 10.3002 0.000202676 Force max component initial, final = 6.87596 0.000162687 Final line search alpha, max atom move = 1 0.000162687 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78723 | 0.78723 | 0.78723 | 0.0 | 68.46 Neigh | 0.18237 | 0.18237 | 0.18237 | 0.0 | 15.86 Comm | 0.050188 | 0.050188 | 0.050188 | 0.0 | 4.36 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.05 Other | | 0.1294 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 146 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 : 811939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811939 -2607.1169 -2607.1169 2237.5462 -10134.968 10653.54 6194.0667 -2607.1169 0 812000 -2607.1237 -2607.1237 6.9110894 -54.372696 6.0322822 69.073682 -2607.1237 0 812100 -2607.1238 -2607.1238 -31.038256 -14.755564 -16.851371 -61.507833 -2607.1238 0 812200 -2607.1238 -2607.1238 6.5212893 5.9598683 12.510233 1.0937666 -2607.1238 0 812300 -2607.1238 -2607.1238 0.36019968 0.51741784 0.056752108 0.5064291 -2607.1238 0 812339 -2607.1238 -2607.1238 -0.00075629348 -0.014570994 -0.028882044 0.041184157 -2607.1238 0 Loop time of 0.88632 on 1 procs for 400 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 = -2607.11692357 -2607.12381526 -2607.12381526 Force two-norm initial, final = 10.755 0.000111583 Force max component initial, final = 7.10967 2.74836e-05 Final line search alpha, max atom move = 1 2.74836e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61756 | 0.61756 | 0.61756 | 0.0 | 69.68 Neigh | 0.16429 | 0.16429 | 0.16429 | 0.0 | 18.54 Comm | 0.034489 | 0.034489 | 0.034489 | 0.0 | 3.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.05 Other | | 0.06943 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 150 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 : 812339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812339 -2606.374 -2606.374 5768.747 -8996.1537 11173.957 15128.438 -2606.374 0 812400 -2606.404 -2606.404 157.65742 457.10846 -57.420476 73.28427 -2606.404 0 812500 -2606.4047 -2606.4047 -329.04678 -692.24664 -554.54994 259.65622 -2606.4047 0 812600 -2606.4047 -2606.4047 -2.6388172 -1.120957 -4.0147472 -2.7807475 -2606.4047 0 812700 -2606.4047 -2606.4047 -8.7612141 -19.294449 -5.7828592 -1.2063347 -2606.4047 0 812800 -2606.4047 -2606.4047 -1.8627396 -1.6174263 -2.6772359 -1.2935567 -2606.4047 0 812900 -2606.4047 -2606.4047 -0.29994663 -0.76111974 0.082003921 -0.22072406 -2606.4047 0 813000 -2606.4047 -2606.4047 0.058463505 0.045283372 0.017060071 0.11304707 -2606.4047 0 813100 -2606.4047 -2606.4047 -8.928567e-06 3.3847962e-05 -5.0917066e-05 -9.7165967e-06 -2606.4047 0 813103 -2606.4047 -2606.4047 8.8140845e-06 8.7146929e-06 9.8130865e-06 7.9144739e-06 -2606.4047 0 Loop time of 1.34817 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.37403062 -2606.40470071 -2606.40470071 Force two-norm initial, final = 14.3841 1.10515e-08 Force max component initial, final = 10.0967 6.54917e-09 Final line search alpha, max atom move = 1 6.54917e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98295 | 0.98295 | 0.98295 | 0.0 | 72.91 Neigh | 0.18414 | 0.18414 | 0.18414 | 0.0 | 13.66 Comm | 0.055472 | 0.055472 | 0.055472 | 0.0 | 4.11 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.06 Other | | 0.1246 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 168 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 : 813103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813103 -2605.4509 -2605.4509 7410.5847 -7477.2948 10216.232 19492.817 -2605.4509 0 813200 -2605.4981 -2605.4981 -176.51223 82.82006 -334.47747 -277.87929 -2605.4981 0 813300 -2605.4991 -2605.4991 -0.10889584 40.203652 -0.26083195 -40.269507 -2605.4991 0 813400 -2605.4991 -2605.4991 9.2653975 11.52613 -8.9674436 25.237506 -2605.4991 0 813500 -2605.4991 -2605.4991 0.27412382 0.96614007 -0.17095665 0.027188034 -2605.4991 0 813600 -2605.4991 -2605.4991 -0.19936349 0.17275992 -0.44238952 -0.32846085 -2605.4991 0 813623 -2605.4991 -2605.4991 0.30790825 0.45712026 0.19056257 0.27604191 -2605.4991 0 Loop time of 0.990395 on 1 procs for 520 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 = -2605.45094859 -2605.4990889 -2605.4990889 Force two-norm initial, final = 16.1958 0.000465809 Force max component initial, final = 13.0119 0.000305267 Final line search alpha, max atom move = 1 0.000305267 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68287 | 0.68287 | 0.68287 | 0.0 | 68.95 Neigh | 0.17581 | 0.17581 | 0.17581 | 0.0 | 17.75 Comm | 0.042866 | 0.042866 | 0.042866 | 0.0 | 4.33 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.08818 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 158 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 : 813623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813623 -2604.5343 -2604.5343 7377.848 -6319.801 8641.6779 19811.667 -2604.5343 0 813700 -2604.5824 -2604.5824 77.592375 371.27373 58.478648 -196.97526 -2604.5824 0 813800 -2604.5829 -2604.5829 8.7319226 -18.446836 64.023612 -19.381009 -2604.5829 0 813900 -2604.5829 -2604.5829 1.9151356 5.9708181 1.6447855 -1.8701966 -2604.5829 0 814000 -2604.5829 -2604.5829 0.35801246 1.3196667 0.64626647 -0.8918958 -2604.5829 0 814100 -2604.5829 -2604.5829 0.50961318 1.0192984 0.059259821 0.45028136 -2604.5829 0 814200 -2604.5829 -2604.5829 0.0020456383 0.0011873752 0.0024735669 0.0024759726 -2604.5829 0 814300 -2604.5829 -2604.5829 0.00017175769 6.1289619e-05 0.00019215385 0.00026182961 -2604.5829 0 814372 -2604.5829 -2604.5829 3.8967223e-05 5.3280364e-05 4.4375215e-05 1.9246091e-05 -2604.5829 0 Loop time of 1.36046 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.5342964 -2604.58291828 -2604.58291828 Force two-norm initial, final = 15.7548 4.82032e-08 Force max component initial, final = 13.2278 3.55876e-08 Final line search alpha, max atom move = 1 3.55876e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98457 | 0.98457 | 0.98457 | 0.0 | 72.37 Neigh | 0.18856 | 0.18856 | 0.18856 | 0.0 | 13.86 Comm | 0.056795 | 0.056795 | 0.056795 | 0.0 | 4.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.06 Other | | 0.1296 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 176 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 : 814372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814372 -2603.7327 -2603.7327 6611.4052 -4791.531 7084.6996 17541.047 -2603.7327 0 814400 -2603.7673 -2603.7673 -1266.8275 -1851.7614 -2097.65 148.92883 -2603.7673 0 814500 -2603.7708 -2603.7708 -279.26029 -615.38299 105.86086 -328.25875 -2603.7708 0 814600 -2603.7709 -2603.7709 -89.992482 -106.50148 -10.41549 -153.06048 -2603.7709 0 814700 -2603.7709 -2603.7709 -22.970585 -26.959644 -41.486766 -0.46534519 -2603.7709 0 814800 -2603.7709 -2603.7709 3.4655465 10.030082 -4.8259847 5.1925422 -2603.7709 0 814900 -2603.7709 -2603.7709 0.036046196 -0.1747688 -0.10712397 0.39003136 -2603.7709 0 815000 -2603.7709 -2603.7709 -0.060077184 0.16744997 -0.076861979 -0.27081954 -2603.7709 0 815070 -2603.7709 -2603.7709 -0.45273105 -0.52016514 -0.49594543 -0.34208259 -2603.7709 0 Loop time of 1.24618 on 1 procs for 698 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 = -2603.73265381 -2603.77091451 -2603.77091451 Force two-norm initial, final = 13.6822 0.000568643 Force max component initial, final = 11.7146 0.000347494 Final line search alpha, max atom move = 1 0.000347494 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92528 | 0.92528 | 0.92528 | 0.0 | 74.25 Neigh | 0.15875 | 0.15875 | 0.15875 | 0.0 | 12.74 Comm | 0.049658 | 0.049658 | 0.049658 | 0.0 | 3.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.1116 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 148 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 : 815070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815070 -2603.105 -2603.105 5095.1771 -3554.5424 5110.8415 13729.232 -2603.105 0 815100 -2603.127 -2603.127 13.003138 154.36539 43.697044 -159.05302 -2603.127 0 815200 -2603.1287 -2603.1287 56.982955 97.974108 -103.83649 176.81125 -2603.1287 0 815300 -2603.1287 -2603.1287 8.7838794 -23.916358 -14.405686 64.673683 -2603.1287 0 815400 -2603.1288 -2603.1288 1.337799 -1.9739987 6.5544285 -0.56703276 -2603.1288 0 815500 -2603.1288 -2603.1288 -0.8537184 -0.65175202 -1.189309 -0.72009419 -2603.1288 0 815600 -2603.1288 -2603.1288 0.83210851 0.79835052 1.1039373 0.59403776 -2603.1288 0 815606 -2603.1288 -2603.1288 0.4472909 -0.017465385 0.96225266 0.39708544 -2603.1288 0 Loop time of 1.06007 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.10500639 -2603.12875317 -2603.12875317 Force two-norm initial, final = 10.5865 0.000894119 Force max component initial, final = 9.1709 0.000642859 Final line search alpha, max atom move = 1 0.000642859 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7078 | 0.7078 | 0.7078 | 0.0 | 66.77 Neigh | 0.21339 | 0.21339 | 0.21339 | 0.0 | 20.13 Comm | 0.045601 | 0.045601 | 0.045601 | 0.0 | 4.30 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.06 Other | | 0.09244 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 188 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 : 815606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815606 -2602.6827 -2602.6827 3505.5515 -2177.0999 3341.163 9352.5915 -2602.6827 0 815700 -2602.6937 -2602.6937 42.083442 -117.99353 197.95934 46.284519 -2602.6937 0 815800 -2602.6937 -2602.6937 -3.1225158 -0.68954864 -1.3135427 -7.3644561 -2602.6937 0 815900 -2602.6937 -2602.6937 -1.2636549 1.8421223 -3.0216637 -2.6114232 -2602.6937 0 816000 -2602.6937 -2602.6937 -0.023740297 0.74252481 -0.30494156 -0.50880414 -2602.6937 0 816100 -2602.6937 -2602.6937 0.095168012 0.093686854 0.091350658 0.10046652 -2602.6937 0 816200 -2602.6937 -2602.6937 -0.0023907457 -0.001935358 -0.0022073622 -0.003029517 -2602.6937 0 816300 -2602.6937 -2602.6937 0.00028084671 9.0427047e-05 0.00033306548 0.00041904761 -2602.6937 0 816400 -2602.6937 -2602.6937 3.3925846e-07 -1.0741387e-07 7.4488201e-07 3.8030724e-07 -2602.6937 0 816421 -2602.6937 -2602.6937 7.9181993e-08 1.1382932e-07 1.2113186e-07 2.5847987e-09 -2602.6937 0 Loop time of 1.33849 on 1 procs for 815 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 = -2602.68265999 -2602.69370272 -2602.69370272 Force two-norm initial, final = 7.14092 1.66041e-10 Force max component initial, final = 6.24846 8.09364e-11 Final line search alpha, max atom move = 1 8.09364e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 78.48 Neigh | 0.099502 | 0.099502 | 0.099502 | 0.0 | 7.43 Comm | 0.053078 | 0.053078 | 0.053078 | 0.0 | 3.97 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.07 Other | | 0.1344 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816421 -2602.4824 -2602.4824 1687.4718 -1162.8311 1658.6055 4566.6409 -2602.4824 0 816500 -2602.4849 -2602.4849 -8.0169181 4.9742033 -14.980257 -14.044701 -2602.4849 0 816600 -2602.485 -2602.485 5.344579 12.132102 -13.52806 17.429695 -2602.485 0 816700 -2602.485 -2602.485 0.60865075 0.58204026 0.66781123 0.57610077 -2602.485 0 816800 -2602.485 -2602.485 0.29717495 0.15368595 0.48329947 0.25453943 -2602.485 0 Loop time of 0.697089 on 1 procs for 379 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.4823671 -2602.48498301 -2602.48498301 Force two-norm initial, final = 3.50306 0.000420658 Force max component initial, final = 3.05134 0.000322947 Final line search alpha, max atom move = 1 0.000322947 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47477 | 0.47477 | 0.47477 | 0.0 | 68.11 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 18.83 Comm | 0.030308 | 0.030308 | 0.030308 | 0.0 | 4.35 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.06 Other | | 0.06028 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816800 -2602.5068 -2602.5068 -208.5597 -22.881635 -164.58254 -438.21491 -2602.5068 0 816900 -2602.5068 -2602.5068 -6.5761829 1.3602834 -9.9904948 -11.098337 -2602.5068 0 817000 -2602.5068 -2602.5068 -1.3045492 -3.2387199 0.13417674 -0.80910446 -2602.5068 0 817100 -2602.5068 -2602.5068 -0.19024485 0.055750125 -0.16470517 -0.4617795 -2602.5068 0 817200 -2602.5068 -2602.5068 -0.020910193 -0.034021847 0.0078681371 -0.036576869 -2602.5068 0 817300 -2602.5068 -2602.5068 -0.00097690695 0.00027058801 -0.0012413963 -0.0019599126 -2602.5068 0 817400 -2602.5068 -2602.5068 -4.0289798e-05 0.00045105177 -0.00031616116 -0.00025576001 -2602.5068 0 817500 -2602.5068 -2602.5068 -7.0741748e-06 -5.6481719e-06 -8.7675862e-06 -6.8067664e-06 -2602.5068 0 817600 -2602.5068 -2602.5068 -1.386306e-06 -4.7044167e-07 -3.155802e-06 -5.3267424e-07 -2602.5068 0 817700 -2602.5068 -2602.5068 -1.2071736e-07 -2.0513962e-07 4.4488357e-08 -2.0150081e-07 -2602.5068 0 817744 -2602.5068 -2602.5068 1.7309833e-07 2.5005102e-07 1.5168569e-07 1.1755827e-07 -2602.5068 0 Loop time of 1.41466 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.50681544 -2602.5068362 -2602.5068362 Force two-norm initial, final = 0.325621 2.73616e-10 Force max component initial, final = 0.292824 1.67088e-10 Final line search alpha, max atom move = 1 1.67088e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 83.55 Neigh | 0.02896 | 0.02896 | 0.02896 | 0.0 | 2.05 Comm | 0.053644 | 0.053644 | 0.053644 | 0.0 | 3.79 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.07 Other | | 0.1488 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817744 -2602.756 -2602.756 -1997.1366 1113.4123 -1824.3018 -5280.5205 -2602.756 0 817800 -2602.7594 -2602.7594 -50.477063 -14.311846 -19.661417 -117.45793 -2602.7594 0 817900 -2602.7596 -2602.7596 -18.5717 -35.267171 -37.049803 16.601875 -2602.7596 0 818000 -2602.7596 -2602.7596 -3.5319307 11.720466 -4.9247959 -17.391463 -2602.7596 0 818100 -2602.7596 -2602.7596 -0.045412989 2.4499795 -2.2007687 -0.38544976 -2602.7596 0 818200 -2602.7596 -2602.7596 -0.18690863 -0.24469571 -0.11365254 -0.20237763 -2602.7596 0 818300 -2602.7596 -2602.7596 0.0028774542 0.015044456 0.0052353071 -0.011647401 -2602.7596 0 818400 -2602.7596 -2602.7596 -0.037783534 -0.050435046 -0.046502433 -0.016413124 -2602.7596 0 818500 -2602.7596 -2602.7596 -0.00047686527 -0.0003877087 -0.00095223068 -9.0656416e-05 -2602.7596 0 818525 -2602.7596 -2602.7596 -0.00011758763 -0.00018693842 -4.3284805e-05 -0.00012253967 -2602.7596 0 Loop time of 1.30611 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.75604818 -2602.75957888 -2602.75957888 Force two-norm initial, final = 3.99342 1.52754e-07 Force max component initial, final = 3.52853 1.24904e-07 Final line search alpha, max atom move = 1 1.24904e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99463 | 0.99463 | 0.99463 | 0.0 | 76.15 Neigh | 0.13066 | 0.13066 | 0.13066 | 0.0 | 10.00 Comm | 0.05263 | 0.05263 | 0.05263 | 0.0 | 4.03 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.1271 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818525 -2603.223 -2603.223 -3420.7788 2669.3899 -3392.6636 -9539.0626 -2603.223 0 818600 -2603.2351 -2603.2351 -49.00904 -122.72211 -53.135808 28.830798 -2603.2351 0 818700 -2603.2352 -2603.2352 -1.3985807 25.656941 -23.461549 -6.3911339 -2603.2352 0 818800 -2603.2352 -2603.2352 -2.1419604 -0.9496698 -5.0197407 -0.45647075 -2603.2352 0 818900 -2603.2352 -2603.2352 -0.34089024 -0.4936784 -0.30753241 -0.22145989 -2603.2352 0 819000 -2603.2352 -2603.2352 -0.059798883 0.0066612878 0.039563564 -0.2256215 -2603.2352 0 819100 -2603.2352 -2603.2352 0.0047636102 -0.028274453 -0.016170232 0.058735515 -2603.2352 0 819200 -2603.2352 -2603.2352 0.014289926 0.016635086 0.017013219 0.009221472 -2603.2352 0 819300 -2603.2352 -2603.2352 4.249537e-07 -1.7118634e-05 -9.67053e-06 2.8064025e-05 -2603.2352 0 819400 -2603.2352 -2603.2352 1.4358841e-07 -1.7203631e-07 3.0198075e-07 3.0082078e-07 -2603.2352 0 819409 -2603.2352 -2603.2352 6.0972671e-07 7.3701744e-07 3.6971795e-07 7.2244475e-07 -2603.2352 0 Loop time of 1.56479 on 1 procs for 884 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 = -2603.22301315 -2603.23523926 -2603.23523926 Force two-norm initial, final = 7.34804 8.12281e-10 Force max component initial, final = 6.3737 4.92368e-10 Final line search alpha, max atom move = 1 4.92368e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 77.01 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 9.20 Comm | 0.059006 | 0.059006 | 0.059006 | 0.0 | 3.77 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.1557 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 138 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 : 819409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819409 -2603.8898 -2603.8898 -5086.3173 3382.5864 -5035.417 -13606.121 -2603.8898 0 819500 -2603.9142 -2603.9142 295.4315 -46.673633 733.95227 199.01587 -2603.9142 0 819600 -2603.9148 -2603.9148 -6.4502707 -5.1365008 -0.49342197 -13.720889 -2603.9148 0 819700 -2603.9148 -2603.9148 4.3259189 5.0680373 8.5284761 -0.61875665 -2603.9148 0 819800 -2603.9148 -2603.9148 1.0071546 0.57769639 1.5599016 0.88386594 -2603.9148 0 819900 -2603.9148 -2603.9148 -0.067851765 -0.12312071 -0.0686776 -0.011756989 -2603.9148 0 820000 -2603.9148 -2603.9148 0.0011278892 0.0073829799 0.00072094518 -0.0047202574 -2603.9148 0 820100 -2603.9148 -2603.9148 -1.8528021e-06 -7.486008e-06 1.2331893e-07 1.8042827e-06 -2603.9148 0 820106 -2603.9148 -2603.9148 -1.254261e-05 -1.4463844e-05 -2.9777768e-05 6.6137826e-06 -2603.9148 0 Loop time of 1.25749 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.88978597 -2603.91475672 -2603.91475672 Force two-norm initial, final = 10.4491 2.29066e-08 Force max component initial, final = 9.09005 1.98911e-08 Final line search alpha, max atom move = 1 1.98911e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91985 | 0.91985 | 0.91985 | 0.0 | 73.15 Neigh | 0.16222 | 0.16222 | 0.16222 | 0.0 | 12.90 Comm | 0.05231 | 0.05231 | 0.05231 | 0.0 | 4.16 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.06 Other | | 0.1222 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820106 -2604.7187 -2604.7187 -6098.7342 4691.0327 -6533.169 -16454.066 -2604.7187 0 820200 -2604.7563 -2604.7563 44.129555 10.427292 60.668077 61.293296 -2604.7563 0 820300 -2604.7565 -2604.7565 -4.8181109 3.6617986 -12.744583 -5.3715481 -2604.7565 0 820400 -2604.7565 -2604.7565 1.41671 0.53580215 0.94714829 2.7671795 -2604.7565 0 820500 -2604.7565 -2604.7565 -0.17949368 0.95705058 -0.37784103 -1.1176906 -2604.7565 0 820600 -2604.7565 -2604.7565 -0.23923857 -0.38128205 -0.22943582 -0.10699785 -2604.7565 0 820700 -2604.7565 -2604.7565 -0.0028896027 -0.0032150596 -0.0041636488 -0.0012900996 -2604.7565 0 820800 -2604.7565 -2604.7565 -5.0988883e-05 -5.712957e-05 -3.8236383e-05 -5.7600694e-05 -2604.7565 0 820849 -2604.7565 -2604.7565 -4.4901675e-08 2.4330723e-06 -1.8476674e-06 -7.2010996e-07 -2604.7565 0 Loop time of 1.27124 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 = -2604.7186902 -2604.75647432 -2604.75647432 Force two-norm initial, final = 12.8416 2.11338e-09 Force max component initial, final = 10.9907 1.62468e-09 Final line search alpha, max atom move = 1 1.62468e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93173 | 0.93173 | 0.93173 | 0.0 | 73.29 Neigh | 0.16622 | 0.16622 | 0.16622 | 0.0 | 13.08 Comm | 0.05278 | 0.05278 | 0.05278 | 0.0 | 4.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.06 Other | | 0.1196 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 152 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 : 820849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820849 -2605.641 -2605.641 -6784.4136 5906.1916 -7992.5833 -18266.849 -2605.641 0 820900 -2605.6857 -2605.6857 -154.80352 -218.38686 -228.85755 -17.166149 -2605.6857 0 821000 -2605.6872 -2605.6872 51.113415 172.94843 -1017.0744 997.46618 -2605.6872 0 821100 -2605.6873 -2605.6873 10.220714 9.7479796 10.17458 10.739582 -2605.6873 0 821200 -2605.6873 -2605.6873 1.335167 2.2334295 -0.20321552 1.9752871 -2605.6873 0 821300 -2605.6873 -2605.6873 0.72614317 0.42612223 2.587282 -0.83497468 -2605.6873 0 821370 -2605.6873 -2605.6873 -0.024917095 0.0083268103 -0.028068808 -0.055009288 -2605.6873 0 Loop time of 1.07956 on 1 procs for 521 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 = -2605.64095511 -2605.68733974 -2605.68733974 Force two-norm initial, final = 14.5369 4.69693e-05 Force max component initial, final = 12.1989 3.67381e-05 Final line search alpha, max atom move = 1 3.67381e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71997 | 0.71997 | 0.71997 | 0.0 | 66.69 Neigh | 0.22061 | 0.22061 | 0.22061 | 0.0 | 20.44 Comm | 0.045659 | 0.045659 | 0.045659 | 0.0 | 4.23 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.09261 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62812 ave 62812 max 62812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62812 Ave neighs/atom = 541.483 Neighbor list builds = 199 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 : 821370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821370 -2606.541 -2606.541 -6517.0908 7198.7889 -9263.1401 -17486.921 -2606.541 0 821400 -2606.5807 -2606.5807 480.01376 1823.4124 181.49887 -564.87001 -2606.5807 0 821500 -2606.5843 -2606.5843 -11.686724 -37.889071 18.894337 -16.06544 -2606.5843 0 821600 -2606.5843 -2606.5843 -7.7600982 -10.659659 -9.1911506 -3.4294851 -2606.5843 0 821700 -2606.5843 -2606.5843 0.89520411 4.7552102 -2.1942663 0.12466846 -2606.5843 0 821800 -2606.5843 -2606.5843 0.20940451 0.13743458 0.15260264 0.33817632 -2606.5843 0 821803 -2606.5843 -2606.5843 -0.37108559 -0.27223063 -0.71824122 -0.1227849 -2606.5843 0 Loop time of 0.806126 on 1 procs for 433 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 = -2606.54097213 -2606.58428098 -2606.58428098 Force two-norm initial, final = 14.6559 0.000525314 Force max component initial, final = 11.6753 0.000479498 Final line search alpha, max atom move = 1 0.000479498 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55101 | 0.55101 | 0.55101 | 0.0 | 68.35 Neigh | 0.13971 | 0.13971 | 0.13971 | 0.0 | 17.33 Comm | 0.033653 | 0.033653 | 0.033653 | 0.0 | 4.17 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.05 Other | | 0.08124 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 128 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 : 821803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821803 -2607.2327 -2607.2327 -4809.5379 8660.1504 -10105.861 -12982.903 -2607.2327 0 821900 -2607.258 -2607.258 -42.611603 703.78478 -1081.032 249.41245 -2607.258 0 822000 -2607.2581 -2607.2581 19.37231 10.498013 38.949851 8.6690666 -2607.2581 0 822100 -2607.2581 -2607.2581 48.250955 75.494238 5.2480879 64.010538 -2607.2581 0 822190 -2607.2581 -2607.2581 0.020846379 0.093423967 -0.0920723 0.061187468 -2607.2581 0 Loop time of 0.761761 on 1 procs for 387 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 = -2607.23272347 -2607.25810265 -2607.25810265 Force two-norm initial, final = 12.8034 0.000280042 Force max component initial, final = 8.66618 6.23356e-05 Final line search alpha, max atom move = 1 6.23356e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51677 | 0.51677 | 0.51677 | 0.0 | 67.84 Neigh | 0.14693 | 0.14693 | 0.14693 | 0.0 | 19.29 Comm | 0.033693 | 0.033693 | 0.033693 | 0.0 | 4.42 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.06389 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62844 ave 62844 max 62844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62844 Ave neighs/atom = 541.759 Neighbor list builds = 134 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 : 822190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822190 -2607.4728 -2607.4728 -1547.5044 9964.2984 -10255.33 -4351.4815 -2607.4728 0 822200 -2607.4765 -2607.4765 -791.87313 174.54356 95.806069 -2645.969 -2607.4765 0 822300 -2607.4772 -2607.4772 68.055077 117.26511 3.0885251 83.811597 -2607.4772 0 822400 -2607.4772 -2607.4772 12.419929 8.5323987 26.141861 2.5855278 -2607.4772 0 822500 -2607.4772 -2607.4772 1.2837835 3.0783258 1.7413932 -0.96836864 -2607.4772 0 822600 -2607.4772 -2607.4772 -0.0027809001 0.23241265 -0.12057544 -0.12017991 -2607.4772 0 822700 -2607.4772 -2607.4772 0.0015563553 0.0024834861 0.0022805738 -9.4994149e-05 -2607.4772 0 822794 -2607.4772 -2607.4772 8.1390379e-05 0.00010979602 4.7234404e-05 8.714071e-05 -2607.4772 0 Loop time of 1.35901 on 1 procs for 604 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 = -2607.47284685 -2607.47722773 -2607.47722773 Force two-norm initial, final = 10.0315 1.25722e-07 Force max component initial, final = 6.8444 7.32547e-08 Final line search alpha, max atom move = 1 7.32547e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 80.23 Neigh | 0.12421 | 0.12421 | 0.12421 | 0.0 | 9.14 Comm | 0.042985 | 0.042985 | 0.042985 | 0.0 | 3.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.1007 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822794 -2607.0303 -2607.0303 3334.1224 10719.726 -9486.3611 8769.0024 -2607.0303 0 822800 -2607.0385 -2607.0385 -1097.7846 -1255.9427 -514.88928 -1522.5218 -2607.0385 0 822900 -2607.042 -2607.042 -37.958184 -66.224625 0.88368843 -48.533615 -2607.042 0 823000 -2607.042 -2607.042 9.7053773 37.824587 12.104609 -20.813065 -2607.042 0 823100 -2607.042 -2607.042 -0.69541408 9.4979326 -6.3515176 -5.2326572 -2607.042 0 823200 -2607.042 -2607.042 -0.8462174 -0.392207 -2.3647825 0.21833725 -2607.042 0 823297 -2607.042 -2607.042 -0.12089414 -0.11366257 -0.15221665 -0.096803198 -2607.042 0 Loop time of 1.0745 on 1 procs for 503 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 = -2607.03026956 -2607.04204794 -2607.04204794 Force two-norm initial, final = 11.4056 0.000143942 Force max component initial, final = 7.15398 0.00010162 Final line search alpha, max atom move = 1 0.00010162 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71818 | 0.71818 | 0.71818 | 0.0 | 66.84 Neigh | 0.19988 | 0.19988 | 0.19988 | 0.0 | 18.60 Comm | 0.045419 | 0.045419 | 0.045419 | 0.0 | 4.23 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.1102 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 168 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 : 823297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823297 -2605.8189 -2605.8189 8964.0968 10356.462 -7906.4926 24442.321 -2605.8189 0 823300 -2605.8322 -2605.8322 9536.1919 -225.80199 2600.7176 26233.66 -2605.8322 0 823400 -2605.8947 -2605.8947 -55.814944 -6.187756 -78.110987 -83.146088 -2605.8947 0 823500 -2605.895 -2605.895 -1.7263449 2.7847961 26.513075 -34.476906 -2605.895 0 823600 -2605.895 -2605.895 19.376865 -1.9000683 36.494988 23.535676 -2605.895 0 823700 -2605.895 -2605.895 1.5137415 0.020984098 2.3531042 2.1671363 -2605.895 0 823800 -2605.895 -2605.895 -2.1892196 -1.6820198 -2.9040781 -1.9815611 -2605.895 0 823900 -2605.895 -2605.895 -1.2007031 0.05789731 -1.0911017 -2.568905 -2605.895 0 824000 -2605.895 -2605.895 1.233913 1.9772363 0.55831956 1.1661832 -2605.895 0 824100 -2605.895 -2605.895 -0.23663054 -0.32754113 -0.26893873 -0.11341176 -2605.895 0 824200 -2605.895 -2605.895 -0.027573095 -0.07674643 0.096305735 -0.10227859 -2605.895 0 824266 -2605.895 -2605.895 -0.17329379 -0.18474947 -0.31167803 -0.023453862 -2605.895 0 Loop time of 2.19853 on 1 procs for 969 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 = -2605.81891924 -2605.89501861 -2605.89501861 Force two-norm initial, final = 19.4199 0.000256708 Force max component initial, final = 16.3137 0.000208124 Final line search alpha, max atom move = 1 0.000208124 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6051 | 1.6051 | 1.6051 | 0.0 | 73.01 Neigh | 0.28305 | 0.28305 | 0.28305 | 0.0 | 12.87 Comm | 0.077659 | 0.077659 | 0.077659 | 0.0 | 3.53 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.06 Other | | 0.2311 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 190 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 : 824266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824266 -2603.986 -2603.986 14198.255 8977.0477 -5691.1243 39308.842 -2603.986 0 824300 -2604.1559 -2604.1559 -7594.967 -2633.5404 -8724.8645 -11426.496 -2604.1559 0 824400 -2604.1661 -2604.1661 -20.033449 -17.515835 -37.316339 -5.2681744 -2604.1661 0 824500 -2604.1667 -2604.1667 110.54867 959.71621 -171.22162 -456.84857 -2604.1667 0 824600 -2604.1667 -2604.1667 -1.9523267 52.156123 -48.166991 -9.8461118 -2604.1667 0 824700 -2604.1667 -2604.1667 -16.072311 -4.0137529 -27.777057 -16.426122 -2604.1667 0 824800 -2604.1667 -2604.1667 0.15351952 0.226113 0.18724336 0.047202191 -2604.1667 0 824900 -2604.1667 -2604.1667 0.097062327 0.004589413 0.17345308 0.11314449 -2604.1667 0 824931 -2604.1667 -2604.1667 -0.11566739 -0.035661021 -0.1316975 -0.17964364 -2604.1667 0 Loop time of 1.61967 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 = -2603.98599843 -2604.1667241 -2604.1667241 Force two-norm initial, final = 28.7688 0.000174241 Force max component initial, final = 26.2433 0.00011992 Final line search alpha, max atom move = 1 0.00011992 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1205 | 1.1205 | 1.1205 | 0.0 | 69.18 Neigh | 0.28096 | 0.28096 | 0.28096 | 0.0 | 17.35 Comm | 0.080426 | 0.080426 | 0.080426 | 0.0 | 4.97 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.05 Other | | 0.1368 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 201 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 : 824931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824931 -2601.8275 -2601.8275 17524.419 6589.467 -3760.936 49744.727 -2601.8275 0 825000 -2602.0931 -2602.0931 193.82463 392.01932 -1613.0237 1802.4782 -2602.0931 0 825100 -2602.0989 -2602.0989 71.469374 82.228694 86.744914 45.434514 -2602.0989 0 825200 -2602.0989 -2602.0989 -21.007291 -26.556246 -18.011525 -18.454103 -2602.0989 0 825300 -2602.0989 -2602.0989 0.89232079 0.20616204 0.67937991 1.7914204 -2602.0989 0 825400 -2602.0989 -2602.0989 -12.133053 -12.763928 -13.295333 -10.339899 -2602.0989 0 825500 -2602.0989 -2602.0989 0.03150104 0.082207936 -0.035995828 0.048291011 -2602.0989 0 825600 -2602.0989 -2602.0989 0.010546738 -0.018562495 0.039920331 0.010282378 -2602.0989 0 825630 -2602.0989 -2602.0989 0.00013676002 0.00044695221 0.00034079732 -0.00037746948 -2602.0989 0 Loop time of 1.47396 on 1 procs for 699 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 = -2601.82747424 -2602.09893561 -2602.09893561 Force two-norm initial, final = 35.587 1.219e-06 Force max component initial, final = 33.2252 2.98716e-07 Final line search alpha, max atom move = 1 2.98716e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 68.94 Neigh | 0.2557 | 0.2557 | 0.2557 | 0.0 | 17.35 Comm | 0.061663 | 0.061663 | 0.061663 | 0.0 | 4.18 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.1394 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 200 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 : 825630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825630 -2599.6175 -2599.6175 18596.973 4134.6324 -2276.1663 53932.453 -2599.6175 0 825700 -2599.9232 -2599.9232 -150.72245 47.609359 -194.41423 -305.36247 -2599.9232 0 825800 -2599.9284 -2599.9284 21.26936 172.98532 -74.906998 -34.270245 -2599.9284 0 825900 -2599.9285 -2599.9285 -38.767158 95.778079 -154.19121 -57.888346 -2599.9285 0 826000 -2599.9285 -2599.9285 -18.545073 4.1941359 -15.141328 -44.688028 -2599.9285 0 826100 -2599.9285 -2599.9285 1.2274892 1.6616901 -2.6466092 4.6673867 -2599.9285 0 826200 -2599.9285 -2599.9285 -0.21298976 -0.56779652 -0.37847656 0.30730379 -2599.9285 0 826300 -2599.9285 -2599.9285 0.046406967 -0.032832402 0.064827958 0.10722535 -2599.9285 0 826400 -2599.9285 -2599.9285 0.0002239377 0.0012537888 0.0019420143 -0.00252399 -2599.9285 0 826500 -2599.9285 -2599.9285 6.4716868e-06 -3.8410294e-05 -1.9289942e-05 7.7115297e-05 -2599.9285 0 826600 -2599.9285 -2599.9285 -2.4398361e-05 -2.1329806e-05 -2.1463397e-05 -3.040188e-05 -2599.9285 0 826682 -2599.9285 -2599.9285 7.2060734e-07 1.0730787e-06 4.7054456e-07 6.1819879e-07 -2599.9285 0 Loop time of 2.06621 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.61749719 -2599.92851101 -2599.92851101 Force two-norm initial, final = 38.3096 1.05434e-09 Force max component initial, final = 36.0422 7.17643e-10 Final line search alpha, max atom move = 1 7.17643e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 70.87 Neigh | 0.31236 | 0.31236 | 0.31236 | 0.0 | 15.12 Comm | 0.086608 | 0.086608 | 0.086608 | 0.0 | 4.19 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.06 Other | | 0.2015 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 260 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 : 826682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826682 -2597.5235 -2597.5235 17995.45 1489.5612 -1236.1688 53732.957 -2597.5235 0 826700 -2597.7871 -2597.7871 -6770.949 -14935.869 -5081.3278 -295.6498 -2597.7871 0 826800 -2597.8272 -2597.8272 99.838574 110.18677 85.996086 103.33287 -2597.8272 0 826900 -2597.8274 -2597.8274 18.331165 10.932287 25.759341 18.301869 -2597.8274 0 827000 -2597.8274 -2597.8274 27.941019 -1.9593873 27.175638 58.606806 -2597.8274 0 827100 -2597.8275 -2597.8275 -5.5001887 0.94616975 -15.426108 -2.0206281 -2597.8275 0 827200 -2597.8275 -2597.8275 -0.086344877 -0.20007446 -0.18848535 0.12952517 -2597.8275 0 827300 -2597.8275 -2597.8275 -0.00070351953 0.11771404 -0.030679984 -0.089144618 -2597.8275 0 827400 -2597.8275 -2597.8275 -0.0081346871 0.022854678 -0.03811569 -0.0091430487 -2597.8275 0 827500 -2597.8275 -2597.8275 -1.3179477e-07 -5.3783753e-08 -3.2160126e-07 -1.9999298e-08 -2597.8275 0 827535 -2597.8275 -2597.8275 4.7068071e-07 4.9311818e-07 6.165182e-07 3.0240576e-07 -2597.8275 0 Loop time of 1.65698 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.52347175 -2597.82745145 -2597.82745145 Force two-norm initial, final = 38.0308 6.5987e-10 Force max component initial, final = 35.931 4.125e-10 Final line search alpha, max atom move = 1 4.125e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 70.91 Neigh | 0.25106 | 0.25106 | 0.25106 | 0.0 | 15.15 Comm | 0.069784 | 0.069784 | 0.069784 | 0.0 | 4.21 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.06 Other | | 0.1599 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 216 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 : 827535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827535 -2595.6278 -2595.6278 16796.89 83.498916 -537.68431 50844.856 -2595.6278 0 827600 -2595.8892 -2595.8892 -964.78039 -1375.2105 -689.72767 -829.40299 -2595.8892 0 827700 -2595.8951 -2595.8951 681.4641 1496.4979 613.5885 -65.694146 -2595.8951 0 827800 -2595.8953 -2595.8953 -70.574937 -26.805122 -155.63829 -29.281403 -2595.8953 0 827900 -2595.8953 -2595.8953 1.1623925 2.6475052 -21.814243 22.653915 -2595.8953 0 828000 -2595.8953 -2595.8953 -1.624832 -3.6336163 2.3518152 -3.5926949 -2595.8953 0 828100 -2595.8953 -2595.8953 -0.14586464 -1.0897103 0.30694043 0.34517597 -2595.8953 0 828200 -2595.8953 -2595.8953 0.017432605 -0.42057099 1.2901384 -0.81726963 -2595.8953 0 828300 -2595.8953 -2595.8953 -0.00074253048 0.01557263 0.0033917378 -0.021191959 -2595.8953 0 828400 -2595.8953 -2595.8953 -2.6811105e-05 0.00010985916 -0.00052815523 0.00033786275 -2595.8953 0 828422 -2595.8953 -2595.8953 -9.1850339e-06 -2.9126579e-05 2.6566618e-05 -2.4995141e-05 -2595.8953 0 Loop time of 1.69619 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.6278454 -2595.8952626 -2595.8952626 Force two-norm initial, final = 35.9209 6.16066e-08 Force max component initial, final = 34.0211 1.95029e-08 Final line search alpha, max atom move = 1 1.95029e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2384 | 1.2384 | 1.2384 | 0.0 | 73.01 Neigh | 0.21637 | 0.21637 | 0.21637 | 0.0 | 12.76 Comm | 0.070729 | 0.070729 | 0.070729 | 0.0 | 4.17 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.07 Other | | 0.1694 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 184 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 : 828422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828422 -2593.9588 -2593.9588 15081.791 -874.03476 -154.73204 46274.141 -2593.9588 0 828500 -2594.1755 -2594.1755 265.2594 -452.44437 1703.6773 -455.45471 -2594.1755 0 828600 -2594.1789 -2594.1789 21.092123 52.977996 -6.9766679 17.275041 -2594.1789 0 828700 -2594.1789 -2594.1789 13.082927 13.014976 12.6139 13.619905 -2594.1789 0 828800 -2594.179 -2594.179 23.83893 26.175776 32.814599 12.526416 -2594.179 0 828900 -2594.179 -2594.179 2.742475 1.1666204 3.0500224 4.010782 -2594.179 0 829000 -2594.179 -2594.179 1.2060479 1.0362703 3.6083049 -1.0264317 -2594.179 0 829023 -2594.179 -2594.179 -0.69558606 -0.87610443 -0.41322094 -0.7974328 -2594.179 0 Loop time of 1.30899 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.95875591 -2594.17896262 -2594.17896262 Force two-norm initial, final = 32.6534 0.00134214 Force max component initial, final = 30.9815 0.000586955 Final line search alpha, max atom move = 1 0.000586955 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83243 | 0.83243 | 0.83243 | 0.0 | 63.59 Neigh | 0.30122 | 0.30122 | 0.30122 | 0.0 | 23.01 Comm | 0.058076 | 0.058076 | 0.058076 | 0.0 | 4.44 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.05 Other | | 0.1164 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 243 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 : 829023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829023 -2594.0483 -2594.0483 1027.2563 244.0717 -379.87195 3217.5692 -2594.0483 0 829100 -2594.0495 -2594.0495 -80.686633 -221.6883 75.959336 -96.330936 -2594.0495 0 829200 -2594.0495 -2594.0495 5.6677776 3.7911977 1.0073381 12.204797 -2594.0495 0 829300 -2594.0495 -2594.0495 -0.53851339 -1.2411024 1.6250869 -1.9995247 -2594.0495 0 829400 -2594.0495 -2594.0495 -1.8218823 -2.6910463 -0.77495706 -1.9996435 -2594.0495 0 829497 -2594.0495 -2594.0495 -0.043477616 0.14570023 0.28986656 -0.56599964 -2594.0495 0 Loop time of 0.890525 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.04829883 -2594.04950937 -2594.04950937 Force two-norm initial, final = 2.28867 0.000459424 Force max component initial, final = 2.15546 0.000379165 Final line search alpha, max atom move = 1 0.000379165 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66841 | 0.66841 | 0.66841 | 0.0 | 75.06 Neigh | 0.092901 | 0.092901 | 0.092901 | 0.0 | 10.43 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 4.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.09214 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829497 -2592.3966 -2592.3966 13112.362 -1451.5372 -45.094858 40833.719 -2592.3966 0 829500 -2592.4316 -2592.4316 16573.91 3476.1755 477.57039 45767.985 -2592.4316 0 829600 -2592.5669 -2592.5669 -45.486935 112.41706 -72.468699 -176.40917 -2592.5669 0 829700 -2592.5675 -2592.5675 -313.29248 -500.21196 -593.06571 153.40024 -2592.5675 0 829800 -2592.5676 -2592.5676 1.0633914 0.60171461 -3.2171146 5.8055741 -2592.5676 0 829900 -2592.5676 -2592.5676 -13.096275 -14.43539 -16.089368 -8.7640681 -2592.5676 0 830000 -2592.5676 -2592.5676 -0.080638994 -0.12414623 -0.0049149322 -0.11285582 -2592.5676 0 830100 -2592.5676 -2592.5676 -0.11828189 -0.055252731 -0.058375471 -0.24121746 -2592.5676 0 830187 -2592.5676 -2592.5676 0.0043009425 0.0087044437 0.012382378 -0.0081839944 -2592.5676 0 Loop time of 1.36994 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.39656927 -2592.56758597 -2592.56758597 Force two-norm initial, final = 28.7933 1.17969e-05 Force max component initial, final = 27.3559 8.29919e-06 Final line search alpha, max atom move = 1 8.29919e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96532 | 0.96532 | 0.96532 | 0.0 | 70.46 Neigh | 0.21167 | 0.21167 | 0.21167 | 0.0 | 15.45 Comm | 0.05816 | 0.05816 | 0.05816 | 0.0 | 4.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1338 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 186 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 : 830187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830187 -2591.1915 -2591.1915 10978.517 -1874.553 69.116422 34740.987 -2591.1915 0 830200 -2591.2935 -2591.2935 1768.1305 542.11623 -3928.8967 8691.1721 -2591.2935 0 830300 -2591.3166 -2591.3166 -697.16082 35.173886 -1417.8493 -708.807 -2591.3166 0 830400 -2591.3168 -2591.3168 -16.624327 -11.564272 59.422462 -97.731171 -2591.3168 0 830500 -2591.3168 -2591.3168 -0.83214063 -0.57932272 -11.516187 9.5990879 -2591.3168 0 830600 -2591.3168 -2591.3168 0.071467285 0.13446959 0.55020376 -0.47027149 -2591.3168 0 830700 -2591.3168 -2591.3168 -9.5652356e-07 0.0069719818 -0.002299181 -0.0046756704 -2591.3168 0 830800 -2591.3168 -2591.3168 0.00063061575 -0.00023414641 -0.0011786564 0.00330465 -2591.3168 0 830900 -2591.3168 -2591.3168 -6.5911516e-07 7.7722018e-05 -0.00010539059 2.5691228e-05 -2591.3168 0 831000 -2591.3168 -2591.3168 7.1357094e-07 8.693544e-07 8.8095463e-07 3.904038e-07 -2591.3168 0 831016 -2591.3168 -2591.3168 8.4912127e-08 1.0203011e-07 2.6876608e-08 1.2582966e-07 -2591.3168 0 Loop time of 1.58315 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.19146591 -2591.31677204 -2591.31677204 Force two-norm initial, final = 24.5047 1.54233e-10 Force max component initial, final = 23.2862 8.4341e-11 Final line search alpha, max atom move = 1 8.4341e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 71.71 Neigh | 0.22513 | 0.22513 | 0.22513 | 0.0 | 14.22 Comm | 0.066519 | 0.066519 | 0.066519 | 0.0 | 4.20 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.06 Other | | 0.155 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 188 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 : 831016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831016 -2590.1996 -2590.1996 8921.8465 -2042.2728 41.581577 28766.231 -2590.1996 0 831100 -2590.2858 -2590.2858 940.31695 25.72858 947.1946 1848.0277 -2590.2858 0 831200 -2590.2865 -2590.2865 49.237739 4.0626676 -1.1469516 144.7975 -2590.2865 0 831300 -2590.2865 -2590.2865 -11.297499 -8.2184085 -5.4574611 -20.216628 -2590.2865 0 831400 -2590.2865 -2590.2865 8.563294 9.6956572 4.0724293 11.921796 -2590.2865 0 831500 -2590.2865 -2590.2865 0.44285865 0.27099232 0.95301033 0.10457332 -2590.2865 0 831600 -2590.2865 -2590.2865 -0.34115959 -0.50444935 0.089641376 -0.60867078 -2590.2865 0 831612 -2590.2865 -2590.2865 -0.22567273 -0.12467044 -0.64044131 0.088093556 -2590.2865 0 Loop time of 1.24677 on 1 procs for 596 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 = -2590.19956868 -2590.28651565 -2590.28651565 Force two-norm initial, final = 20.2999 0.000451418 Force max component initial, final = 19.2901 0.000429613 Final line search alpha, max atom move = 1 0.000429613 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83335 | 0.83335 | 0.83335 | 0.0 | 66.84 Neigh | 0.24154 | 0.24154 | 0.24154 | 0.0 | 19.37 Comm | 0.054449 | 0.054449 | 0.054449 | 0.0 | 4.37 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.1166 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 200 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 : 831612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831612 -2589.4096 -2589.4096 7121.3501 -1839.7089 194.8646 23008.895 -2589.4096 0 831700 -2589.4656 -2589.4656 65.578351 78.852697 82.822789 35.059567 -2589.4656 0 831800 -2589.4659 -2589.4659 -19.587615 33.929914 -168.09933 75.406573 -2589.4659 0 831900 -2589.4659 -2589.4659 8.1099116 -4.8571309 3.9751069 25.211759 -2589.4659 0 832000 -2589.4659 -2589.4659 -2.6099801 -1.1349902 -4.4266764 -2.2682738 -2589.4659 0 832100 -2589.4659 -2589.4659 -2.0017789 0.022875369 -0.20623525 -5.8219769 -2589.4659 0 832200 -2589.4659 -2589.4659 0.15208479 -0.11719605 0.83073588 -0.25728546 -2589.4659 0 832300 -2589.4659 -2589.4659 1.2628152 1.9257511 -0.047154123 1.9098485 -2589.4659 0 832400 -2589.4659 -2589.4659 -0.1226509 0.41247647 -0.18676482 -0.59366436 -2589.4659 0 832500 -2589.4659 -2589.4659 -0.046341649 -0.088214566 -0.025408056 -0.025402324 -2589.4659 0 832600 -2589.4659 -2589.4659 -0.10299267 -0.14960997 -0.22500112 0.06563307 -2589.4659 0 832700 -2589.4659 -2589.4659 0.0071814815 0.067609263 -0.0031249234 -0.042939895 -2589.4659 0 832727 -2589.4659 -2589.4659 -0.083472262 -0.0913517 -0.060004478 -0.09906061 -2589.4659 0 Loop time of 1.98167 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.40957265 -2589.46593258 -2589.46593258 Force two-norm initial, final = 16.2403 9.95321e-05 Force max component initial, final = 15.4352 6.64537e-05 Final line search alpha, max atom move = 1 6.64537e-05 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5088 | 1.5088 | 1.5088 | 0.0 | 76.14 Neigh | 0.18361 | 0.18361 | 0.18361 | 0.0 | 9.27 Comm | 0.081511 | 0.081511 | 0.081511 | 0.0 | 4.11 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.06 Other | | 0.2062 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832727 -2588.81 -2588.81 5426.8371 -1370.9741 158.44862 17493.037 -2588.81 0 832800 -2588.8427 -2588.8427 -65.012848 -72.706576 -76.510552 -45.821416 -2588.8427 0 832900 -2588.843 -2588.843 -103.96337 -258.59148 3.6704803 -56.969106 -2588.843 0 833000 -2588.843 -2588.843 1.4599705 0.91980999 1.6229727 1.8371287 -2588.843 0 833100 -2588.843 -2588.843 0.023188813 0.35819535 -0.1576445 -0.1309844 -2588.843 0 833200 -2588.843 -2588.843 -0.074906536 -0.0063318306 -0.16442783 -0.053959944 -2588.843 0 833284 -2588.843 -2588.843 -0.022446157 -0.028399026 0.0065581316 -0.045497576 -2588.843 0 Loop time of 1.15657 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.81003517 -2588.84301976 -2588.84301976 Force two-norm initial, final = 12.3395 3.65301e-05 Force max component initial, final = 11.7386 3.05311e-05 Final line search alpha, max atom move = 1 3.05311e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80503 | 0.80503 | 0.80503 | 0.0 | 69.61 Neigh | 0.18803 | 0.18803 | 0.18803 | 0.0 | 16.26 Comm | 0.049408 | 0.049408 | 0.049408 | 0.0 | 4.27 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.06 Other | | 0.1133 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833284 -2588.3923 -2588.3923 3606.1111 -1187.2282 11.802214 11993.759 -2588.3923 0 833300 -2588.4059 -2588.4059 -399.19733 1168.9459 -516.1517 -1850.3862 -2588.4059 0 833400 -2588.4082 -2588.4082 -67.436022 -2.834035 -131.81661 -67.65742 -2588.4082 0 833500 -2588.4083 -2588.4083 -14.690994 -17.945397 6.9373595 -33.064945 -2588.4083 0 833600 -2588.4083 -2588.4083 -2.1407166 -1.488644 2.0473199 -6.9808257 -2588.4083 0 833700 -2588.4083 -2588.4083 0.64263618 -1.3618575 1.7909329 1.4988332 -2588.4083 0 833800 -2588.4083 -2588.4083 -0.03464338 0.76903115 -0.44489084 -0.42807045 -2588.4083 0 833900 -2588.4083 -2588.4083 0.023205373 -0.33021213 0.29263314 0.1071951 -2588.4083 0 833931 -2588.4083 -2588.4083 0.32628875 0.68385613 0.20323448 0.091775646 -2588.4083 0 Loop time of 1.22269 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.39233153 -2588.40831234 -2588.40831234 Force two-norm initial, final = 8.47949 0.000494145 Force max component initial, final = 8.0503 0.000459092 Final line search alpha, max atom move = 1 0.000459092 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88203 | 0.88203 | 0.88203 | 0.0 | 72.14 Neigh | 0.16895 | 0.16895 | 0.16895 | 0.0 | 13.82 Comm | 0.051133 | 0.051133 | 0.051133 | 0.0 | 4.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1196 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 145 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 : 833931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833931 -2588.1515 -2588.1515 2049.9456 -635.33745 -41.476235 6826.6504 -2588.1515 0 834000 -2588.1567 -2588.1567 -705.96292 -731.48391 -825.67755 -560.72729 -2588.1567 0 834100 -2588.1569 -2588.1569 4.5702892 6.5155723 10.17768 -2.982385 -2588.1569 0 834200 -2588.1569 -2588.1569 -0.36071019 -0.8399461 -0.22795635 -0.014228114 -2588.1569 0 834300 -2588.1569 -2588.1569 -0.064642183 -0.29105614 0.2211969 -0.1240673 -2588.1569 0 834400 -2588.1569 -2588.1569 0.075109944 0.0034021228 0.057118164 0.16480954 -2588.1569 0 834500 -2588.1569 -2588.1569 -0.030005503 -0.040744724 0.038070581 -0.087342366 -2588.1569 0 834600 -2588.1569 -2588.1569 0.0065720956 0.0041844202 0.00025250809 0.015279359 -2588.1569 0 834700 -2588.1569 -2588.1569 7.4632899e-06 -0.00038649959 -0.00029768975 0.0007065792 -2588.1569 0 834729 -2588.1569 -2588.1569 7.9940461e-05 -0.00053119274 -0.00015963427 0.0009306484 -2588.1569 0 Loop time of 1.44896 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.15150041 -2588.15685391 -2588.15685391 Force two-norm initial, final = 4.82862 7.3998e-07 Force max component initial, final = 4.58286 6.24763e-07 Final line search alpha, max atom move = 1 6.24763e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1255 | 1.1255 | 1.1255 | 0.0 | 77.68 Neigh | 0.10843 | 0.10843 | 0.10843 | 0.0 | 7.48 Comm | 0.058401 | 0.058401 | 0.058401 | 0.0 | 4.03 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.07 Other | | 0.1554 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834729 -2588.0828 -2588.0828 685.24087 32.752859 -58.761303 2081.7311 -2588.0828 0 834800 -2588.0833 -2588.0833 7.093701 19.879265 26.325958 -24.924119 -2588.0833 0 834900 -2588.0833 -2588.0833 -1.1238744 2.3265985 2.6770423 -8.3752639 -2588.0833 0 835000 -2588.0833 -2588.0833 4.9703293 11.501351 -1.6420496 5.0516869 -2588.0833 0 835068 -2588.0833 -2588.0833 0.28471652 0.53521979 0.025083343 0.29384642 -2588.0833 0 Loop time of 0.679779 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.08284255 -2588.0833242 -2588.0833242 Force two-norm initial, final = 1.46227 0.000428221 Force max component initial, final = 1.39764 0.000359349 Final line search alpha, max atom move = 1 0.000359349 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48633 | 0.48633 | 0.48633 | 0.0 | 71.54 Neigh | 0.098639 | 0.098639 | 0.098639 | 0.0 | 14.51 Comm | 0.028269 | 0.028269 | 0.028269 | 0.0 | 4.16 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.06604 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835068 -2588.1847 -2588.1847 -850.9071 240.09867 -13.351758 -2779.4682 -2588.1847 0 835100 -2588.1856 -2588.1856 -442.5612 -72.238004 -730.08811 -525.35748 -2588.1856 0 835200 -2588.1856 -2588.1856 8.8185607 5.4322407 20.345021 0.67841984 -2588.1856 0 835300 -2588.1856 -2588.1856 -2.2346774 -3.3164968 -1.6367584 -1.7507771 -2588.1856 0 835400 -2588.1856 -2588.1856 -0.007972434 -0.19256658 0.035919401 0.13272988 -2588.1856 0 835471 -2588.1856 -2588.1856 0.0029013767 0.041798583 -0.0082447878 -0.024849665 -2588.1856 0 Loop time of 0.817686 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.18474206 -2588.18563338 -2588.18563338 Force two-norm initial, final = 1.96066 6.40196e-05 Force max component initial, final = 1.86615 2.80626e-05 Final line search alpha, max atom move = 1 2.80626e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57268 | 0.57268 | 0.57268 | 0.0 | 70.04 Neigh | 0.13212 | 0.13212 | 0.13212 | 0.0 | 16.16 Comm | 0.034261 | 0.034261 | 0.034261 | 0.0 | 4.19 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.06 Other | | 0.07803 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62620 ave 62620 max 62620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62620 Ave neighs/atom = 539.828 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835471 -2588.4586 -2588.4586 -2294.4115 643.93617 -136.03955 -7391.1311 -2588.4586 0 835500 -2588.4646 -2588.4646 -154.72135 -200.28979 -82.760619 -181.11363 -2588.4646 0 835600 -2588.4651 -2588.4651 -24.70665 -32.929022 -33.42696 -7.7639681 -2588.4651 0 835700 -2588.4651 -2588.4651 -9.9541704 -15.930712 -8.3513037 -5.5804953 -2588.4651 0 835800 -2588.4651 -2588.4651 0.43381831 0.50122075 0.062071042 0.73816313 -2588.4651 0 835900 -2588.4651 -2588.4651 0.17886245 -0.14124901 0.29893146 0.37890492 -2588.4651 0 836000 -2588.4651 -2588.4651 -0.001795026 0.015950422 -0.0066485459 -0.014686955 -2588.4651 0 836100 -2588.4651 -2588.4651 -0.01558474 -0.014141607 -0.020859392 -0.011753222 -2588.4651 0 836200 -2588.4651 -2588.4651 0.00068814948 0.0011630986 0.00022832988 0.00067301995 -2588.4651 0 836212 -2588.4651 -2588.4651 -6.1997237e-06 -0.00013148531 0.00034143913 -0.00022855299 -2588.4651 0 Loop time of 1.33615 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.45856064 -2588.46510319 -2588.46510319 Force two-norm initial, final = 5.22077 3.23361e-07 Force max component initial, final = 4.96224 2.29212e-07 Final line search alpha, max atom move = 1 2.29212e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99569 | 0.99569 | 0.99569 | 0.0 | 74.52 Neigh | 0.15358 | 0.15358 | 0.15358 | 0.0 | 11.49 Comm | 0.054472 | 0.054472 | 0.054472 | 0.0 | 4.08 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.06 Other | | 0.1314 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 130 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 : 836212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836212 -2588.9109 -2588.9109 -3635.4929 1031.1462 21.79035 -11959.415 -2588.9109 0 836300 -2588.9282 -2588.9282 34.77865 -268.00889 -132.51104 504.85588 -2588.9282 0 836400 -2588.9283 -2588.9283 3.8548483 3.8275486 6.128699 1.6082972 -2588.9283 0 836500 -2588.9283 -2588.9283 2.4142846 -2.2193158 9.0360833 0.42608627 -2588.9283 0 836535 -2588.9283 -2588.9283 -1.2250303 0.13098435 -2.6009401 -1.205135 -2588.9283 0 Loop time of 0.69947 on 1 procs for 323 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 = -2588.91094674 -2588.92834863 -2588.92834863 Force two-norm initial, final = 8.44517 0.0023307 Force max component initial, final = 8.02839 0.00174574 Final line search alpha, max atom move = 1 0.00174574 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45042 | 0.45042 | 0.45042 | 0.0 | 64.39 Neigh | 0.15666 | 0.15666 | 0.15666 | 0.0 | 22.40 Comm | 0.030906 | 0.030906 | 0.030906 | 0.0 | 4.42 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.06 Other | | 0.06099 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 128 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 : 836535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836535 -2589.5477 -2589.5477 -5255.1689 1224.7234 -283.94862 -16706.282 -2589.5477 0 836600 -2589.581 -2589.581 -630.22815 -720.55109 -704.63486 -465.49852 -2589.581 0 836700 -2589.5817 -2589.5817 -11.620779 -11.075469 -20.272519 -3.5143474 -2589.5817 0 836800 -2589.5817 -2589.5817 -7.3349503 -12.773433 -5.3864536 -3.8449647 -2589.5817 0 836900 -2589.5817 -2589.5817 -3.0832903 -7.2573419 -4.0756031 2.0830741 -2589.5817 0 837000 -2589.5817 -2589.5817 0.32803641 0.32203909 -0.30439673 0.96646687 -2589.5817 0 837100 -2589.5817 -2589.5817 0.28089659 0.25174312 0.096779169 0.49416749 -2589.5817 0 837120 -2589.5817 -2589.5817 -0.0066622948 -0.056823328 0.056367793 -0.019531349 -2589.5817 0 Loop time of 1.18471 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.54765587 -2589.58172929 -2589.58172929 Force two-norm initial, final = 11.777 0.000119495 Force max component initial, final = 11.213 3.81283e-05 Final line search alpha, max atom move = 1 3.81283e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83037 | 0.83037 | 0.83037 | 0.0 | 70.09 Neigh | 0.19029 | 0.19029 | 0.19029 | 0.0 | 16.06 Comm | 0.050121 | 0.050121 | 0.050121 | 0.0 | 4.23 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.06 Other | | 0.1131 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837120 -2590.3781 -2590.3781 -6567.3895 1563.366 -145.91766 -21119.617 -2590.3781 0 837200 -2590.4328 -2590.4328 -237.40264 -626.82603 28.238355 -113.62025 -2590.4328 0 837300 -2590.4339 -2590.4339 10.332865 -14.009322 22.480449 22.527467 -2590.4339 0 837400 -2590.4339 -2590.4339 -3.7839036 63.52725 -5.979272 -68.899689 -2590.4339 0 837500 -2590.4339 -2590.4339 -2.4071342 3.3279461 -7.6934573 -2.8558914 -2590.4339 0 837600 -2590.4339 -2590.4339 -0.69775041 0.95501434 -1.3762903 -1.6719753 -2590.4339 0 837700 -2590.4339 -2590.4339 0.41113819 0.52357959 0.59437831 0.11545667 -2590.4339 0 837800 -2590.4339 -2590.4339 -0.00049467313 0.0056514808 -0.0033078685 -0.0038276317 -2590.4339 0 837900 -2590.4339 -2590.4339 1.3943656e-06 1.1911237e-06 -8.5533024e-07 3.8473033e-06 -2590.4339 0 837954 -2590.4339 -2590.4339 3.1725666e-08 -5.1996577e-08 -1.353595e-07 2.8253307e-07 -2590.4339 0 Loop time of 1.60891 on 1 procs for 834 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 = -2590.37806108 -2590.43391897 -2590.43391897 Force two-norm initial, final = 14.8964 2.80489e-10 Force max component initial, final = 14.1715 1.89582e-10 Final line search alpha, max atom move = 1 1.89582e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1678 | 1.1678 | 1.1678 | 0.0 | 72.59 Neigh | 0.21637 | 0.21637 | 0.21637 | 0.0 | 13.45 Comm | 0.066247 | 0.066247 | 0.066247 | 0.0 | 4.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1573 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 190 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 : 837954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837954 -2591.4135 -2591.4135 -8021.0377 1578.8973 -51.932888 -25590.077 -2591.4135 0 838000 -2591.4938 -2591.4938 568.63308 -1148.1281 -219.25113 3073.2784 -2591.4938 0 838100 -2591.4971 -2591.4971 -7.1559828 -71.605411 19.628804 30.508659 -2591.4971 0 838200 -2591.4972 -2591.4972 -49.774955 -58.426999 -79.570383 -11.327482 -2591.4972 0 838300 -2591.4972 -2591.4972 0.86105242 28.113861 -3.9506308 -21.580073 -2591.4972 0 838400 -2591.4972 -2591.4972 -0.015500244 -0.065605787 -0.013482813 0.032587869 -2591.4972 0 838497 -2591.4972 -2591.4972 0.0048266921 -0.025076344 0.018714036 0.020842384 -2591.4972 0 Loop time of 1.18897 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.41350067 -2591.49718148 -2591.49718148 Force two-norm initial, final = 18.0401 2.52963e-05 Force max component initial, final = 17.1657 1.68138e-05 Final line search alpha, max atom move = 1 1.68138e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76781 | 0.76781 | 0.76781 | 0.0 | 64.58 Neigh | 0.26367 | 0.26367 | 0.26367 | 0.0 | 22.18 Comm | 0.051907 | 0.051907 | 0.051907 | 0.0 | 4.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.06 Other | | 0.1048 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62741 ave 62741 max 62741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62741 Ave neighs/atom = 540.871 Neighbor list builds = 220 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 : 838497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838497 -2592.666 -2592.666 -9451.9369 1554.5857 -18.981447 -29891.415 -2592.666 0 838500 -2592.6891 -2592.6891 -1265.5241 -22981.534 -15606.086 34791.048 -2592.6891 0 838600 -2592.7819 -2592.7819 215.34665 1096.7654 172.25796 -622.98342 -2592.7819 0 838700 -2592.7829 -2592.7829 127.2216 242.34606 200.79021 -61.471478 -2592.7829 0 838800 -2592.7829 -2592.7829 29.200522 127.69548 -27.554273 -12.539645 -2592.7829 0 838900 -2592.7829 -2592.7829 7.574815 4.1479041 8.7006523 9.8758885 -2592.7829 0 839000 -2592.7829 -2592.7829 0.017833616 0.15785532 0.86616557 -0.97052005 -2592.7829 0 839100 -2592.7829 -2592.7829 0.064762901 0.15000376 0.39279587 -0.34851092 -2592.7829 0 839200 -2592.7829 -2592.7829 0.11270006 0.22497081 -0.02559492 0.13872428 -2592.7829 0 839202 -2592.7829 -2592.7829 0.0045317241 -0.0059071212 0.0075564372 0.011945856 -2592.7829 0 Loop time of 1.51522 on 1 procs for 705 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 = -2592.66595279 -2592.78294998 -2592.78294998 Force two-norm initial, final = 21.0743 7.13413e-05 Force max component initial, final = 20.0431 1.94501e-05 Final line search alpha, max atom move = 1 1.94501e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 66.17 Neigh | 0.30828 | 0.30828 | 0.30828 | 0.0 | 20.35 Comm | 0.065602 | 0.065602 | 0.065602 | 0.0 | 4.33 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1376 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 254 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 : 839202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839202 -2594.1449 -2594.1449 -10962.919 1164.0868 22.651267 -34075.495 -2594.1449 0 839300 -2594.2997 -2594.2997 1384.1494 1208.3597 283.01189 2661.0766 -2594.2997 0 839400 -2594.3004 -2594.3004 -15.295183 -19.79865 14.977355 -41.064255 -2594.3004 0 839500 -2594.3004 -2594.3004 12.278747 19.357895 6.3652939 11.113051 -2594.3004 0 839600 -2594.3004 -2594.3004 0.30386253 -0.48621086 0.8058875 0.59191096 -2594.3004 0 839700 -2594.3004 -2594.3004 -0.65102797 -0.80781861 -0.71143693 -0.43382835 -2594.3004 0 839800 -2594.3004 -2594.3004 0.12679141 0.36964875 0.085691497 -0.074966015 -2594.3004 0 839900 -2594.3004 -2594.3004 0.19988507 0.17648143 0.20398936 0.21918441 -2594.3004 0 840000 -2594.3004 -2594.3004 0.00024175456 0.00057343768 0.00047090781 -0.0003190818 -2594.3004 0 840092 -2594.3004 -2594.3004 5.4661159e-07 8.1131002e-08 1.4597867e-07 1.4127251e-06 -2594.3004 0 Loop time of 1.77414 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.1449077 -2594.30043384 -2594.30043384 Force two-norm initial, final = 24.0199 9.57974e-10 Force max component initial, final = 22.8383 9.46854e-10 Final line search alpha, max atom move = 1 9.46854e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.268 | 1.268 | 1.268 | 0.0 | 71.47 Neigh | 0.25971 | 0.25971 | 0.25971 | 0.0 | 14.64 Comm | 0.073164 | 0.073164 | 0.073164 | 0.0 | 4.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.06 Other | | 0.172 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 210 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 : 840092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840092 -2595.8544 -2595.8544 -12474.979 538.15537 209.94871 -38173.042 -2595.8544 0 840100 -2595.9873 -2595.9873 -454.50676 647.66118 2514.5452 -4525.7266 -2595.9873 0 840200 -2596.0509 -2596.0509 -330.51559 -1647.7209 -96.440287 752.61441 -2596.0509 0 840300 -2596.0519 -2596.0519 -2.1495999 -23.439488 85.996054 -69.005365 -2596.0519 0 840400 -2596.052 -2596.052 3.1663682 4.1753994 2.0492609 3.2744442 -2596.052 0 840500 -2596.052 -2596.052 -1.7900064 -1.4713572 -3.4834545 -0.41520731 -2596.052 0 840600 -2596.052 -2596.052 -0.2076766 0.60824387 -1.5435791 0.31230543 -2596.052 0 840700 -2596.052 -2596.052 0.016335278 0.024277953 0.011578063 0.013149817 -2596.052 0 840800 -2596.052 -2596.052 -1.4711206e-06 8.2724604e-06 2.9177952e-05 -4.1863775e-05 -2596.052 0 840885 -2596.052 -2596.052 -9.9065437e-07 -1.3984171e-06 -1.3787288e-06 -1.9481723e-07 -2596.052 0 Loop time of 1.66368 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.85436533 -2596.05198361 -2596.05198361 Force two-norm initial, final = 26.8964 2.00502e-09 Force max component initial, final = 25.5712 9.36138e-10 Final line search alpha, max atom move = 1 9.36138e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1579 | 1.1579 | 1.1579 | 0.0 | 69.60 Neigh | 0.27642 | 0.27642 | 0.27642 | 0.0 | 16.61 Comm | 0.069831 | 0.069831 | 0.069831 | 0.0 | 4.20 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1583 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 224 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 : 840885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840885 -2597.7845 -2597.7845 -13579.291 -313.13778 539.26924 -40964.004 -2597.7845 0 840900 -2597.9834 -2597.9834 -6744.4084 -6276.0213 -5490.2194 -8466.9845 -2597.9834 0 841000 -2598.0196 -2598.0196 911.17944 1011.831 -90.787383 1812.4947 -2598.0196 0 841100 -2598.0205 -2598.0205 -97.68497 -333.97849 150.44984 -109.52626 -2598.0205 0 841200 -2598.0205 -2598.0205 10.806914 20.237687 34.021319 -21.838264 -2598.0205 0 841300 -2598.0205 -2598.0205 -1.0538838 -0.5266828 -1.4066973 -1.2282713 -2598.0205 0 841400 -2598.0205 -2598.0205 -0.1057755 -0.1468203 -0.16175079 -0.0087553988 -2598.0205 0 841446 -2598.0205 -2598.0205 0.0061145886 -0.012806479 0.01216298 0.018987264 -2598.0205 0 Loop time of 1.19338 on 1 procs for 561 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 = -2597.78447205 -2598.02048733 -2598.02048733 Force two-norm initial, final = 28.9109 3.71445e-05 Force max component initial, final = 27.4248 1.27122e-05 Final line search alpha, max atom move = 1 1.27122e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78033 | 0.78033 | 0.78033 | 0.0 | 65.39 Neigh | 0.25628 | 0.25628 | 0.25628 | 0.0 | 21.48 Comm | 0.051413 | 0.051413 | 0.051413 | 0.0 | 4.31 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.1046 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 221 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 : 841446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841446 -2599.8916 -2599.8916 -14524.001 -1718.1281 1036.6275 -42890.503 -2599.8916 0 841500 -2600.1488 -2600.1488 -884.46861 1284.3244 1820.2914 -5758.0217 -2600.1488 0 841600 -2600.1563 -2600.1563 -89.683876 -52.769275 -136.32322 -79.959132 -2600.1563 0 841700 -2600.1564 -2600.1564 4.1883807 -7.8658809 13.932656 6.4983674 -2600.1564 0 841800 -2600.1565 -2600.1565 1.4120608 -3.8084566 0.4828968 7.5617423 -2600.1565 0 841900 -2600.1565 -2600.1565 -1.0001642 -1.3863769 1.5011427 -3.1152583 -2600.1565 0 842000 -2600.1565 -2600.1565 1.5533751 0.49678396 2.2872854 1.8760559 -2600.1565 0 842100 -2600.1565 -2600.1565 0.35879768 0.62514843 0.31066989 0.14057472 -2600.1565 0 842200 -2600.1565 -2600.1565 -0.65048228 -0.61276263 0.74418438 -2.0828686 -2600.1565 0 842300 -2600.1565 -2600.1565 -0.011909248 -0.025463023 -0.0082642672 -0.002000454 -2600.1565 0 842400 -2600.1565 -2600.1565 -0.0078306011 -0.0043181033 -0.0040047524 -0.015168948 -2600.1565 0 842500 -2600.1565 -2600.1565 -0.0044959958 -0.01329132 -0.0049923735 0.0047957058 -2600.1565 0 842600 -2600.1565 -2600.1565 1.9770665e-06 -2.119979e-06 9.0325391e-06 -9.8136064e-07 -2600.1565 0 842609 -2600.1565 -2600.1565 1.1169749e-07 3.8477153e-06 -2.1951659e-06 -1.3174569e-06 -2600.1565 0 Loop time of 2.23751 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.89156248 -2600.15645297 -2600.15645297 Force two-norm initial, final = 30.3276 3.60345e-09 Force max component initial, final = 28.6968 2.57246e-09 Final line search alpha, max atom move = 1 2.57246e-09 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6766 | 1.6766 | 1.6766 | 0.0 | 74.93 Neigh | 0.24102 | 0.24102 | 0.24102 | 0.0 | 10.77 Comm | 0.090748 | 0.090748 | 0.090748 | 0.0 | 4.06 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.06 Other | | 0.2275 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 195 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 : 842609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842609 -2602.0875 -2602.0875 -14911.276 -3402.3707 1742.9039 -43074.362 -2602.0875 0 842700 -2602.3553 -2602.3553 200.89849 -321.61532 2213.6784 -1289.3676 -2602.3553 0 842800 -2602.358 -2602.358 -75.228334 -6.6808753 -132.54699 -86.45714 -2602.358 0 842900 -2602.358 -2602.358 1.1926953 -67.795147 42.410916 28.962316 -2602.358 0 843000 -2602.358 -2602.358 5.1485194 3.2777799 6.3159691 5.8518092 -2602.358 0 843100 -2602.358 -2602.358 -0.075242142 -0.16780759 -0.17097133 0.11305249 -2602.358 0 843200 -2602.358 -2602.358 0.10908963 0.047396745 0.10008897 0.17978317 -2602.358 0 843300 -2602.358 -2602.358 0.00015100234 -0.00016966268 0.00037095891 0.00025171079 -2602.358 0 843400 -2602.358 -2602.358 -2.9364347e-07 -8.5182463e-07 -9.0429904e-07 8.7519325e-07 -2602.358 0 843435 -2602.358 -2602.358 -3.2998786e-08 1.1261687e-07 3.0932908e-08 -2.4254614e-07 -2602.358 0 Loop time of 1.66548 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.08751197 -2602.35802731 -2602.35802731 Force two-norm initial, final = 30.5542 2.02872e-10 Force max component initial, final = 28.8015 1.62193e-10 Final line search alpha, max atom move = 1 1.62193e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 70.90 Neigh | 0.25475 | 0.25475 | 0.25475 | 0.0 | 15.30 Comm | 0.069428 | 0.069428 | 0.069428 | 0.0 | 4.17 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.06 Other | | 0.1593 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 205 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 : 843435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843435 -2604.2126 -2604.2126 -13965.082 -5493.8597 3347.7736 -39749.161 -2604.2126 0 843500 -2604.4438 -2604.4438 1401.9691 1426.7397 -602.55893 3381.7264 -2604.4438 0 843600 -2604.4498 -2604.4498 -4.1690977 5.547108 -10.645577 -7.408824 -2604.4498 0 843700 -2604.4498 -2604.4498 2.8864573 28.872917 -5.4245227 -14.789022 -2604.4498 0 843800 -2604.4498 -2604.4498 -5.7069072 -9.5588509 -8.39669 0.83481942 -2604.4498 0 843900 -2604.4498 -2604.4498 -0.045113143 0.089217885 -1.2050728 0.98051547 -2604.4498 0 844000 -2604.4498 -2604.4498 0.07062552 0.093643814 -0.235864 0.35409675 -2604.4498 0 844100 -2604.4498 -2604.4498 -0.86060346 -0.68145803 0.056937805 -1.9572902 -2604.4498 0 844137 -2604.4498 -2604.4498 0.051618363 0.082419614 0.043998489 0.028436986 -2604.4498 0 Loop time of 1.40835 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.21261933 -2604.44983321 -2604.44983321 Force two-norm initial, final = 28.4804 9.81325e-05 Force max component initial, final = 26.5616 5.50401e-05 Final line search alpha, max atom move = 1 5.50401e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98974 | 0.98974 | 0.98974 | 0.0 | 70.28 Neigh | 0.22681 | 0.22681 | 0.22681 | 0.0 | 16.10 Comm | 0.059113 | 0.059113 | 0.059113 | 0.0 | 4.20 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1317 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 181 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 : 844137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844137 -2606.032 -2606.032 -12040.025 -7862.2673 5037.5238 -33295.33 -2606.032 0 844200 -2606.19 -2606.19 -308.1976 -144.20085 1010.7097 -1791.1016 -2606.19 0 844300 -2606.1946 -2606.1946 141.28005 255.23223 -382.02014 550.62805 -2606.1946 0 844400 -2606.1947 -2606.1947 23.245003 93.064162 28.23694 -51.566093 -2606.1947 0 844500 -2606.1948 -2606.1948 -8.0569646 4.9098705 -22.160522 -6.9202422 -2606.1948 0 844600 -2606.1948 -2606.1948 -4.4338912 -2.248764 -2.1287791 -8.9241304 -2606.1948 0 844700 -2606.1948 -2606.1948 6.0757836 4.3687327 -1.0313874 14.890006 -2606.1948 0 844800 -2606.1948 -2606.1948 -0.23536138 0.39445456 -0.72825452 -0.37228417 -2606.1948 0 844900 -2606.1948 -2606.1948 -0.0004063621 -0.013172378 0.0087260102 0.0032272811 -2606.1948 0 845000 -2606.1948 -2606.1948 -1.7903738e-05 -2.3462564e-05 -1.5908299e-05 -1.434035e-05 -2606.1948 0 845001 -2606.1948 -2606.1948 4.0841902e-07 -6.2818295e-06 2.0035158e-05 -1.2528071e-05 -2606.1948 0 Loop time of 1.826 on 1 procs for 864 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 = -2606.03202856 -2606.19476381 -2606.19476381 Force two-norm initial, final = 24.3933 1.70633e-08 Force max component initial, final = 22.2364 1.33729e-08 Final line search alpha, max atom move = 1 1.33729e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 68.09 Neigh | 0.33491 | 0.33491 | 0.33491 | 0.0 | 18.34 Comm | 0.077356 | 0.077356 | 0.077356 | 0.0 | 4.24 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.1692 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 272 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 : 845001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845001 -2607.2819 -2607.2819 -8474.5825 -10376.165 7355.4112 -22402.994 -2607.2819 0 845100 -2607.3541 -2607.3541 -201.81299 475.89865 -821.66823 -259.66939 -2607.3541 0 845200 -2607.3547 -2607.3547 -2.6005478 -31.152008 75.664639 -52.314275 -2607.3547 0 845300 -2607.3547 -2607.3547 2.3007756 -7.7978415 25.288083 -10.587914 -2607.3547 0 845400 -2607.3547 -2607.3547 0.28600266 -0.61264284 -5.2447386 6.7153894 -2607.3547 0 845500 -2607.3547 -2607.3547 -1.235934 0.58925464 -3.5017622 -0.79529433 -2607.3547 0 845600 -2607.3547 -2607.3547 0.15083046 0.83628279 0.63642977 -1.0202212 -2607.3547 0 845700 -2607.3547 -2607.3547 -0.18031289 -0.58553004 0.073861707 -0.029270332 -2607.3547 0 845800 -2607.3547 -2607.3547 0.049261394 0.10435687 0.040667643 0.0027596667 -2607.3547 0 845900 -2607.3547 -2607.3547 -0.06728828 -0.090419641 -0.029159937 -0.082285261 -2607.3547 0 846000 -2607.3547 -2607.3547 -0.01364454 -0.0069342098 -0.014754082 -0.019245328 -2607.3547 0 846100 -2607.3547 -2607.3547 -2.6589779e-05 -0.00078328369 -0.0018883151 0.0025918294 -2607.3547 0 846200 -2607.3547 -2607.3547 1.0833506e-06 2.8289397e-07 1.8083107e-06 1.1588472e-06 -2607.3547 0 846219 -2607.3547 -2607.3547 2.3240695e-08 9.4902767e-08 6.1425154e-08 -8.6605835e-08 -2607.3547 0 Loop time of 2.21485 on 1 procs for 1218 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 = -2607.28189236 -2607.35469121 -2607.35469121 Force two-norm initial, final = 18.003 1.05654e-10 Force max component initial, final = 14.9553 6.33435e-11 Final line search alpha, max atom move = 1 6.33435e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7007 | 1.7007 | 1.7007 | 0.0 | 76.79 Neigh | 0.19898 | 0.19898 | 0.19898 | 0.0 | 8.98 Comm | 0.088304 | 0.088304 | 0.088304 | 0.0 | 3.99 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.06 Other | | 0.2251 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 168 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 : 846219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846219 -2607.79 -2607.79 -3206.353 -10707.345 9663.0113 -8574.725 -2607.79 0 846300 -2607.802 -2607.802 -19.919493 -12.974689 22.4658 -69.24959 -2607.802 0 846400 -2607.8021 -2607.8021 10.790655 25.524233 9.6104099 -2.7626771 -2607.8021 0 846500 -2607.8021 -2607.8021 13.937856 9.1280896 17.617925 15.067555 -2607.8021 0 846600 -2607.8021 -2607.8021 0.31102916 -1.2482068 1.3000788 0.88121549 -2607.8021 0 846700 -2607.8021 -2607.8021 0.026757243 -0.24549626 0.31982476 0.00594323 -2607.8021 0 846800 -2607.8021 -2607.8021 0.00014916218 -0.0028839655 0.0039957749 -0.00066432288 -2607.8021 0 846900 -2607.8021 -2607.8021 -0.00010052291 0.001130912 0.0011006363 -0.002533117 -2607.8021 0 847000 -2607.8021 -2607.8021 1.5751101e-06 3.4454504e-07 2.0418038e-06 2.3389815e-06 -2607.8021 0 847003 -2607.8021 -2607.8021 8.6632624e-07 1.248895e-06 -2.2609902e-06 3.611074e-06 -2607.8021 0 Loop time of 1.46688 on 1 procs for 784 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 = -2607.78995668 -2607.80210441 -2607.80210441 Force two-norm initial, final = 11.392 2.98725e-09 Force max component initial, final = 7.1457 2.40999e-09 Final line search alpha, max atom move = 1 2.40999e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 74.14 Neigh | 0.17422 | 0.17422 | 0.17422 | 0.0 | 11.88 Comm | 0.05968 | 0.05968 | 0.05968 | 0.0 | 4.07 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.1443 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 148 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 : 847003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847003 -2607.5933 -2607.5933 1524.539 -10649.689 11091.659 4131.647 -2607.5933 0 847100 -2607.5975 -2607.5975 -25.194319 27.22726 -33.484597 -69.32562 -2607.5975 0 847200 -2607.5975 -2607.5975 8.4442146 23.584317 1.1832835 0.56504325 -2607.5975 0 847300 -2607.5975 -2607.5975 0.34871118 0.28107315 0.34744565 0.41761474 -2607.5975 0 847400 -2607.5975 -2607.5975 0.049668193 0.07587851 -0.07523865 0.14836472 -2607.5975 0 847500 -2607.5975 -2607.5975 0.13175506 0.13291557 0.09550881 0.16684081 -2607.5975 0 847600 -2607.5975 -2607.5975 0.00946597 0.027999151 -0.019131763 0.019530522 -2607.5975 0 847700 -2607.5975 -2607.5975 0.0012949842 0.0051211193 0.0015208213 -0.0027569879 -2607.5975 0 847800 -2607.5975 -2607.5975 9.6344523e-06 1.3517813e-05 2.9473348e-05 -1.4087804e-05 -2607.5975 0 847868 -2607.5975 -2607.5975 -2.4315492e-08 -5.2854106e-09 -3.0244804e-09 -6.4636586e-08 -2607.5975 0 Loop time of 1.60097 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.59325269 -2607.59748583 -2607.59748583 Force two-norm initial, final = 10.6728 1.0169e-10 Force max component initial, final = 7.4014 4.31309e-11 Final line search alpha, max atom move = 1 4.31309e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 77.37 Neigh | 0.13056 | 0.13056 | 0.13056 | 0.0 | 8.16 Comm | 0.063493 | 0.063493 | 0.063493 | 0.0 | 3.97 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.06 Other | | 0.1669 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847868 -2606.9183 -2606.9183 5036.8206 -9631.7035 11406.012 13336.153 -2606.9183 0 847900 -2606.9417 -2606.9417 428.45111 732.55327 -227.54093 780.34097 -2606.9417 0 848000 -2606.9432 -2606.9432 -50.898288 -35.200297 -97.85016 -19.644408 -2606.9432 0 848100 -2606.9432 -2606.9432 -38.204994 -10.511771 -56.414406 -47.688803 -2606.9432 0 848200 -2606.9432 -2606.9432 -2.1500628 -3.0014397 -0.083329767 -3.3654189 -2606.9432 0 848300 -2606.9432 -2606.9432 -2.0826902 -1.2232139 -0.3237983 -4.7010586 -2606.9432 0 848400 -2606.9432 -2606.9432 -0.031121379 0.0050322049 -0.044008513 -0.054387828 -2606.9432 0 848500 -2606.9432 -2606.9432 -0.03049804 -0.022194572 -0.00663514 -0.062664409 -2606.9432 0 848600 -2606.9432 -2606.9432 -0.0010889141 0.0014541646 0.00091903552 -0.0056399424 -2606.9432 0 848700 -2606.9432 -2606.9432 1.3365533e-06 1.5719195e-06 1.961816e-06 4.759243e-07 -2606.9432 0 848707 -2606.9432 -2606.9432 -4.3428627e-07 -1.4548752e-06 -7.8334427e-07 9.3536067e-07 -2606.9432 0 Loop time of 1.60167 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.91826161 -2606.94324825 -2606.94324825 Force two-norm initial, final = 13.7512 1.29818e-09 Force max component initial, final = 8.89956 9.71275e-10 Final line search alpha, max atom move = 1 9.71275e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 73.11 Neigh | 0.20756 | 0.20756 | 0.20756 | 0.0 | 12.96 Comm | 0.065529 | 0.065529 | 0.065529 | 0.0 | 4.09 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.06 Other | | 0.1564 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 848707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848707 -2606.0314 -2606.0314 7165.6927 -7821.0248 10871.566 18446.537 -2606.0314 0 848800 -2606.0745 -2606.0745 629.58099 -791.47804 1666.1353 1014.0857 -2606.0745 0 848900 -2606.0748 -2606.0748 24.378463 28.569722 47.032423 -2.4667553 -2606.0748 0 849000 -2606.0749 -2606.0749 3.1103062 3.2528656 3.0633075 3.0147455 -2606.0749 0 849100 -2606.0749 -2606.0749 1.5692748 1.1881275 1.5659249 1.953772 -2606.0749 0 849200 -2606.0749 -2606.0749 -0.1995059 -0.42464863 -0.28857461 0.11470554 -2606.0749 0 849300 -2606.0749 -2606.0749 -0.15048342 -1.543095 0.10713873 0.98450605 -2606.0749 0 849400 -2606.0749 -2606.0749 0.2474825 0.21633098 0.339598 0.18651851 -2606.0749 0 849500 -2606.0749 -2606.0749 -0.10317416 -0.19726323 -0.0089356674 -0.10332357 -2606.0749 0 849600 -2606.0749 -2606.0749 -0.0010683655 -0.0040893291 0.00072983304 0.00015439957 -2606.0749 0 849700 -2606.0749 -2606.0749 -2.1521056e-06 -1.7818852e-05 2.202977e-05 -1.0667235e-05 -2606.0749 0 849800 -2606.0749 -2606.0749 -8.7745331e-07 -2.124698e-06 -1.4167257e-07 -3.6598935e-07 -2606.0749 0 849817 -2606.0749 -2606.0749 -4.679401e-07 -5.1211158e-07 -1.3899199e-06 4.9821123e-07 -2606.0749 0 Loop time of 2.10527 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.03139127 -2606.07485382 -2606.07485382 Force two-norm initial, final = 15.8387 1.30364e-09 Force max component initial, final = 12.3118 9.27747e-10 Final line search alpha, max atom move = 1 9.27747e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5798 | 1.5798 | 1.5798 | 0.0 | 75.04 Neigh | 0.22425 | 0.22425 | 0.22425 | 0.0 | 10.65 Comm | 0.085238 | 0.085238 | 0.085238 | 0.0 | 4.05 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.06 Other | | 0.2144 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 182 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 : 849817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849817 -2605.132 -2605.132 7500.3746 -6491.1875 9400.6633 19591.648 -2605.132 0 849900 -2605.1783 -2605.1783 -174.09679 -318.11424 -406.54653 202.37039 -2605.1783 0 850000 -2605.1787 -2605.1787 -69.172631 -156.09442 51.247307 -102.67077 -2605.1787 0 850100 -2605.1788 -2605.1788 25.672734 67.782498 -5.4121373 14.647843 -2605.1788 0 850200 -2605.1788 -2605.1788 -2.9125806 -65.780494 2.8781887 54.164563 -2605.1788 0 850300 -2605.1788 -2605.1788 0.15111127 0.52897101 -1.0805635 1.0049263 -2605.1788 0 850377 -2605.1788 -2605.1788 -0.032333713 -0.11230018 0.97126716 -0.95596812 -2605.1788 0 Loop time of 1.19238 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.13197818 -2605.1787589 -2605.1787589 Force two-norm initial, final = 15.8151 0.000927534 Force max component initial, final = 13.079 0.000648493 Final line search alpha, max atom move = 1 0.000648493 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79718 | 0.79718 | 0.79718 | 0.0 | 66.86 Neigh | 0.234 | 0.234 | 0.234 | 0.0 | 19.63 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 4.29 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.1092 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 199 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 : 850377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850377 -2604.3399 -2604.3399 6371.7255 -5160.1202 7349.5121 16925.785 -2604.3399 0 850400 -2604.3727 -2604.3727 -37.543134 -231.68167 -207.46263 326.51489 -2604.3727 0 850500 -2604.3763 -2604.3763 -258.0359 -220.53215 -557.51111 3.935567 -2604.3763 0 850600 -2604.3764 -2604.3764 -27.251759 -40.078217 -15.059609 -26.61745 -2604.3764 0 850700 -2604.3764 -2604.3764 2.2294495 7.3450066 1.9988225 -2.6554805 -2604.3764 0 850800 -2604.3764 -2604.3764 -1.198464 -3.3137886 -0.38946347 0.1078601 -2604.3764 0 850900 -2604.3764 -2604.3764 0.16139298 0.042449467 1.4673754 -1.0256459 -2604.3764 0 851000 -2604.3764 -2604.3764 0.044911724 0.067238858 0.036031568 0.031464745 -2604.3764 0 851100 -2604.3764 -2604.3764 2.1793148e-05 0.0011503559 0.0011382002 -0.0022231766 -2604.3764 0 851177 -2604.3764 -2604.3764 6.0373459e-07 -1.3184046e-06 3.1539279e-06 -2.4319588e-08 -2604.3764 0 Loop time of 1.53249 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.33987752 -2604.37641715 -2604.37641715 Force two-norm initial, final = 13.4268 2.38398e-09 Force max component initial, final = 11.3021 2.10632e-09 Final line search alpha, max atom move = 1 2.10632e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 73.64 Neigh | 0.185 | 0.185 | 0.185 | 0.0 | 12.07 Comm | 0.06326 | 0.06326 | 0.06326 | 0.0 | 4.13 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1545 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 156 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 : 851177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851177 -2603.715 -2603.715 5061.9825 -3707.4834 5435.5073 13457.924 -2603.715 0 851200 -2603.7359 -2603.7359 745.79244 2009.5764 2325.5374 -2097.7365 -2603.7359 0 851300 -2603.738 -2603.738 20.783272 14.254952 83.287216 -35.192352 -2603.738 0 851400 -2603.7381 -2603.7381 -87.442957 -127.65048 -49.152891 -85.525496 -2603.7381 0 851500 -2603.7381 -2603.7381 8.1773895 14.020564 -0.12533233 10.636937 -2603.7381 0 851600 -2603.7381 -2603.7381 -0.74982908 -0.75700303 -0.74677775 -0.74570645 -2603.7381 0 851700 -2603.7381 -2603.7381 -0.14599396 -0.038521573 -0.2372257 -0.16223461 -2603.7381 0 851800 -2603.7381 -2603.7381 -0.11642998 -0.36866077 -0.072615182 0.09198601 -2603.7381 0 851900 -2603.7381 -2603.7381 -1.3652313 -1.2257696 -0.46137245 -2.4085519 -2603.7381 0 852000 -2603.7381 -2603.7381 -0.25476975 -0.37420297 -0.3597744 -0.030331866 -2603.7381 0 852006 -2603.7381 -2603.7381 -0.048848308 -0.034579914 -0.044372334 -0.067592676 -2603.7381 0 Loop time of 1.59204 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.71499612 -2603.73812651 -2603.73812651 Force two-norm initial, final = 10.51 6.86379e-05 Force max component initial, final = 8.98828 4.51426e-05 Final line search alpha, max atom move = 1 4.51426e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 72.38 Neigh | 0.21716 | 0.21716 | 0.21716 | 0.0 | 13.64 Comm | 0.065832 | 0.065832 | 0.065832 | 0.0 | 4.14 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.06 Other | | 0.1555 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 181 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 : 852006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852006 -2603.295 -2603.295 3580.1565 -2239.3702 3670.439 9309.4005 -2603.295 0 852100 -2603.3058 -2603.3058 73.280172 -156.2087 97.145082 278.90413 -2603.3058 0 852200 -2603.3059 -2603.3059 40.141551 54.294988 -11.500631 77.630297 -2603.3059 0 852300 -2603.3059 -2603.3059 3.2198602 -5.6903143 15.163767 0.18612844 -2603.3059 0 852400 -2603.3059 -2603.3059 -0.58569582 2.6033047 -0.7605478 -3.5998443 -2603.3059 0 852500 -2603.3059 -2603.3059 0.32366266 0.12067012 0.59399862 0.25631925 -2603.3059 0 852600 -2603.3059 -2603.3059 -0.064180458 -0.22063152 0.020236255 0.0078538898 -2603.3059 0 852700 -2603.3059 -2603.3059 -0.017998552 -0.26288267 0.14079231 0.068094707 -2603.3059 0 852800 -2603.3059 -2603.3059 -0.003127054 -0.0012448153 -0.0042608945 -0.0038754522 -2603.3059 0 852900 -2603.3059 -2603.3059 -7.2566829e-05 -0.00010617845 -8.2376219e-05 -2.914582e-05 -2603.3059 0 853000 -2603.3059 -2603.3059 -1.9227741e-07 -1.0342303e-07 1.3775795e-06 -1.8509887e-06 -2603.3059 0 853100 -2603.3059 -2603.3059 -1.0636013e-07 -6.1659457e-08 1.0270572e-08 -2.6769149e-07 -2603.3059 0 853103 -2603.3059 -2603.3059 5.953207e-08 1.4168353e-07 -3.7418395e-08 7.4331078e-08 -2603.3059 0 Loop time of 1.99034 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.29503397 -2603.30587934 -2603.30587934 Force two-norm initial, final = 7.18746 1.20585e-10 Force max component initial, final = 6.21863 9.46587e-11 Final line search alpha, max atom move = 1 9.46587e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5229 | 1.5229 | 1.5229 | 0.0 | 76.51 Neigh | 0.18127 | 0.18127 | 0.18127 | 0.0 | 9.11 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 4.01 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.07 Other | | 0.2048 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 148 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 : 853103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853103 -2603.0966 -2603.0966 1576.6328 -1220.2214 1618.0909 4332.0289 -2603.0966 0 853200 -2603.0991 -2603.0991 -11.643181 -12.275701 0.98438953 -23.638231 -2603.0991 0 853300 -2603.0991 -2603.0991 2.7089813 1.7335334 3.3172823 3.0761282 -2603.0991 0 853400 -2603.0991 -2603.0991 -2.8687951 -3.0564161 -4.1419535 -1.4080156 -2603.0991 0 853500 -2603.0991 -2603.0991 -1.0206147 -1.6123598 -0.37259509 -1.0768892 -2603.0991 0 853600 -2603.0991 -2603.0991 -0.0062597605 -0.0070495123 -0.012752883 0.0010231137 -2603.0991 0 853700 -2603.0991 -2603.0991 0.00026980577 -0.0057108167 0.003242613 0.0032776211 -2603.0991 0 853800 -2603.0991 -2603.0991 0.00024530989 -0.00016748194 0.00049354262 0.000409869 -2603.0991 0 853900 -2603.0991 -2603.0991 4.5298697e-08 1.8759004e-07 -6.834339e-08 1.6649439e-08 -2603.0991 0 853910 -2603.0991 -2603.0991 8.3698565e-07 4.2686147e-07 1.1325462e-06 9.515493e-07 -2603.0991 0 Loop time of 1.50647 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.09660609 -2603.09907941 -2603.09907941 Force two-norm initial, final = 3.36014 1.03748e-09 Force max component initial, final = 2.89412 7.56662e-10 Final line search alpha, max atom move = 1 7.56662e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1469 | 1.1469 | 1.1469 | 0.0 | 76.13 Neigh | 0.14114 | 0.14114 | 0.14114 | 0.0 | 9.37 Comm | 0.060588 | 0.060588 | 0.060588 | 0.0 | 4.02 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1567 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853910 -2603.1241 -2603.1241 -231.13303 -7.8474725 -193.61833 -491.9333 -2603.1241 0 854000 -2603.1241 -2603.1241 -7.0912508 -2.573454 -10.466739 -8.2335593 -2603.1241 0 854100 -2603.1241 -2603.1241 0.25092158 0.66008417 0.21475696 -0.12207638 -2603.1241 0 854200 -2603.1241 -2603.1241 0.033946204 0.0078723208 0.056688724 0.037277567 -2603.1241 0 854300 -2603.1241 -2603.1241 -0.00029322526 -0.00081678531 -0.00013729722 7.4406751e-05 -2603.1241 0 854363 -2603.1241 -2603.1241 -1.7987827e-07 -1.6112923e-07 -7.5676207e-08 -3.0282936e-07 -2603.1241 0 Loop time of 0.775147 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.12407735 -2603.1241042 -2603.1241042 Force two-norm initial, final = 0.367651 3.1552e-10 Force max component initial, final = 0.328667 2.02324e-10 Final line search alpha, max atom move = 1 2.02324e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62193 | 0.62193 | 0.62193 | 0.0 | 80.23 Neigh | 0.038204 | 0.038204 | 0.038204 | 0.0 | 4.93 Comm | 0.030435 | 0.030435 | 0.030435 | 0.0 | 3.93 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.08398 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854363 -2603.3765 -2603.3765 -2021.8215 1183.5296 -1968.1154 -5280.8787 -2603.3765 0 854400 -2603.3798 -2603.3798 165.687 166.61133 -80.521702 410.97138 -2603.3798 0 854500 -2603.38 -2603.38 -56.251207 60.51512 -77.523052 -151.74569 -2603.38 0 854600 -2603.3801 -2603.3801 -12.482913 -21.605028 -4.9950396 -10.848672 -2603.3801 0 854700 -2603.3801 -2603.3801 1.9191209 0.96013087 2.3744548 2.4227769 -2603.3801 0 854703 -2603.3801 -2603.3801 0.26912338 0.82606796 -1.1599073 1.1412095 -2603.3801 0 Loop time of 0.701775 on 1 procs for 340 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.37648351 -2603.38005237 -2603.38005237 Force two-norm initial, final = 4.03423 0.00136944 Force max component initial, final = 3.52819 0.000774894 Final line search alpha, max atom move = 1 0.000774894 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47196 | 0.47196 | 0.47196 | 0.0 | 67.25 Neigh | 0.13499 | 0.13499 | 0.13499 | 0.0 | 19.24 Comm | 0.030283 | 0.030283 | 0.030283 | 0.0 | 4.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.06 Other | | 0.06403 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854703 -2603.8465 -2603.8465 -3599.941 2541.0434 -3698.4621 -9642.4043 -2603.8465 0 854800 -2603.8588 -2603.8588 -179.10441 -117.34703 -304.59505 -115.37115 -2603.8588 0 854900 -2603.8588 -2603.8588 -29.523558 -50.570456 -12.664787 -25.33543 -2603.8588 0 855000 -2603.8588 -2603.8588 -17.982639 -27.192521 0.09975733 -26.855153 -2603.8588 0 855100 -2603.8588 -2603.8588 -2.6181586 -5.0543572 -4.6807348 1.8806163 -2603.8588 0 855200 -2603.8588 -2603.8588 -0.0026093569 -0.0091571922 -0.0025171936 0.0038463151 -2603.8588 0 855300 -2603.8588 -2603.8588 0.00098379519 0.0012460289 0.00083933075 0.00086602595 -2603.8588 0 855375 -2603.8588 -2603.8588 8.1281514e-06 1.1052581e-05 7.6492595e-06 5.682614e-06 -2603.8588 0 Loop time of 1.31929 on 1 procs for 672 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 = -2603.84647812 -2603.85882016 -2603.85882016 Force two-norm initial, final = 7.45245 9.77621e-09 Force max component initial, final = 6.4417 7.38251e-09 Final line search alpha, max atom move = 1 7.38251e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97613 | 0.97613 | 0.97613 | 0.0 | 73.99 Neigh | 0.15182 | 0.15182 | 0.15182 | 0.0 | 11.51 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 4.13 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.1359 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 130 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 : 855375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855375 -2604.5143 -2604.5143 -4932.2332 3825.1726 -5349.8025 -13272.07 -2604.5143 0 855400 -2604.5365 -2604.5365 -1101.5682 -1596.0641 -106.07177 -1602.5688 -2604.5365 0 855500 -2604.5386 -2604.5386 26.638042 100.6292 3.1555055 -23.870581 -2604.5386 0 855600 -2604.5387 -2604.5387 -6.9464644 -40.679335 -7.8037583 27.6437 -2604.5387 0 855700 -2604.5387 -2604.5387 9.4135296 10.275147 2.1827818 15.78266 -2604.5387 0 855800 -2604.5387 -2604.5387 -1.2557017 -0.018083154 -1.1568559 -2.592166 -2604.5387 0 855900 -2604.5387 -2604.5387 -0.24677823 -0.16665758 0.24376826 -0.81744536 -2604.5387 0 856000 -2604.5387 -2604.5387 -0.4153737 0.12380994 -1.1443599 -0.22557113 -2604.5387 0 856100 -2604.5387 -2604.5387 -0.00074709171 0.0092711371 0.0024481085 -0.013960521 -2604.5387 0 856200 -2604.5387 -2604.5387 -0.00051262244 -0.00065505308 -0.00023872049 -0.00064409376 -2604.5387 0 856300 -2604.5387 -2604.5387 4.2274748e-08 6.1950214e-07 -3.106939e-10 -4.923672e-07 -2604.5387 0 856387 -2604.5387 -2604.5387 -1.015877e-07 1.5020422e-07 -2.9782621e-07 -1.5714112e-07 -2604.5387 0 Loop time of 1.92167 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 = -2604.51433156 -2604.53870499 -2604.53870499 Force two-norm initial, final = 10.3845 2.6371e-10 Force max component initial, final = 8.86539 1.98913e-10 Final line search alpha, max atom move = 1 1.98913e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4381 | 1.4381 | 1.4381 | 0.0 | 74.83 Neigh | 0.20524 | 0.20524 | 0.20524 | 0.0 | 10.68 Comm | 0.078485 | 0.078485 | 0.078485 | 0.0 | 4.08 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.06 Other | | 0.1984 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 168 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 : 856387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856387 -2605.3365 -2605.3365 -6050.3049 4956.6334 -6995.5952 -16111.953 -2605.3365 0 856400 -2605.3664 -2605.3664 -3854.5535 -3899.8592 -4590.5663 -3073.2349 -2605.3664 0 856500 -2605.373 -2605.373 -109.75593 27.919396 -220.05514 -137.13206 -2605.373 0 856600 -2605.3731 -2605.3731 3.1689812 -7.587702 -1.9402817 19.034927 -2605.3731 0 856700 -2605.3731 -2605.3731 -7.838792 -5.0119973 15.985439 -34.489817 -2605.3731 0 856800 -2605.3731 -2605.3731 -2.8414585 -1.4997722 -6.5753897 -0.44921361 -2605.3731 0 856900 -2605.3731 -2605.3731 0.12356926 0.72739971 0.059715718 -0.41640765 -2605.3731 0 857000 -2605.3731 -2605.3731 0.30527096 -0.43439893 -0.014680772 1.3648926 -2605.3731 0 857100 -2605.3731 -2605.3731 -0.031971971 -0.085284059 -0.034929189 0.024297337 -2605.3731 0 857200 -2605.3731 -2605.3731 0.014442344 0.029113325 0.010355603 0.0038581054 -2605.3731 0 857300 -2605.3731 -2605.3731 0.036701833 0.053082832 0.065442473 -0.0084198071 -2605.3731 0 857400 -2605.3731 -2605.3731 0.045761046 0.15063428 -0.034506697 0.021155552 -2605.3731 0 857500 -2605.3731 -2605.3731 0.00012959914 0.0016033708 -0.0053815282 0.0041669548 -2605.3731 0 857600 -2605.3731 -2605.3731 -3.4510102e-07 -1.605019e-06 1.9698368e-07 3.7273226e-07 -2605.3731 0 857605 -2605.3731 -2605.3731 2.1821395e-07 2.2044877e-07 2.1022325e-07 2.2396984e-07 -2605.3731 0 Loop time of 2.17746 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.3364571 -2605.37305748 -2605.37305748 Force two-norm initial, final = 12.7805 3.85685e-10 Force max component initial, final = 10.7605 1.49586e-10 Final line search alpha, max atom move = 1 1.49586e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6793 | 1.6793 | 1.6793 | 0.0 | 77.12 Neigh | 0.18041 | 0.18041 | 0.18041 | 0.0 | 8.29 Comm | 0.08795 | 0.08795 | 0.08795 | 0.0 | 4.04 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.07 Other | | 0.228 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 151 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 : 857605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857605 -2606.2386 -2606.2386 -6767.5875 6198.8371 -8546.9616 -17954.638 -2606.2386 0 857700 -2606.2821 -2606.2821 -60.774031 -169.9463 92.161867 -104.53766 -2606.2821 0 857800 -2606.2827 -2606.2827 -23.416621 -6.8267534 -37.917269 -25.50584 -2606.2827 0 857900 -2606.2827 -2606.2827 7.2215559 8.4427662 0.41212124 12.80978 -2606.2827 0 858000 -2606.2827 -2606.2827 -0.48997145 -0.62951971 -0.93831808 0.097923432 -2606.2827 0 858100 -2606.2827 -2606.2827 -1.8027545 -1.2881625 -1.0970291 -3.0230721 -2606.2827 0 858200 -2606.2827 -2606.2827 -0.031267068 -0.071417366 0.04551748 -0.067901318 -2606.2827 0 858300 -2606.2827 -2606.2827 -0.00093660714 -0.0025441055 -0.00070327214 0.00043755624 -2606.2827 0 858366 -2606.2827 -2606.2827 -1.9568258e-06 1.7236162e-05 1.2580269e-05 -3.5686908e-05 -2606.2827 0 Loop time of 1.52813 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.23861023 -2606.28271863 -2606.28271863 Force two-norm initial, final = 14.5207 2.88308e-08 Force max component initial, final = 11.9886 2.383e-08 Final line search alpha, max atom move = 1 2.383e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 70.42 Neigh | 0.23766 | 0.23766 | 0.23766 | 0.0 | 15.55 Comm | 0.063992 | 0.063992 | 0.063992 | 0.0 | 4.19 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1492 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62804 ave 62804 max 62804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62804 Ave neighs/atom = 541.414 Neighbor list builds = 197 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 : 858366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858366 -2607.0955 -2607.0955 -6089.5801 7737.2142 -9856.9001 -16149.054 -2607.0955 0 858400 -2607.1315 -2607.1315 111.22204 159.09219 4.0209842 170.55296 -2607.1315 0 858500 -2607.1338 -2607.1338 88.435605 300.7664 96.827295 -132.28688 -2607.1338 0 858600 -2607.1339 -2607.1339 0.22114295 19.867904 -87.733026 68.528551 -2607.1339 0 858700 -2607.1339 -2607.1339 -17.17691 -18.034404 -7.2680635 -26.228263 -2607.1339 0 858800 -2607.1339 -2607.1339 -0.28522785 -0.64955601 -0.34761892 0.14149138 -2607.1339 0 858900 -2607.1339 -2607.1339 -0.29884053 -0.5055567 -0.19146275 -0.19950213 -2607.1339 0 859000 -2607.1339 -2607.1339 -0.16876285 -0.028603695 -0.1209849 -0.35669997 -2607.1339 0 859100 -2607.1339 -2607.1339 -0.013424507 -0.01367891 0.0055924761 -0.032187088 -2607.1339 0 859101 -2607.1339 -2607.1339 0.010863296 0.22820211 -0.22873254 0.033120317 -2607.1339 0 Loop time of 1.40085 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.09550628 -2607.13387463 -2607.13387463 Force two-norm initial, final = 14.1927 0.000222027 Force max component initial, final = 10.7804 0.000152684 Final line search alpha, max atom move = 1 0.000152684 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 71.51 Neigh | 0.20447 | 0.20447 | 0.20447 | 0.0 | 14.60 Comm | 0.05875 | 0.05875 | 0.05875 | 0.0 | 4.19 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.1347 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62836 ave 62836 max 62836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62836 Ave neighs/atom = 541.69 Neighbor list builds = 172 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 : 859101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859101 -2607.7087 -2607.7087 -4273.2138 9234.4244 -10701.516 -11352.55 -2607.7087 0 859200 -2607.7286 -2607.7286 -45.532392 183.46045 -244.75651 -75.301114 -2607.7286 0 859300 -2607.7287 -2607.7287 -11.466926 -28.478307 8.1812951 -14.103766 -2607.7287 0 859400 -2607.7287 -2607.7287 -1.050606 -5.6249302 21.896609 -19.423497 -2607.7287 0 859500 -2607.7287 -2607.7287 -2.7055307 -0.44400562 1.1333904 -8.8059769 -2607.7287 0 859600 -2607.7287 -2607.7287 -0.77832454 0.1066198 -0.36123903 -2.0803544 -2607.7287 0 859700 -2607.7287 -2607.7287 -1.0281386 -1.6904276 -1.8485407 0.45455249 -2607.7287 0 859800 -2607.7287 -2607.7287 -0.23248354 -0.33201279 0.19986937 -0.56530721 -2607.7287 0 859900 -2607.7287 -2607.7287 -0.010588495 0.0082773649 -0.087148794 0.047105944 -2607.7287 0 860000 -2607.7287 -2607.7287 -0.0003605108 -0.00066082564 -0.00031171234 -0.00010899443 -2607.7287 0 860100 -2607.7287 -2607.7287 -0.00037793947 -0.00055026289 -0.00024971086 -0.00033384466 -2607.7287 0 860188 -2607.7287 -2607.7287 -6.6011833e-06 -2.2395372e-05 6.9046424e-06 -4.31282e-06 -2607.7287 0 Loop time of 1.95602 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.7086813 -2607.72865825 -2607.72865825 Force two-norm initial, final = 12.4116 2.66784e-08 Force max component initial, final = 7.57692 1.49411e-08 Final line search alpha, max atom move = 1 1.49411e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5004 | 1.5004 | 1.5004 | 0.0 | 76.71 Neigh | 0.17215 | 0.17215 | 0.17215 | 0.0 | 8.80 Comm | 0.079143 | 0.079143 | 0.079143 | 0.0 | 4.05 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.06 Other | | 0.2028 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62844 ave 62844 max 62844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62844 Ave neighs/atom = 541.759 Neighbor list builds = 146 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 : 860188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860188 -2607.8304 -2607.8304 -734.33869 10610.695 -10779.174 -2034.5368 -2607.8304 0 860200 -2607.8327 -2607.8327 -323.83865 -193.84479 -725.15596 -52.515188 -2607.8327 0 860300 -2607.8329 -2607.8329 8.4050498 12.101862 18.666121 -5.5528337 -2607.8329 0 860400 -2607.8329 -2607.8329 -1.4703853 -2.9085572 4.1459249 -5.6485237 -2607.8329 0 860500 -2607.8329 -2607.8329 -0.24578083 -1.2833724 0.26997145 0.27605845 -2607.8329 0 860600 -2607.8329 -2607.8329 -0.27120796 -0.14272037 -0.90909456 0.23819104 -2607.8329 0 860609 -2607.8329 -2607.8329 0.072337618 -0.046519594 0.16865743 0.094875016 -2607.8329 0 Loop time of 0.767065 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.83036046 -2607.83285272 -2607.83285272 Force two-norm initial, final = 10.1966 0.000148615 Force max component initial, final = 7.19322 0.000112576 Final line search alpha, max atom move = 1 0.000112576 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56989 | 0.56989 | 0.56989 | 0.0 | 74.30 Neigh | 0.088006 | 0.088006 | 0.088006 | 0.0 | 11.47 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 4.11 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.07702 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860609 -2607.2408 -2607.2408 4340.2726 11291.903 -9906.844 11635.759 -2607.2408 0 860700 -2607.2602 -2607.2602 -30.177209 -171.63988 -34.097067 115.20533 -2607.2602 0 860800 -2607.2604 -2607.2604 34.98049 -24.47565 86.973151 42.443969 -2607.2604 0 860900 -2607.2604 -2607.2604 20.777515 85.910084 -10.695103 -12.882437 -2607.2604 0 861000 -2607.2604 -2607.2604 0.35283109 0.0054609572 -1.176234 2.2292663 -2607.2604 0 861039 -2607.2604 -2607.2604 -0.3130297 -0.33249839 -0.23848472 -0.36810598 -2607.2604 0 Loop time of 0.88794 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.24079329 -2607.26042359 -2607.26042359 Force two-norm initial, final = 12.9957 0.000517153 Force max component initial, final = 7.76466 0.000245629 Final line search alpha, max atom move = 1 0.000245629 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58913 | 0.58913 | 0.58913 | 0.0 | 66.35 Neigh | 0.17714 | 0.17714 | 0.17714 | 0.0 | 19.95 Comm | 0.038999 | 0.038999 | 0.038999 | 0.0 | 4.39 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.05 Other | | 0.08209 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861039 -2605.8862 -2605.8862 10078.356 10929.422 -8127.4421 27433.086 -2605.8862 0 861100 -2605.9788 -2605.9788 -356.78456 -168.07157 -513.96426 -388.31785 -2605.9788 0 861200 -2605.9812 -2605.9812 -86.79146 -8.2367413 -175.99045 -76.147193 -2605.9812 0 861300 -2605.9813 -2605.9813 9.5173284 3.6684289 -20.719861 45.603418 -2605.9813 0 861400 -2605.9813 -2605.9813 -6.0561109 -1.5127888 -6.6896047 -9.9659391 -2605.9813 0 861500 -2605.9813 -2605.9813 11.379523 21.774636 3.5910801 8.7728528 -2605.9813 0 861600 -2605.9813 -2605.9813 -0.16942705 -1.7831071 0.61140084 0.66342507 -2605.9813 0 861700 -2605.9813 -2605.9813 -0.00034571581 0.0019259958 -0.0026464647 -0.00031667846 -2605.9813 0 861800 -2605.9813 -2605.9813 -4.5910493e-05 -6.6364469e-05 -3.1149606e-05 -4.0217405e-05 -2605.9813 0 861828 -2605.9813 -2605.9813 8.0082407e-07 9.5015932e-07 5.0103258e-06 -3.5580129e-06 -2605.9813 0 Loop time of 1.50525 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 = -2605.88622802 -2605.98126654 -2605.98126654 Force two-norm initial, final = 21.5071 4.23835e-09 Force max component initial, final = 18.3088 3.3456e-09 Final line search alpha, max atom move = 1 3.3456e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 71.33 Neigh | 0.2194 | 0.2194 | 0.2194 | 0.0 | 14.58 Comm | 0.063787 | 0.063787 | 0.063787 | 0.0 | 4.24 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.1472 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 192 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 : 861828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861828 -2603.9453 -2603.9453 15085.13 9313.7843 -5932.3829 41873.989 -2603.9453 0 861900 -2604.1426 -2604.1426 -302.07118 -763.29372 97.827026 -240.74684 -2604.1426 0 862000 -2604.1489 -2604.1489 -84.318489 -92.429231 -85.501786 -75.024448 -2604.1489 0 862100 -2604.1489 -2604.1489 -21.888764 -43.899107 -26.488602 4.7214183 -2604.1489 0 862200 -2604.1489 -2604.1489 0.18721425 0.44257809 -0.56147678 0.68054144 -2604.1489 0 862300 -2604.1489 -2604.1489 0.064545825 0.0063348721 0.50327243 -0.31596983 -2604.1489 0 862400 -2604.1489 -2604.1489 0.147012 0.13773333 0.10599864 0.19730402 -2604.1489 0 862500 -2604.1489 -2604.1489 0.0084583741 0.0012604694 -0.01207073 0.036185383 -2604.1489 0 862600 -2604.1489 -2604.1489 0.00019949551 -7.3286168e-05 0.00046989617 0.00020187652 -2604.1489 0 862700 -2604.1489 -2604.1489 1.3255487e-06 7.3119814e-07 -6.2671552e-06 9.512603e-06 -2604.1489 0 862723 -2604.1489 -2604.1489 -5.6014328e-06 -5.2820651e-06 -4.426307e-06 -7.0959263e-06 -2604.1489 0 Loop time of 1.72216 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.94528205 -2604.14893885 -2604.14893885 Force two-norm initial, final = 30.6033 6.63821e-09 Force max component initial, final = 27.9553 4.73669e-09 Final line search alpha, max atom move = 1 4.73669e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 73.04 Neigh | 0.21736 | 0.21736 | 0.21736 | 0.0 | 12.62 Comm | 0.071797 | 0.071797 | 0.071797 | 0.0 | 4.17 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.06 Other | | 0.1738 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 177 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 : 862723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862723 -2601.7227 -2601.7227 18042.82 6772.7493 -3936.4043 51292.115 -2601.7227 0 862800 -2602.0098 -2602.0098 3686.2303 2506.9479 6616.2647 1935.4783 -2602.0098 0 862900 -2602.0126 -2602.0126 3.7159447 -2.292967 -1.7961439 15.236945 -2602.0126 0 863000 -2602.0127 -2602.0127 -2.0011674 -3.1945011 -3.132131 0.32312999 -2602.0127 0 863100 -2602.0127 -2602.0127 -1.8419973 -0.74202307 -3.824941 -0.95902788 -2602.0127 0 863200 -2602.0127 -2602.0127 -0.055479576 -0.0025456219 -0.12248029 -0.041412818 -2602.0127 0 863289 -2602.0127 -2602.0127 -0.017315375 -0.015451142 -0.0019756837 -0.034519298 -2602.0127 0 Loop time of 1.16246 on 1 procs for 566 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 = -2601.72269129 -2602.01269704 -2602.01269704 Force two-norm initial, final = 36.7184 2.91706e-05 Force max component initial, final = 34.2588 2.30532e-05 Final line search alpha, max atom move = 1 2.30532e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80442 | 0.80442 | 0.80442 | 0.0 | 69.20 Neigh | 0.19508 | 0.19508 | 0.19508 | 0.0 | 16.78 Comm | 0.049846 | 0.049846 | 0.049846 | 0.0 | 4.29 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.06 Other | | 0.1123 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 158 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 : 863289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863289 -2599.4805 -2599.4805 18986.525 4234.2737 -2373.3969 55098.699 -2599.4805 0 863300 -2599.7429 -2599.7429 -1913.7659 -909.8381 -1876.5616 -2954.898 -2599.7429 0 863400 -2599.8024 -2599.8024 -900.64442 -228.25226 -412.75024 -2060.9308 -2599.8024 0 863500 -2599.804 -2599.804 -18.418713 -36.421905 -11.867188 -6.9670464 -2599.804 0 863600 -2599.804 -2599.804 -95.790538 -127.37547 -81.311908 -78.684236 -2599.804 0 863700 -2599.804 -2599.804 -18.868294 -22.797009 -21.503001 -12.304871 -2599.804 0 863800 -2599.804 -2599.804 0.097353293 0.12855608 0.068173846 0.095329955 -2599.804 0 863879 -2599.804 -2599.804 0.0017801323 -0.0029214609 -0.0022328951 0.010494753 -2599.804 0 Loop time of 1.31528 on 1 procs for 590 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 = -2599.48048597 -2599.80404764 -2599.80404764 Force two-norm initial, final = 39.1377 2.70098e-05 Force max component initial, final = 36.8224 7.013e-06 Final line search alpha, max atom move = 1 7.013e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8519 | 0.8519 | 0.8519 | 0.0 | 64.77 Neigh | 0.28361 | 0.28361 | 0.28361 | 0.0 | 21.56 Comm | 0.058092 | 0.058092 | 0.058092 | 0.0 | 4.42 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.1208 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 230 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 : 863879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863879 -2597.376 -2597.376 18189.751 1544.2277 -1329.1525 54354.178 -2597.376 0 863900 -2597.6499 -2597.6499 -991.14908 -1374.261 -2491.4264 892.24019 -2597.6499 0 864000 -2597.6842 -2597.6842 415.88128 1915.9286 -1351.6239 683.33904 -2597.6842 0 864100 -2597.6851 -2597.6851 -40.22245 14.581656 -124.4251 -10.823909 -2597.6851 0 864200 -2597.6852 -2597.6852 -15.917499 2.3320032 -25.246692 -24.837809 -2597.6852 0 864300 -2597.6852 -2597.6852 -9.8680871 13.044343 -11.627214 -31.02139 -2597.6852 0 864400 -2597.6852 -2597.6852 -14.291299 -43.288793 0.23642241 0.17847483 -2597.6852 0 864500 -2597.6852 -2597.6852 -0.057789997 -0.083083597 -0.37844915 0.28816276 -2597.6852 0 864600 -2597.6852 -2597.6852 -0.0004243687 0.0050834607 0.007070567 -0.013427134 -2597.6852 0 864700 -2597.6852 -2597.6852 3.1402789e-08 -3.5303245e-07 4.3638959e-07 1.0851224e-08 -2597.6852 0 864756 -2597.6852 -2597.6852 -2.4102342e-07 -4.2201982e-07 -4.5389758e-07 1.5284715e-07 -2597.6852 0 Loop time of 1.77828 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.37601216 -2597.68518148 -2597.68518148 Force two-norm initial, final = 38.4695 4.62612e-10 Force max component initial, final = 36.3479 3.03707e-10 Final line search alpha, max atom move = 1 3.03707e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2395 | 1.2395 | 1.2395 | 0.0 | 69.70 Neigh | 0.29171 | 0.29171 | 0.29171 | 0.0 | 16.40 Comm | 0.075149 | 0.075149 | 0.075149 | 0.0 | 4.23 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.06 Other | | 0.1706 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 238 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 : 864756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864756 -2595.4765 -2595.4765 16886.137 122.45333 -625.55262 51161.509 -2595.4765 0 864800 -2595.7356 -2595.7356 -150.21857 -321.4987 -935.42584 806.26882 -2595.7356 0 864900 -2595.7459 -2595.7459 -139.22502 85.795603 -269.09855 -234.37211 -2595.7459 0 865000 -2595.7465 -2595.7465 -279.10965 -443.31358 -163.36492 -230.65046 -2595.7465 0 865100 -2595.7465 -2595.7465 -4.3527054 2.0387588 0.85646556 -15.953341 -2595.7465 0 865200 -2595.7465 -2595.7465 0.036759517 0.29282324 -1.3148636 1.1323189 -2595.7465 0 865300 -2595.7465 -2595.7465 0.30667321 -0.2663126 0.30376011 0.88257212 -2595.7465 0 865400 -2595.7465 -2595.7465 1.4145588 1.4183403 2.2408214 0.58451463 -2595.7465 0 865500 -2595.7465 -2595.7465 -0.25542209 0.6553012 -1.7263461 0.30477858 -2595.7465 0 865537 -2595.7465 -2595.7465 -0.021029215 -0.17990386 0.094075127 0.022741092 -2595.7465 0 Loop time of 1.60921 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.47645527 -2595.74652966 -2595.74652966 Force two-norm initial, final = 36.1423 0.000276496 Force max component initial, final = 34.2344 0.000120468 Final line search alpha, max atom move = 1 0.000120468 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 68.52 Neigh | 0.28259 | 0.28259 | 0.28259 | 0.0 | 17.56 Comm | 0.069341 | 0.069341 | 0.069341 | 0.0 | 4.31 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.06 Other | | 0.1534 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 230 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 : 865537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865537 -2593.81 -2593.81 15104.164 -846.50455 -233.69103 46392.687 -2593.81 0 865600 -2594.0262 -2594.0262 93.234809 -2509.7261 3129.9138 -340.48326 -2594.0262 0 865700 -2594.0308 -2594.0308 -3.4436707 -122.47588 178.28818 -66.14331 -2594.0308 0 865800 -2594.031 -2594.031 69.436542 -35.576837 118.04163 125.84484 -2594.031 0 865900 -2594.031 -2594.031 -8.8188097 9.8411985 -48.736301 12.438674 -2594.031 0 866000 -2594.031 -2594.031 25.036508 35.941083 -13.629537 52.797978 -2594.031 0 866100 -2594.031 -2594.031 0.00502223 0.020668326 0.00051863638 -0.0061202727 -2594.031 0 866200 -2594.031 -2594.031 0.00033456533 0.0055856176 -0.0026108097 -0.0019711119 -2594.031 0 866300 -2594.031 -2594.031 -0.00063356945 -0.00078642432 -0.0007787332 -0.00033555083 -2594.031 0 866400 -2594.031 -2594.031 -8.1713586e-08 -8.2229165e-08 -1.367407e-07 -2.6170892e-08 -2594.031 0 866463 -2594.031 -2594.031 -6.4237248e-08 -1.6774376e-07 -1.4915614e-07 1.2418816e-07 -2594.031 0 Loop time of 1.82469 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.80996046 -2594.03098332 -2594.03098332 Force two-norm initial, final = 32.7344 1.93539e-10 Force max component initial, final = 31.0624 1.12387e-10 Final line search alpha, max atom move = 1 1.12387e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 70.17 Neigh | 0.28918 | 0.28918 | 0.28918 | 0.0 | 15.85 Comm | 0.077412 | 0.077412 | 0.077412 | 0.0 | 4.24 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.06 Other | | 0.1763 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 241 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 : 866463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866463 -2593.9661 -2593.9661 510.3023 121.35818 -188.53568 1598.0844 -2593.9661 0 866500 -2593.9664 -2593.9664 -52.437424 -52.610144 -35.622723 -69.079404 -2593.9664 0 866600 -2593.9664 -2593.9664 0.97384056 -0.026988141 3.0746846 -0.12617477 -2593.9664 0 866700 -2593.9664 -2593.9664 0.0029066924 1.8080936 -0.49651995 -1.3028536 -2593.9664 0 866800 -2593.9664 -2593.9664 -0.014243378 0.15756531 0.025962861 -0.2262583 -2593.9664 0 866900 -2593.9664 -2593.9664 -0.011618035 0.016719559 -0.052579292 0.0010056289 -2593.9664 0 867000 -2593.9664 -2593.9664 -0.0020681244 0.031101687 -0.023732744 -0.013573316 -2593.9664 0 867014 -2593.9664 -2593.9664 -0.022148602 -0.018679714 -0.026437075 -0.021329016 -2593.9664 0 Loop time of 1.01611 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.96609493 -2593.9663949 -2593.9663949 Force two-norm initial, final = 1.13664 2.65262e-05 Force max component initial, final = 1.07062 1.77116e-05 Final line search alpha, max atom move = 1 1.77116e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77601 | 0.77601 | 0.77601 | 0.0 | 76.37 Neigh | 0.08865 | 0.08865 | 0.08865 | 0.0 | 8.72 Comm | 0.041491 | 0.041491 | 0.041491 | 0.0 | 4.08 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.1092 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867014 -2592.317 -2592.317 13094.578 -1441.2908 -78.656714 40803.681 -2592.317 0 867100 -2592.4868 -2592.4868 161.44859 -584.24263 865.01462 203.57377 -2592.4868 0 867200 -2592.4877 -2592.4877 22.449092 16.256573 49.418704 1.6719979 -2592.4877 0 867300 -2592.4877 -2592.4877 -8.3300603 -11.026672 2.8600481 -16.823558 -2592.4877 0 867400 -2592.4877 -2592.4877 -8.8936371 -5.6427705 -20.549839 -0.48830191 -2592.4877 0 867500 -2592.4877 -2592.4877 -4.6308985 -6.2775508 -5.1368248 -2.4783198 -2592.4877 0 867600 -2592.4877 -2592.4877 0.074279194 -0.10725716 0.5342721 -0.20417735 -2592.4877 0 867649 -2592.4877 -2592.4877 0.33755238 0.53220368 0.30760169 0.17285177 -2592.4877 0 Loop time of 1.34351 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.3170393 -2592.48770252 -2592.48770252 Force two-norm initial, final = 28.7707 0.000445416 Force max component initial, final = 27.3365 0.000356758 Final line search alpha, max atom move = 1 0.000356758 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87903 | 0.87903 | 0.87903 | 0.0 | 65.43 Neigh | 0.28029 | 0.28029 | 0.28029 | 0.0 | 20.86 Comm | 0.059911 | 0.059911 | 0.059911 | 0.0 | 4.46 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.1234 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 235 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 : 867649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867649 -2591.1159 -2591.1159 10984.922 -1859.7639 125.60302 34688.927 -2591.1159 0 867700 -2591.2364 -2591.2364 -1480.4446 -366.61197 -2320.3094 -1754.4125 -2591.2364 0 867800 -2591.2408 -2591.2408 -408.59413 -95.9357 -380.11753 -749.72917 -2591.2408 0 867900 -2591.2408 -2591.2408 -17.196205 -6.250901 -36.872737 -8.4649778 -2591.2408 0 868000 -2591.2408 -2591.2408 18.529838 63.513894 4.7711287 -12.695509 -2591.2408 0 868100 -2591.2408 -2591.2408 2.0261189 0.77763093 2.6065801 2.6941458 -2591.2408 0 868200 -2591.2408 -2591.2408 0.17815942 0.014171814 0.31471845 0.20558798 -2591.2408 0 868253 -2591.2408 -2591.2408 -0.27494695 0.58413916 -1.20859 -0.20039004 -2591.2408 0 Loop time of 1.24502 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.11591621 -2591.24080086 -2591.24080086 Force two-norm initial, final = 24.4668 0.000996105 Force max component initial, final = 23.2519 0.00081044 Final line search alpha, max atom move = 1 0.00081044 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83298 | 0.83298 | 0.83298 | 0.0 | 66.90 Neigh | 0.23945 | 0.23945 | 0.23945 | 0.0 | 19.23 Comm | 0.054984 | 0.054984 | 0.054984 | 0.0 | 4.42 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.1167 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 200 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 : 868253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868253 -2590.1276 -2590.1276 8989.0469 -1870.863 92.867828 28745.136 -2590.1276 0 868300 -2590.2112 -2590.2112 897.13614 70.403221 1727.7913 893.21392 -2590.2112 0 868400 -2590.2142 -2590.2142 -5.8158955 285.11044 -55.819902 -246.73823 -2590.2142 0 868500 -2590.2143 -2590.2143 -14.435483 -9.9269141 -19.088433 -14.291101 -2590.2143 0 868600 -2590.2143 -2590.2143 -1.3393157 0.041093697 -2.8578851 -1.2011557 -2590.2143 0 868700 -2590.2143 -2590.2143 1.1080754 0.4470237 1.8457827 1.0314198 -2590.2143 0 868800 -2590.2143 -2590.2143 0.12867913 0.13047262 0.18497688 0.070587892 -2590.2143 0 868900 -2590.2143 -2590.2143 0.0064177521 0.015272995 0.0042439978 -0.00026373634 -2590.2143 0 869000 -2590.2143 -2590.2143 0.00016529689 -0.0023131959 0.001409336 0.0013997506 -2590.2143 0 869100 -2590.2143 -2590.2143 -1.9517498e-06 3.7408651e-07 -5.152684e-06 -1.0766519e-06 -2590.2143 0 869200 -2590.2143 -2590.2143 1.1007502e-07 2.98282e-09 2.6636862e-08 3.0060537e-07 -2590.2143 0 869207 -2590.2143 -2590.2143 1.0138243e-08 -1.4917942e-08 -2.3087621e-10 4.5563549e-08 -2590.2143 0 Loop time of 1.81409 on 1 procs for 954 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 = -2590.12763639 -2590.21431863 -2590.21431863 Force two-norm initial, final = 20.275 5.26007e-11 Force max component initial, final = 19.2765 3.05551e-11 Final line search alpha, max atom move = 1 3.05551e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 73.38 Neigh | 0.21576 | 0.21576 | 0.21576 | 0.0 | 11.89 Comm | 0.07675 | 0.07675 | 0.07675 | 0.0 | 4.23 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.06 Other | | 0.189 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 174 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 : 869207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869207 -2589.3415 -2589.3415 6967.5656 -1988.3336 16.629067 22874.401 -2589.3415 0 869300 -2589.3965 -2589.3965 -345.75967 454.97862 -533.3275 -958.93014 -2589.3965 0 869400 -2589.3973 -2589.3973 50.964374 -6.9821132 143.31923 16.556004 -2589.3973 0 869500 -2589.3973 -2589.3973 24.431766 43.266562 20.606142 9.4225944 -2589.3973 0 869600 -2589.3973 -2589.3973 0.80788958 -5.550001 7.4844052 0.48926461 -2589.3973 0 869700 -2589.3973 -2589.3973 -1.7873913 -0.51236076 -2.0392029 -2.8106103 -2589.3973 0 869800 -2589.3973 -2589.3973 0.012645864 0.029303875 0.058171658 -0.049537941 -2589.3973 0 869900 -2589.3973 -2589.3973 0.0007127377 0.00092713693 0.00025279069 0.00095828549 -2589.3973 0 869904 -2589.3973 -2589.3973 -0.0019297585 -0.00129381 -0.001296454 -0.0031990113 -2589.3973 0 Loop time of 1.39825 on 1 procs for 697 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 = -2589.34151948 -2589.39731804 -2589.39731804 Force two-norm initial, final = 16.1549 2.63035e-06 Force max component initial, final = 15.3454 2.14608e-06 Final line search alpha, max atom move = 1 2.14608e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95496 | 0.95496 | 0.95496 | 0.0 | 68.30 Neigh | 0.24767 | 0.24767 | 0.24767 | 0.0 | 17.71 Comm | 0.060783 | 0.060783 | 0.060783 | 0.0 | 4.35 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.06 Other | | 0.1338 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 208 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 : 869904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869904 -2588.745 -2588.745 5370.3501 -1383.9239 79.660801 17415.313 -2588.745 0 870000 -2588.7775 -2588.7775 -35.519076 -18.659012 -33.576306 -54.321911 -2588.7775 0 870100 -2588.7776 -2588.7776 10.706595 15.531829 17.539867 -0.95191245 -2588.7776 0 870200 -2588.7776 -2588.7776 1.6945314 24.401233 -11.10021 -8.2174287 -2588.7776 0 870300 -2588.7776 -2588.7776 -1.1969658 2.2176535 0.47212784 -6.2806786 -2588.7776 0 870400 -2588.7776 -2588.7776 0.049048887 0.10157046 -0.79511718 0.84069337 -2588.7776 0 870500 -2588.7776 -2588.7776 0.0060930856 0.0016704367 -0.0078613947 0.024470215 -2588.7776 0 870600 -2588.7776 -2588.7776 -0.0037013961 -0.012651395 -0.0076652632 0.0092124706 -2588.7776 0 870700 -2588.7776 -2588.7776 -1.3466756e-05 -2.3134941e-05 -7.7878749e-06 -9.4774522e-06 -2588.7776 0 870754 -2588.7776 -2588.7776 6.5055513e-07 6.0536284e-07 4.8568633e-07 8.6061623e-07 -2588.7776 0 Loop time of 1.68558 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.74495824 -2588.77764424 -2588.77764424 Force two-norm initial, final = 12.2849 7.82433e-10 Force max component initial, final = 11.6868 5.7753e-10 Final line search alpha, max atom move = 1 5.7753e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2216 | 1.2216 | 1.2216 | 0.0 | 72.47 Neigh | 0.21834 | 0.21834 | 0.21834 | 0.0 | 12.95 Comm | 0.070575 | 0.070575 | 0.070575 | 0.0 | 4.19 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.06 Other | | 0.1738 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 174 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 : 870754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870754 -2588.33 -2588.33 3614.7925 -1107.8351 99.584843 11852.628 -2588.33 0 870800 -2588.3453 -2588.3453 77.697523 -94.553694 51.861175 275.78509 -2588.3453 0 870900 -2588.3458 -2588.3458 -67.093744 -11.747264 -151.63181 -37.902162 -2588.3458 0 871000 -2588.3458 -2588.3458 0.14956574 -0.35530207 4.5430363 -3.739037 -2588.3458 0 871100 -2588.3458 -2588.3458 1.2771653 1.5475915 1.4577977 0.82610682 -2588.3458 0 871200 -2588.3458 -2588.3458 -2.9308642 -8.72923 -2.2720544 2.208692 -2588.3458 0 871300 -2588.3458 -2588.3458 -0.013354258 0.10970385 -0.03308203 -0.11668459 -2588.3458 0 871400 -2588.3458 -2588.3458 -0.015341316 -0.14545619 0.16517009 -0.065737841 -2588.3458 0 871500 -2588.3458 -2588.3458 -0.0004412468 -0.0012357415 -0.004024633 0.0039366341 -2588.3458 0 871600 -2588.3458 -2588.3458 -5.2005979e-07 6.2167783e-06 -8.1185815e-06 3.416238e-07 -2588.3458 0 871700 -2588.3458 -2588.3458 1.530233e-07 2.6071261e-07 -7.4461492e-08 2.7281878e-07 -2588.3458 0 871735 -2588.3458 -2588.3458 1.0215542e-07 7.5490287e-08 4.7619976e-08 1.83356e-07 -2588.3458 0 Loop time of 1.81751 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.33003184 -2588.34582968 -2588.34582968 Force two-norm initial, final = 8.38059 1.78947e-10 Force max component initial, final = 7.95576 1.23074e-10 Final line search alpha, max atom move = 1 1.23074e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 74.76 Neigh | 0.19172 | 0.19172 | 0.19172 | 0.0 | 10.55 Comm | 0.075313 | 0.075313 | 0.075313 | 0.0 | 4.14 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.06 Other | | 0.1903 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 162 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 : 871735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871735 -2588.0919 -2588.0919 2028.3239 -736.66075 28.193412 6793.4389 -2588.0919 0 871800 -2588.097 -2588.097 -18.598489 -222.40372 -130.31263 296.92089 -2588.097 0 871900 -2588.0972 -2588.0972 -17.873878 -9.2286759 3.2206694 -47.613627 -2588.0972 0 872000 -2588.0972 -2588.0972 20.55702 15.930302 18.282821 27.457938 -2588.0972 0 872100 -2588.0972 -2588.0972 7.6973096 6.1891506 6.7246283 10.17815 -2588.0972 0 872158 -2588.0972 -2588.0972 -0.030167579 -0.041284892 -0.43468507 0.38546722 -2588.0972 0 Loop time of 0.849771 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.09191246 -2588.09718682 -2588.09718682 Force two-norm initial, final = 4.80974 0.000629031 Force max component initial, final = 4.56069 0.000291845 Final line search alpha, max atom move = 1 0.000291845 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59142 | 0.59142 | 0.59142 | 0.0 | 69.60 Neigh | 0.1376 | 0.1376 | 0.1376 | 0.0 | 16.19 Comm | 0.03639 | 0.03639 | 0.03639 | 0.0 | 4.28 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.06 Other | | 0.08375 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 112 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 : 872158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872158 -2588.0247 -2588.0247 732.0685 95.886541 29.337406 2070.9816 -2588.0247 0 872200 -2588.0251 -2588.0251 157.61304 270.73188 234.92743 -32.820188 -2588.0251 0 872300 -2588.0251 -2588.0251 -18.117116 0.44521938 -28.857805 -25.938762 -2588.0251 0 872400 -2588.0251 -2588.0251 1.3736434 3.1379645 0.70401865 0.27894697 -2588.0251 0 872500 -2588.0251 -2588.0251 0.75994227 1.3025821 1.0118966 -0.034651975 -2588.0251 0 872573 -2588.0251 -2588.0251 0.066308188 0.21712747 0.0048470371 -0.023049949 -2588.0251 0 Loop time of 0.787524 on 1 procs for 415 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.02466734 -2588.02513434 -2588.02513434 Force two-norm initial, final = 1.45345 0.000147129 Force max component initial, final = 1.39046 0.000145784 Final line search alpha, max atom move = 1 0.000145784 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57182 | 0.57182 | 0.57182 | 0.0 | 72.61 Neigh | 0.10418 | 0.10418 | 0.10418 | 0.0 | 13.23 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 4.17 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.06 Other | | 0.0781 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 94 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 : 872573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872573 -2588.128 -2588.128 -1054.2644 113.41986 -310.48392 -2965.7291 -2588.128 0 872600 -2588.1289 -2588.1289 -38.023439 332.38799 142.17082 -588.62912 -2588.1289 0 872700 -2588.129 -2588.129 -3.1267293 -13.35318 2.2029845 1.7700074 -2588.129 0 872800 -2588.129 -2588.129 -1.3145626 -0.71151204 -2.1178015 -1.1143741 -2588.129 0 872900 -2588.129 -2588.129 0.030097737 0.02352825 -0.0090312985 0.075796261 -2588.129 0 873000 -2588.129 -2588.129 0.045620127 -0.033730968 0.040707341 0.12988401 -2588.129 0 873058 -2588.129 -2588.129 -0.00031332631 0.0057610919 -0.00036405151 -0.0063370193 -2588.129 0 Loop time of 0.903687 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.12803277 -2588.129008 -2588.129008 Force two-norm initial, final = 2.09078 6.5971e-06 Force max component initial, final = 1.99126 4.2548e-06 Final line search alpha, max atom move = 1 4.2548e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65608 | 0.65608 | 0.65608 | 0.0 | 72.60 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 13.34 Comm | 0.038239 | 0.038239 | 0.038239 | 0.0 | 4.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.06 Other | | 0.08813 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 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 : 873058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873058 -2588.4033 -2588.4033 -2276.8875 730.73858 -128.18688 -7433.2141 -2588.4033 0 873100 -2588.4096 -2588.4096 -1.6556304 -225.22837 -244.77932 465.04079 -2588.4096 0 873200 -2588.4099 -2588.4099 -38.429203 -3.6345581 -103.18641 -8.4666429 -2588.4099 0 873300 -2588.41 -2588.41 0.72199828 -2.2449228 4.1402162 0.27070146 -2588.41 0 873400 -2588.41 -2588.41 -1.1529352 -3.0235532 -2.3531436 1.9178912 -2588.41 0 873500 -2588.41 -2588.41 -1.1093791 -1.421198 -0.60533982 -1.3015996 -2588.41 0 873600 -2588.41 -2588.41 0.00038363536 -0.0021255322 -0.0013934102 0.0046698485 -2588.41 0 873700 -2588.41 -2588.41 0.0010003283 0.0013942617 0.00095148814 0.00065523499 -2588.41 0 873800 -2588.41 -2588.41 -5.9908943e-08 -1.1624281e-07 5.431537e-09 -6.8915556e-08 -2588.41 0 873846 -2588.41 -2588.41 6.0157459e-08 -1.2513191e-07 8.9749183e-08 2.1585511e-07 -2588.41 0 Loop time of 1.47663 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.40333413 -2588.40995191 -2588.40995191 Force two-norm initial, final = 5.25523 1.89666e-10 Force max component initial, final = 4.9906 1.44923e-10 Final line search alpha, max atom move = 1 1.44923e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 74.02 Neigh | 0.17348 | 0.17348 | 0.17348 | 0.0 | 11.75 Comm | 0.06046 | 0.06046 | 0.06046 | 0.0 | 4.09 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.06 Other | | 0.1486 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873846 -2588.8576 -2588.8576 -3744.254 918.186 -121.43909 -12029.509 -2588.8576 0 873900 -2588.8747 -2588.8747 779.81471 1217.0918 616.84211 505.51025 -2588.8747 0 874000 -2588.8752 -2588.8752 1.6052017 -15.17735 113.7393 -93.746347 -2588.8752 0 874100 -2588.8752 -2588.8752 8.5825785 5.777165 9.8709534 10.099617 -2588.8752 0 874200 -2588.8752 -2588.8752 -0.27019581 -0.2614782 -0.31035747 -0.23875176 -2588.8752 0 874300 -2588.8752 -2588.8752 -0.067155896 -0.091733015 -0.013545118 -0.096189556 -2588.8752 0 874400 -2588.8752 -2588.8752 -0.00094425005 -0.00073099861 -0.0014552059 -0.00064654564 -2588.8752 0 874500 -2588.8752 -2588.8752 -3.9045491e-06 -2.5387338e-05 4.7467194e-05 -3.3793503e-05 -2588.8752 0 874600 -2588.8752 -2588.8752 -6.5338216e-07 -5.7422582e-06 5.3962798e-06 -1.6141681e-06 -2588.8752 0 874641 -2588.8752 -2588.8752 -1.3334234e-07 -1.4533416e-07 -2.3028132e-07 -2.4411535e-08 -2588.8752 0 Loop time of 1.48859 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.85761845 -2588.87521548 -2588.87521548 Force two-norm initial, final = 8.48843 2.28828e-10 Force max component initial, final = 8.07561 1.54566e-10 Final line search alpha, max atom move = 1 1.54566e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 74.38 Neigh | 0.16674 | 0.16674 | 0.16674 | 0.0 | 11.20 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 4.15 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.1517 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 140 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 : 874641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874641 -2589.4957 -2589.4957 -5141.0814 1304.0057 -31.656057 -16695.594 -2589.4957 0 874700 -2589.5288 -2589.5288 -36.742428 -582.02318 335.92293 135.87297 -2589.5288 0 874800 -2589.5298 -2589.5298 -11.460556 0.82720541 -22.960932 -12.247942 -2589.5298 0 874900 -2589.5298 -2589.5298 11.164428 9.837376 -4.8502043 28.506111 -2589.5298 0 875000 -2589.5298 -2589.5298 -0.98088043 -0.80846785 -1.0164979 -1.1176756 -2589.5298 0 875100 -2589.5298 -2589.5298 -0.87888753 -0.31432093 -1.2314924 -1.0908492 -2589.5298 0 875200 -2589.5298 -2589.5298 0.8026423 1.4506306 0.61126445 0.34603181 -2589.5298 0 875300 -2589.5298 -2589.5298 -0.0073246952 0.036149303 0.032636498 -0.090759886 -2589.5298 0 875400 -2589.5298 -2589.5298 -7.5485811e-05 -8.4559908e-05 -8.4414586e-05 -5.7482939e-05 -2589.5298 0 875494 -2589.5298 -2589.5298 -4.7762548e-08 2.3437483e-08 3.148842e-08 -1.9821355e-07 -2589.5298 0 Loop time of 1.63594 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.49572343 -2589.52982306 -2589.52982306 Force two-norm initial, final = 11.7736 2.15992e-10 Force max component initial, final = 11.206 1.33039e-10 Final line search alpha, max atom move = 1 1.33039e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2146 | 1.2146 | 1.2146 | 0.0 | 74.25 Neigh | 0.1834 | 0.1834 | 0.1834 | 0.0 | 11.21 Comm | 0.067775 | 0.067775 | 0.067775 | 0.0 | 4.14 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.1689 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 153 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 : 875494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875494 -2590.327 -2590.327 -6578.555 1499.8197 -40.483515 -21195.001 -2590.327 0 875500 -2590.3639 -2590.3639 -7115.8599 -6070.4857 -9589.1963 -5687.8977 -2590.3639 0 875600 -2590.3827 -2590.3827 -205.17452 -358.0248 -168.12586 -89.372885 -2590.3827 0 875700 -2590.3831 -2590.3831 -48.860712 -102.69307 22.709428 -66.598494 -2590.3831 0 875800 -2590.3831 -2590.3831 1.3814629 -3.5461201 -9.5489788 17.239487 -2590.3831 0 875900 -2590.3831 -2590.3831 0.32674309 0.9675346 1.8996278 -1.8869331 -2590.3831 0 876000 -2590.3831 -2590.3831 -1.3534444 -0.44460794 -2.4337845 -1.1819407 -2590.3831 0 876100 -2590.3831 -2590.3831 -0.0096565498 -0.020380401 -0.016371992 0.0077827434 -2590.3831 0 876192 -2590.3831 -2590.3831 0.00025227024 0.00040100609 -6.6566429e-05 0.00042237106 -2590.3831 0 Loop time of 1.40749 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.32697003 -2590.38311602 -2590.38311602 Force two-norm initial, final = 14.9437 4.06004e-07 Force max component initial, final = 14.2224 2.8342e-07 Final line search alpha, max atom move = 1 2.8342e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99925 | 0.99925 | 0.99925 | 0.0 | 70.99 Neigh | 0.20958 | 0.20958 | 0.20958 | 0.0 | 14.89 Comm | 0.058659 | 0.058659 | 0.058659 | 0.0 | 4.17 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.139 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 167 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 : 876192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876192 -2591.3634 -2591.3634 -7938.8024 1720.98 19.92506 -25557.312 -2591.3634 0 876200 -2591.4198 -2591.4198 -168.56231 -114.52339 1664.616 -2055.7795 -2591.4198 0 876300 -2591.447 -2591.447 134.11153 42.89667 412.43189 -52.99398 -2591.447 0 876400 -2591.4472 -2591.4472 -82.718544 -56.819182 -6.7548264 -184.58162 -2591.4472 0 876500 -2591.4472 -2591.4472 -3.0729487 1.9537449 -8.1369277 -3.0356634 -2591.4472 0 876600 -2591.4472 -2591.4472 0.13330211 0.90655368 -0.7372437 0.23059635 -2591.4472 0 876700 -2591.4472 -2591.4472 -0.21250388 -0.74778607 -0.1224027 0.23267712 -2591.4472 0 876800 -2591.4472 -2591.4472 -0.012054908 -0.0047038214 0.11229224 -0.14375314 -2591.4472 0 876900 -2591.4472 -2591.4472 0.00022143698 0.027662557 -0.034693212 0.0076949664 -2591.4472 0 877000 -2591.4472 -2591.4472 2.683922e-05 5.3651032e-05 -8.9086456e-05 0.00011595308 -2591.4472 0 877100 -2591.4472 -2591.4472 4.1208457e-07 -9.7739587e-08 9.6479629e-07 3.6919701e-07 -2591.4472 0 877159 -2591.4472 -2591.4472 -3.7248058e-07 9.1628124e-08 -5.0723213e-07 -7.0183774e-07 -2591.4472 0 Loop time of 1.85818 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.36342434 -2591.44720459 -2591.44720459 Force two-norm initial, final = 18.0266 5.89112e-10 Force max component initial, final = 17.144 4.70797e-10 Final line search alpha, max atom move = 1 4.70797e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.373 | 1.373 | 1.373 | 0.0 | 73.89 Neigh | 0.21891 | 0.21891 | 0.21891 | 0.0 | 11.78 Comm | 0.076232 | 0.076232 | 0.076232 | 0.0 | 4.10 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.06 Other | | 0.1887 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 179 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 : 877159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877159 -2592.6173 -2592.6173 -9467.4113 1538.3674 6.7750681 -29947.376 -2592.6173 0 877200 -2592.7265 -2592.7265 -104.99684 -1260.2073 -771.31111 1716.5279 -2592.7265 0 877300 -2592.7345 -2592.7345 191.32945 316.08398 -99.001081 356.90546 -2592.7345 0 877400 -2592.7348 -2592.7348 -32.59831 59.481143 -79.034128 -78.241946 -2592.7348 0 877500 -2592.7348 -2592.7348 -2.2944474 -10.636302 -6.5049109 10.25787 -2592.7348 0 877600 -2592.7348 -2592.7348 6.7995749 10.651282 10.693204 -0.94576096 -2592.7348 0 877700 -2592.7348 -2592.7348 -0.56233032 -1.5560492 0.17228337 -0.30322509 -2592.7348 0 877800 -2592.7348 -2592.7348 0.1127528 -0.029635844 0.57788217 -0.20998794 -2592.7348 0 877900 -2592.7348 -2592.7348 0.066208384 0.23221415 -0.11070017 0.077111175 -2592.7348 0 877918 -2592.7348 -2592.7348 -0.032096537 -0.1932054 -0.0122032 0.10911899 -2592.7348 0 Loop time of 1.57264 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.61732547 -2592.73481046 -2592.73481046 Force two-norm initial, final = 21.1126 0.000169596 Force max component initial, final = 20.0811 0.000129486 Final line search alpha, max atom move = 1 0.000129486 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 69.12 Neigh | 0.26562 | 0.26562 | 0.26562 | 0.0 | 16.89 Comm | 0.06703 | 0.06703 | 0.06703 | 0.0 | 4.26 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.07 Other | | 0.1518 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 220 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 : 877918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877918 -2594.0985 -2594.0985 -10983.593 1145.0749 52.052666 -34147.906 -2594.0985 0 878000 -2594.2514 -2594.2514 2138.3699 47.277988 4489.5746 1878.2571 -2594.2514 0 878100 -2594.2546 -2594.2546 -14.007598 -1.4344504 -116.47465 75.886302 -2594.2546 0 878200 -2594.2547 -2594.2547 -31.370625 -20.489673 2.3832895 -76.00549 -2594.2547 0 878300 -2594.2547 -2594.2547 2.8152235 6.3417212 -3.0349423 5.1388915 -2594.2547 0 878400 -2594.2547 -2594.2547 3.431801 7.9131574 2.2075336 0.174712 -2594.2547 0 878500 -2594.2547 -2594.2547 -0.061892835 -0.33412489 0.1892579 -0.040811515 -2594.2547 0 878600 -2594.2547 -2594.2547 -0.0022671724 -0.0031543496 -0.015323478 0.011676311 -2594.2547 0 878700 -2594.2547 -2594.2547 5.405147e-07 2.6363095e-07 1.6291822e-06 -2.71269e-07 -2594.2547 0 878727 -2594.2547 -2594.2547 -4.5325482e-07 -1.1342677e-06 1.2362048e-06 -1.4617016e-06 -2594.2547 0 Loop time of 1.62288 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.09850913 -2594.25469805 -2594.25469805 Force two-norm initial, final = 24.07 1.51011e-09 Force max component initial, final = 22.8872 9.79695e-10 Final line search alpha, max atom move = 1 9.79695e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 70.37 Neigh | 0.25564 | 0.25564 | 0.25564 | 0.0 | 15.75 Comm | 0.068021 | 0.068021 | 0.068021 | 0.0 | 4.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.1561 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 208 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 : 878727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878727 -2595.8116 -2595.8116 -12505.968 512.78806 244.14792 -38274.841 -2595.8116 0 878800 -2596.0064 -2596.0064 676.98854 846.70553 186.31186 997.94824 -2596.0064 0 878900 -2596.0103 -2596.0103 250.24209 257.58779 81.117636 412.02085 -2596.0103 0 879000 -2596.0103 -2596.0103 17.656703 26.943989 14.415786 11.610333 -2596.0103 0 879100 -2596.0103 -2596.0103 0.47149709 0.31457899 0.00049910213 1.0994132 -2596.0103 0 879200 -2596.0103 -2596.0103 -1.1164297 3.660772 -2.2274747 -4.7825862 -2596.0103 0 879300 -2596.0103 -2596.0103 0.034747946 0.055335402 0.041842305 0.0070661312 -2596.0103 0 879400 -2596.0103 -2596.0103 0.00494076 0.0033189873 0.0069341571 0.0045691355 -2596.0103 0 879500 -2596.0103 -2596.0103 7.5912467e-06 8.0513502e-06 -1.3357986e-05 2.8080376e-05 -2596.0103 0 879547 -2596.0103 -2596.0103 2.6226778e-07 3.2715982e-07 6.1771944e-07 -1.5807593e-07 -2596.0103 0 Loop time of 1.56163 on 1 procs for 820 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 = -2595.81163924 -2596.01031113 -2596.01031113 Force two-norm initial, final = 26.9675 5.48042e-10 Force max component initial, final = 25.6398 4.13586e-10 Final line search alpha, max atom move = 1 4.13586e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 73.57 Neigh | 0.19012 | 0.19012 | 0.19012 | 0.0 | 12.17 Comm | 0.064385 | 0.064385 | 0.064385 | 0.0 | 4.12 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.157 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 168 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 : 879547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879547 -2597.7479 -2597.7479 -13752.878 -528.63203 465.51049 -41195.513 -2597.7479 0 879600 -2597.9782 -2597.9782 471.80787 666.61661 -2302.5932 3051.4002 -2597.9782 0 879700 -2597.9861 -2597.9861 -47.107167 12.295113 -53.683501 -99.933113 -2597.9861 0 879800 -2597.9862 -2597.9862 9.9896297 35.130744 -59.841333 54.679478 -2597.9862 0 879900 -2597.9862 -2597.9862 4.1638842 31.929903 -5.6153107 -13.82294 -2597.9862 0 880000 -2597.9862 -2597.9862 -1.6412643 -0.87198601 -2.4529471 -1.5988598 -2597.9862 0 880012 -2597.9862 -2597.9862 1.0250002 2.0614996 0.9437006 0.06980039 -2597.9862 0 Loop time of 1.0064 on 1 procs for 465 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 = -2597.74789201 -2597.98617622 -2597.98617622 Force two-norm initial, final = 29.0701 0.00154599 Force max component initial, final = 27.5802 0.00137916 Final line search alpha, max atom move = 1 0.00137916 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65932 | 0.65932 | 0.65932 | 0.0 | 65.51 Neigh | 0.21193 | 0.21193 | 0.21193 | 0.0 | 21.06 Comm | 0.043847 | 0.043847 | 0.043847 | 0.0 | 4.36 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.0906 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 173 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 : 880012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880012 -2599.867 -2599.867 -14541.305 -1672.2772 1138.9969 -43090.634 -2599.867 0 880100 -2600.1319 -2600.1319 -377.47213 -520.80273 1232.0892 -1843.7029 -2600.1319 0 880200 -2600.1346 -2600.1346 14.577782 -74.008631 104.79261 12.949364 -2600.1346 0 880300 -2600.1347 -2600.1347 48.841376 110.25025 28.639411 7.6344683 -2600.1347 0 880400 -2600.1347 -2600.1347 8.2000666 28.804419 -31.964801 27.760583 -2600.1347 0 880500 -2600.1347 -2600.1347 -0.89819697 -0.56042518 -1.3254531 -0.80871263 -2600.1347 0 880600 -2600.1347 -2600.1347 -2.0962012e-05 0.0007609248 -0.0023475365 0.0015237257 -2600.1347 0 880700 -2600.1347 -2600.1347 -1.2899e-06 4.9775166e-07 -1.3257358e-06 -3.0417159e-06 -2600.1347 0 880795 -2600.1347 -2600.1347 -4.6453202e-08 3.3725661e-07 -1.5907391e-07 -3.175423e-07 -2600.1347 0 Loop time of 1.61816 on 1 procs for 783 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 = -2599.8670318 -2600.13470935 -2600.13470935 Force two-norm initial, final = 30.4708 3.39704e-10 Force max component initial, final = 28.8309 2.2548e-10 Final line search alpha, max atom move = 1 2.2548e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 69.52 Neigh | 0.26711 | 0.26711 | 0.26711 | 0.0 | 16.51 Comm | 0.069051 | 0.069051 | 0.069051 | 0.0 | 4.27 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1559 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 221 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 : 880795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880795 -2602.0809 -2602.0809 -14844.643 -3440.4172 2040.391 -43133.903 -2602.0809 0 880800 -2602.2593 -2602.2593 -14874.422 -10086.796 -7147.8732 -27388.598 -2602.2593 0 880900 -2602.3553 -2602.3553 -367.78336 -785.48214 -136.13688 -181.73104 -2602.3553 0 881000 -2602.3561 -2602.3561 16.452259 121.21973 -82.509985 10.647028 -2602.3561 0 881100 -2602.3561 -2602.3561 -65.262649 -63.804854 -70.769427 -61.213665 -2602.3561 0 881200 -2602.3561 -2602.3561 -5.3915697 -0.185264 -5.634547 -10.354898 -2602.3561 0 881300 -2602.3561 -2602.3561 11.343169 27.612215 -3.9719842 10.389277 -2602.3561 0 881400 -2602.3561 -2602.3561 5.3171895 3.978494 10.556793 1.4162814 -2602.3561 0 881500 -2602.3561 -2602.3561 -2.7249493 -2.4475974 -4.6513427 -1.0759077 -2602.3561 0 881600 -2602.3561 -2602.3561 -0.0035966703 -0.0065327201 -0.0063883815 0.0021310907 -2602.3561 0 881700 -2602.3561 -2602.3561 9.5135729e-06 1.288032e-06 1.0377788e-05 1.6874898e-05 -2602.3561 0 881800 -2602.3561 -2602.3561 1.942159e-06 5.3609137e-06 3.4263658e-07 1.2292678e-07 -2602.3561 0 881850 -2602.3561 -2602.3561 -1.1543378e-08 4.46478e-08 -6.3549164e-08 -1.5728771e-08 -2602.3561 0 Loop time of 2.05735 on 1 procs for 1055 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.08094598 -2602.35614416 -2602.35614416 Force two-norm initial, final = 30.6265 6.38518e-11 Force max component initial, final = 28.8415 4.24661e-11 Final line search alpha, max atom move = 1 4.24661e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.506 | 1.506 | 1.506 | 0.0 | 73.20 Neigh | 0.25713 | 0.25713 | 0.25713 | 0.0 | 12.50 Comm | 0.085364 | 0.085364 | 0.085364 | 0.0 | 4.15 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.06 Other | | 0.2074 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 213 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 : 881850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881850 -2604.2378 -2604.2378 -14167.999 -5589.092 3406.4402 -40321.346 -2604.2378 0 881900 -2604.469 -2604.469 -7510.6522 -4805.1826 -7254.1617 -10472.612 -2604.469 0 882000 -2604.4805 -2604.4805 -131.63594 713.84323 -1001.2587 -107.49239 -2604.4805 0 882100 -2604.4812 -2604.4812 -166.86046 -228.00635 -138.68758 -133.88744 -2604.4812 0 882200 -2604.4812 -2604.4812 -4.8855561 -13.655539 1.6868334 -2.6879631 -2604.4812 0 882300 -2604.4812 -2604.4812 1.4920179 -1.1889814 2.8642537 2.8007813 -2604.4812 0 882347 -2604.4812 -2604.4812 -0.23739771 -1.3760954 -0.46819973 1.132102 -2604.4812 0 Loop time of 1.06009 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.23775459 -2604.48117887 -2604.48117887 Force two-norm initial, final = 28.892 0.00154123 Force max component initial, final = 26.9438 0.000918952 Final line search alpha, max atom move = 1 0.000918952 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69743 | 0.69743 | 0.69743 | 0.0 | 65.79 Neigh | 0.22102 | 0.22102 | 0.22102 | 0.0 | 20.85 Comm | 0.046414 | 0.046414 | 0.046414 | 0.0 | 4.38 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.09449 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 192 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 : 882347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882347 -2606.1022 -2606.1022 -12293.093 -7988.7075 5190.073 -34080.644 -2606.1022 0 882400 -2606.2671 -2606.2671 1442.0837 -981.10224 3758.3092 1549.0443 -2606.2671 0 882500 -2606.2736 -2606.2736 22.320577 98.456958 -94.172458 62.67723 -2606.2736 0 882600 -2606.2736 -2606.2736 32.903076 -25.521322 1.3618474 122.8687 -2606.2736 0 882700 -2606.2736 -2606.2736 -7.6019789 -44.44678 25.382381 -3.7415371 -2606.2736 0 882800 -2606.2736 -2606.2736 2.2252413 5.5788804 -0.5197859 1.6166294 -2606.2736 0 882900 -2606.2736 -2606.2736 0.034392767 0.19248306 -0.29498857 0.20568381 -2606.2736 0 883000 -2606.2736 -2606.2736 -0.012270297 0.01066549 -0.020023854 -0.027452526 -2606.2736 0 883100 -2606.2736 -2606.2736 -0.004146813 -0.0023729293 -0.0031304921 -0.0069370177 -2606.2736 0 883200 -2606.2736 -2606.2736 5.9865225e-06 0.00010206932 4.0178328e-05 -0.00012428808 -2606.2736 0 883300 -2606.2736 -2606.2736 -1.3984982e-08 -1.7805497e-07 1.9869511e-08 1.1623051e-07 -2606.2736 0 883400 -2606.2736 -2606.2736 -9.3282864e-08 -1.3699098e-07 -7.1797918e-08 -7.1059697e-08 -2606.2736 0 883408 -2606.2736 -2606.2736 2.5164084e-08 2.3866831e-08 3.6490873e-08 1.5134549e-08 -2606.2736 0 Loop time of 2.07375 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.10218604 -2606.2736187 -2606.2736187 Force two-norm initial, final = 24.9643 4.80152e-11 Force max component initial, final = 22.7607 2.4356e-11 Final line search alpha, max atom move = 1 2.4356e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5201 | 1.5201 | 1.5201 | 0.0 | 73.30 Neigh | 0.25724 | 0.25724 | 0.25724 | 0.0 | 12.40 Comm | 0.085282 | 0.085282 | 0.085282 | 0.0 | 4.11 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.06 Other | | 0.2095 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 207 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 : 883408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883408 -2607.412 -2607.412 -8778.6237 -10566.17 7522.6389 -23292.34 -2607.412 0 883500 -2607.4912 -2607.4912 -545.56189 -2116.1264 571.29601 -91.855312 -2607.4912 0 883600 -2607.4916 -2607.4916 23.929008 28.891001 19.128505 23.767517 -2607.4916 0 883700 -2607.4916 -2607.4916 15.196479 27.314184 23.175246 -4.8999913 -2607.4916 0 883800 -2607.4916 -2607.4916 1.6163956 0.063447177 1.0090068 3.7767329 -2607.4916 0 883900 -2607.4916 -2607.4916 -0.23941092 -0.33664799 -0.31521951 -0.066365263 -2607.4916 0 884000 -2607.4916 -2607.4916 -0.19940907 -0.22495191 -0.10617688 -0.26709843 -2607.4916 0 884100 -2607.4916 -2607.4916 -0.32748902 -0.50012055 -0.62287466 0.14052817 -2607.4916 0 884200 -2607.4916 -2607.4916 0.019040057 -0.22433767 -0.022782271 0.30424011 -2607.4916 0 884300 -2607.4916 -2607.4916 0.00014792528 -0.00059520412 0.031600019 -0.030561039 -2607.4916 0 884336 -2607.4916 -2607.4916 0.058957425 -0.012099919 0.066633652 0.12233854 -2607.4916 0 Loop time of 1.78364 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.41198076 -2607.4916436 -2607.4916436 Force two-norm initial, final = 18.6484 9.55731e-05 Force max component initial, final = 15.5487 8.16735e-05 Final line search alpha, max atom move = 1 8.16735e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 74.35 Neigh | 0.2019 | 0.2019 | 0.2019 | 0.0 | 11.32 Comm | 0.072807 | 0.072807 | 0.072807 | 0.0 | 4.08 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.06 Other | | 0.1814 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 166 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 : 884336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884336 -2607.9823 -2607.9823 -3601.5156 -10952.793 9828.2504 -9680.0043 -2607.9823 0 884400 -2607.9972 -2607.9972 -260.68783 249.12553 -622.15379 -409.03521 -2607.9972 0 884500 -2607.9974 -2607.9974 59.097853 21.594739 95.651496 60.047324 -2607.9974 0 884600 -2607.9974 -2607.9974 1.9403191 2.2745038 1.6449963 1.9014571 -2607.9974 0 884700 -2607.9974 -2607.9974 -1.1231599 -1.5321286 -0.4921369 -1.3452143 -2607.9974 0 884800 -2607.9974 -2607.9974 1.8351301 1.9802924 1.9614752 1.5636228 -2607.9974 0 884900 -2607.9974 -2607.9974 0.00035382677 -0.0024087056 0.0023892873 0.0010808986 -2607.9974 0 884994 -2607.9974 -2607.9974 -4.2352138e-08 5.6647405e-06 -5.2402534e-06 -5.515435e-07 -2607.9974 0 Loop time of 1.27335 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.98226982 -2607.99744632 -2607.99744632 Force two-norm initial, final = 11.9905 5.47771e-09 Force max component initial, final = 7.30926 3.78076e-09 Final line search alpha, max atom move = 1 3.78076e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92131 | 0.92131 | 0.92131 | 0.0 | 72.35 Neigh | 0.17297 | 0.17297 | 0.17297 | 0.0 | 13.58 Comm | 0.052878 | 0.052878 | 0.052878 | 0.0 | 4.15 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.1253 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 144 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 : 884994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884994 -2607.8382 -2607.8382 1171.7242 -10919.877 11325.796 3109.2538 -2607.8382 0 885000 -2607.8411 -2607.8411 766.49709 542.62787 1140.061 616.80239 -2607.8411 0 885100 -2607.8415 -2607.8415 24.305926 152.54158 -12.039953 -67.58385 -2607.8415 0 885200 -2607.8415 -2607.8415 2.0949411 3.4544884 1.6770418 1.1532929 -2607.8415 0 885300 -2607.8415 -2607.8415 0.24322475 -0.59322224 -0.28579845 1.6086949 -2607.8415 0 885400 -2607.8415 -2607.8415 0.037142941 0.093637162 0.018427639 -0.00063597687 -2607.8415 0 885500 -2607.8415 -2607.8415 8.7841245e-05 -6.5345292e-05 -0.00014954346 0.00047841249 -2607.8415 0 885510 -2607.8415 -2607.8415 -0.00076607595 -0.00084140823 -0.00049883029 -0.00095798932 -2607.8415 0 Loop time of 0.966489 on 1 procs for 516 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 = -2607.83818815 -2607.8415193 -2607.8415193 Force two-norm initial, final = 10.7281 9.48558e-07 Force max component initial, final = 7.5573 6.39224e-07 Final line search alpha, max atom move = 1 6.39224e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72357 | 0.72357 | 0.72357 | 0.0 | 74.87 Neigh | 0.10498 | 0.10498 | 0.10498 | 0.0 | 10.86 Comm | 0.039342 | 0.039342 | 0.039342 | 0.0 | 4.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.09781 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885510 -2607.1988 -2607.1988 4744.6114 -9960.5782 11674.503 12519.91 -2607.1988 0 885600 -2607.2212 -2607.2212 11.214579 -135.00671 82.76173 85.888718 -2607.2212 0 885700 -2607.2212 -2607.2212 61.946406 30.289341 87.905256 67.644619 -2607.2212 0 885800 -2607.2212 -2607.2212 5.4739873 5.4043576 4.6224446 6.3951597 -2607.2212 0 885900 -2607.2212 -2607.2212 0.20719349 0.19748561 -1.8905119 2.3146067 -2607.2212 0 885983 -2607.2212 -2607.2212 -1.3150964 -1.0232018 -1.852937 -1.0691503 -2607.2212 0 Loop time of 0.928678 on 1 procs for 473 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 = -2607.19878948 -2607.2212311 -2607.2212311 Force two-norm initial, final = 13.5676 0.00160594 Force max component initial, final = 8.35439 0.00123636 Final line search alpha, max atom move = 1 0.00123636 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65414 | 0.65414 | 0.65414 | 0.0 | 70.44 Neigh | 0.14659 | 0.14659 | 0.14659 | 0.0 | 15.78 Comm | 0.039154 | 0.039154 | 0.039154 | 0.0 | 4.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.06 Other | | 0.08814 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 124 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 : 885983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885983 -2606.3313 -2606.3313 6908.1131 -8066.6392 11045.492 17745.487 -2606.3313 0 886000 -2606.3664 -2606.3664 -478.22916 -24.367481 2014.2459 -3424.5659 -2606.3664 0 886100 -2606.3723 -2606.3723 -173.40224 -64.87625 -66.713798 -388.61667 -2606.3723 0 886200 -2606.3724 -2606.3724 10.105795 -15.68611 37.378478 8.6250163 -2606.3724 0 886300 -2606.3724 -2606.3724 40.810302 14.387956 9.6473569 98.395593 -2606.3724 0 886400 -2606.3724 -2606.3724 -10.004795 -12.267595 -2.1478604 -15.598928 -2606.3724 0 886500 -2606.3724 -2606.3724 -3.7910131 2.9911168 -6.0539517 -8.3102045 -2606.3724 0 886600 -2606.3724 -2606.3724 -0.19167083 0.039631616 -0.89412805 0.27948394 -2606.3724 0 886700 -2606.3724 -2606.3724 -0.18916289 -0.14378863 -0.17126476 -0.25243528 -2606.3724 0 886800 -2606.3724 -2606.3724 -0.18651455 -0.11527943 -0.068250389 -0.37601384 -2606.3724 0 886900 -2606.3724 -2606.3724 -0.066626525 -0.083953361 -0.051474242 -0.064451972 -2606.3724 0 887000 -2606.3724 -2606.3724 -0.035111145 -0.043993141 -0.062815408 0.0014751136 -2606.3724 0 887100 -2606.3724 -2606.3724 -0.0028378125 -0.0022396241 0.0011016285 -0.0073754418 -2606.3724 0 887200 -2606.3724 -2606.3724 -3.013366e-06 -2.8027852e-06 -3.8885746e-06 -2.3487381e-06 -2606.3724 0 887243 -2606.3724 -2606.3724 3.65469e-06 1.0187351e-05 2.4823507e-06 -1.7056321e-06 -2606.3724 0 Loop time of 2.30985 on 1 procs for 1260 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 = -2606.33131076 -2606.37236522 -2606.37236522 Force two-norm initial, final = 15.5501 7.19916e-09 Force max component initial, final = 11.8431 6.80175e-09 Final line search alpha, max atom move = 1 6.80175e-09 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7702 | 1.7702 | 1.7702 | 0.0 | 76.64 Neigh | 0.20146 | 0.20146 | 0.20146 | 0.0 | 8.72 Comm | 0.093846 | 0.093846 | 0.093846 | 0.0 | 4.06 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.02 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.07 Other | | 0.2424 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 164 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 : 887243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887243 -2605.4423 -2605.4423 7470.9773 -6583.8415 9753.129 19243.645 -2605.4423 0 887300 -2605.4859 -2605.4859 199.59732 239.54728 25.558432 333.68625 -2605.4859 0 887400 -2605.4875 -2605.4875 -230.05337 -475.25044 7.1013354 -222.01101 -2605.4875 0 887500 -2605.4875 -2605.4875 2.538621 -16.848405 17.131724 7.3325439 -2605.4875 0 887600 -2605.4875 -2605.4875 -0.26544491 -0.10336156 1.5977955 -2.2907687 -2605.4875 0 887700 -2605.4875 -2605.4875 -0.42817399 -1.5766557 1.6794365 -1.3873028 -2605.4875 0 887800 -2605.4875 -2605.4875 0.31992435 0.26482707 0.66052064 0.034425336 -2605.4875 0 887900 -2605.4875 -2605.4875 -0.026778472 -0.063666361 0.40181304 -0.41848209 -2605.4875 0 888000 -2605.4875 -2605.4875 -0.009232849 0.0014626985 -0.015066201 -0.014095044 -2605.4875 0 888100 -2605.4875 -2605.4875 -0.0008084623 -0.0029806621 0.0028058176 -0.0022505424 -2605.4875 0 888200 -2605.4875 -2605.4875 -1.6335056e-06 6.6637104e-06 -4.4600714e-07 -1.111822e-05 -2605.4875 0 888292 -2605.4875 -2605.4875 -1.3797531e-07 -1.4574163e-07 -1.1698371e-07 -1.5120059e-07 -2605.4875 0 Loop time of 1.93608 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.44234001 -2605.48752279 -2605.48752279 Force two-norm initial, final = 15.7125 2.10688e-10 Force max component initial, final = 12.8457 1.00926e-10 Final line search alpha, max atom move = 1 1.00926e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 75.43 Neigh | 0.19398 | 0.19398 | 0.19398 | 0.0 | 10.02 Comm | 0.079384 | 0.079384 | 0.079384 | 0.0 | 4.10 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.06 Other | | 0.2008 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 164 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 : 888292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888292 -2604.655 -2604.655 6419.0902 -5256.8343 7710.0562 16804.049 -2604.655 0 888300 -2604.6801 -2604.6801 890.92089 1918.5737 -938.20115 1692.3901 -2604.6801 0 888400 -2604.6908 -2604.6908 346.68711 551.34116 53.511638 435.20852 -2604.6908 0 888500 -2604.691 -2604.691 -3.5117985 0.0012778531 -4.7447353 -5.791938 -2604.691 0 888600 -2604.691 -2604.691 6.5308053 6.6568554 11.020518 1.9150427 -2604.691 0 888700 -2604.691 -2604.691 8.6423883 10.800307 4.6020994 10.524759 -2604.691 0 888800 -2604.691 -2604.691 0.047071146 0.38117625 1.1912822 -1.4312451 -2604.691 0 888900 -2604.691 -2604.691 0.036607683 0.031080968 0.026050993 0.052691089 -2604.691 0 889000 -2604.691 -2604.691 0.00028297495 -0.00038391994 0.00090061259 0.0003322322 -2604.691 0 889077 -2604.691 -2604.691 -1.6722741e-06 -2.0824001e-06 -2.4800798e-06 -4.5434236e-07 -2604.691 0 Loop time of 1.54882 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.65504574 -2604.69101919 -2604.69101919 Force two-norm initial, final = 13.4504 2.28821e-09 Force max component initial, final = 11.2199 1.65616e-09 Final line search alpha, max atom move = 1 1.65616e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1258 | 1.1258 | 1.1258 | 0.0 | 72.69 Neigh | 0.1975 | 0.1975 | 0.1975 | 0.0 | 12.75 Comm | 0.06629 | 0.06629 | 0.06629 | 0.0 | 4.28 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.158 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 162 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 : 889077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889077 -2604.0342 -2604.0342 5126.4461 -3758.2955 5726.439 13411.195 -2604.0342 0 889100 -2604.0546 -2604.0546 -62.73948 -309.02943 -109.2974 230.10839 -2604.0546 0 889200 -2604.0569 -2604.0569 -26.480455 -217.33746 77.722311 60.173787 -2604.0569 0 889300 -2604.057 -2604.057 -49.938273 -99.898967 -62.345886 12.430034 -2604.057 0 889400 -2604.057 -2604.057 9.1986521 -7.2076985 16.180514 18.62314 -2604.057 0 889500 -2604.057 -2604.057 -0.42279464 -0.29068773 -1.2138592 0.23616296 -2604.057 0 889600 -2604.057 -2604.057 0.32581009 0.12942158 0.034979598 0.8130291 -2604.057 0 889700 -2604.057 -2604.057 -0.15814363 -0.31530934 -0.16716943 0.008047877 -2604.057 0 889800 -2604.057 -2604.057 0.0099151134 -0.0045671786 0.034632522 -0.0003200028 -2604.057 0 889865 -2604.057 -2604.057 0.0038202746 0.06865584 -0.1089752 0.051780183 -2604.057 0 Loop time of 1.53781 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.03415525 -2604.0569667 -2604.0569667 Force two-norm initial, final = 10.5504 9.35742e-05 Force max component initial, final = 8.95638 7.27863e-05 Final line search alpha, max atom move = 1 7.27863e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 72.54 Neigh | 0.20232 | 0.20232 | 0.20232 | 0.0 | 13.16 Comm | 0.064219 | 0.064219 | 0.064219 | 0.0 | 4.18 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.07 Other | | 0.1544 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 162 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 : 889865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889865 -2603.6168 -2603.6168 3464.7181 -2303.9803 3640.499 9057.6357 -2603.6168 0 889900 -2603.6269 -2603.6269 -1244.5947 -2441.7605 -612.3834 -679.6403 -2603.6269 0 890000 -2603.6273 -2603.6273 -3.3284539 -3.7123696 6.1481088 -12.421101 -2603.6273 0 890100 -2603.6273 -2603.6273 2.0102536 11.719689 1.8426724 -7.5316 -2603.6273 0 890200 -2603.6273 -2603.6273 -0.030433326 -0.060950112 0.39034677 -0.42069664 -2603.6273 0 890300 -2603.6273 -2603.6273 0.015278032 0.060249191 -0.014832114 0.00041701893 -2603.6273 0 890400 -2603.6273 -2603.6273 -0.00026540999 0.00058394246 -0.0016328426 0.00025267014 -2603.6273 0 890500 -2603.6273 -2603.6273 -1.9377638e-05 9.8600284e-06 -4.8491482e-05 -1.9501459e-05 -2603.6273 0 890531 -2603.6273 -2603.6273 1.8159469e-06 6.1719053e-07 -1.1837634e-06 6.0144137e-06 -2603.6273 0 Loop time of 1.25864 on 1 procs for 666 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 = -2603.61677716 -2603.62730092 -2603.62730092 Force two-norm initial, final = 7.03619 5.0272e-09 Force max component initial, final = 6.04997 4.01721e-09 Final line search alpha, max atom move = 1 4.01721e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9278 | 0.9278 | 0.9278 | 0.0 | 73.71 Neigh | 0.15049 | 0.15049 | 0.15049 | 0.0 | 11.96 Comm | 0.051997 | 0.051997 | 0.051997 | 0.0 | 4.13 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.1274 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 122 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 : 890531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890531 -2603.4203 -2603.4203 1558.5143 -1229.3851 1654.6562 4250.2718 -2603.4203 0 890600 -2603.4226 -2603.4226 -37.639802 -55.258747 -96.350379 38.689722 -2603.4226 0 890700 -2603.4227 -2603.4227 2.4311685 -0.083825833 3.8565764 3.520755 -2603.4227 0 890800 -2603.4227 -2603.4227 -1.1404122 -2.4089168 -9.2221157 8.209796 -2603.4227 0 890848 -2603.4227 -2603.4227 -1.6824033 -3.9477744 0.83446599 -1.9339015 -2603.4227 0 Loop time of 0.662459 on 1 procs for 317 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.42025856 -2603.42265497 -2603.42265497 Force two-norm initial, final = 3.31734 0.00305263 Force max component initial, final = 2.83927 0.00263738 Final line search alpha, max atom move = 1 0.00263738 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43918 | 0.43918 | 0.43918 | 0.0 | 66.30 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 20.25 Comm | 0.028684 | 0.028684 | 0.028684 | 0.0 | 4.33 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.06 Other | | 0.05998 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890848 -2603.4508 -2603.4508 -255.02551 2.5324833 -219.27731 -548.3317 -2603.4508 0 890900 -2603.4508 -2603.4508 -19.376956 23.617762 -48.39694 -33.35169 -2603.4508 0 891000 -2603.4508 -2603.4508 -0.44064283 0.42342559 -0.69285448 -1.0524996 -2603.4508 0 891100 -2603.4508 -2603.4508 0.406458 -0.3480412 0.059595559 1.5078196 -2603.4508 0 891200 -2603.4508 -2603.4508 0.45204417 1.043985 0.090056558 0.22209092 -2603.4508 0 891300 -2603.4508 -2603.4508 0.0001824302 -0.00056942181 0.00067952129 0.00043719111 -2603.4508 0 891400 -2603.4508 -2603.4508 4.2021107e-06 6.1612686e-05 -4.6292139e-05 -2.7142144e-06 -2603.4508 0 891488 -2603.4508 -2603.4508 -4.2016332e-07 -1.2274121e-07 -8.9738996e-07 -2.4035878e-07 -2603.4508 0 Loop time of 1.13025 on 1 procs for 640 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 = -2603.45075885 -2603.45079268 -2603.45079268 Force two-norm initial, final = 0.410878 6.48598e-10 Force max component initial, final = 0.366316 5.99502e-10 Final line search alpha, max atom move = 1 5.99502e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8892 | 0.8892 | 0.8892 | 0.0 | 78.67 Neigh | 0.071922 | 0.071922 | 0.071922 | 0.0 | 6.36 Comm | 0.04528 | 0.04528 | 0.04528 | 0.0 | 4.01 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.07 Other | | 0.1229 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891488 -2603.7059 -2603.7059 -1949.1107 1336.3837 -2011.0298 -5172.6861 -2603.7059 0 891500 -2603.7089 -2603.7089 -258.46008 -560.92734 196.93926 -411.39216 -2603.7089 0 891600 -2603.7095 -2603.7095 66.892568 87.747096 74.70699 38.223618 -2603.7095 0 891700 -2603.7095 -2603.7095 0.38436026 12.904416 -14.187198 2.4358629 -2603.7095 0 891800 -2603.7095 -2603.7095 -0.1203093 -0.076796107 -0.75926344 0.47513165 -2603.7095 0 891859 -2603.7095 -2603.7095 0.12377106 0.13495891 0.031141344 0.20521294 -2603.7095 0 Loop time of 0.775499 on 1 procs for 371 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 = -2603.7059321 -2603.70949099 -2603.70949099 Force two-norm initial, final = 4.00353 0.000233249 Force max component initial, final = 3.45561 0.000137094 Final line search alpha, max atom move = 1 0.000137094 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50459 | 0.50459 | 0.50459 | 0.0 | 65.07 Neigh | 0.16668 | 0.16668 | 0.16668 | 0.0 | 21.49 Comm | 0.033889 | 0.033889 | 0.033889 | 0.0 | 4.37 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.05 Other | | 0.06981 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 142 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 : 891859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891859 -2604.1788 -2604.1788 -3714.35 2505.9216 -3892.9641 -9756.0076 -2604.1788 0 891900 -2604.1905 -2604.1905 -482.02054 -276.54429 -1200.8334 31.316038 -2604.1905 0 892000 -2604.1912 -2604.1912 -48.166419 -123.2202 -99.57361 78.294554 -2604.1912 0 892100 -2604.1913 -2604.1913 -15.104584 -16.759348 1.9025981 -30.457003 -2604.1913 0 892200 -2604.1913 -2604.1913 3.8799635 2.3742835 1.7487284 7.5168785 -2604.1913 0 892300 -2604.1913 -2604.1913 -0.64047003 -1.5185727 0.19233251 -0.59516986 -2604.1913 0 892400 -2604.1913 -2604.1913 0.009008609 -0.018406239 0.037849765 0.0075823008 -2604.1913 0 892500 -2604.1913 -2604.1913 8.545873e-06 4.4454621e-05 8.0281481e-05 -9.9098483e-05 -2604.1913 0 892600 -2604.1913 -2604.1913 3.0447067e-08 3.3265469e-06 1.712461e-06 -4.9476667e-06 -2604.1913 0 892650 -2604.1913 -2604.1913 -6.1674694e-08 -2.2971717e-08 -9.1429889e-08 -7.0622476e-08 -2604.1913 0 Loop time of 1.4926 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.17877191 -2604.19125977 -2604.19125977 Force two-norm initial, final = 7.55746 1.03123e-10 Force max component initial, final = 6.51706 6.1069e-11 Final line search alpha, max atom move = 1 6.1069e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 73.00 Neigh | 0.18924 | 0.18924 | 0.18924 | 0.0 | 12.68 Comm | 0.062366 | 0.062366 | 0.062366 | 0.0 | 4.18 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.06 Other | | 0.1503 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 162 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 : 892650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892650 -2604.8475 -2604.8475 -4937.6941 3936.4382 -5558.4268 -13191.094 -2604.8475 0 892700 -2604.8709 -2604.8709 142.17127 -323.24238 283.22066 466.53552 -2604.8709 0 892800 -2604.8717 -2604.8717 -98.935313 -138.42393 -236.04276 77.660748 -2604.8717 0 892900 -2604.8717 -2604.8717 -9.5450224 -43.154408 -12.487925 27.007265 -2604.8717 0 893000 -2604.8717 -2604.8717 -0.6668113 -0.27990582 -1.0772073 -0.6433208 -2604.8717 0 893026 -2604.8717 -2604.8717 -0.13303002 0.64733462 -0.65549193 -0.39093273 -2604.8717 0 Loop time of 0.829888 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.84752036 -2604.87173756 -2604.87173756 Force two-norm initial, final = 10.4018 0.000687874 Force max component initial, final = 8.81056 0.000437756 Final line search alpha, max atom move = 1 0.000437756 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53026 | 0.53026 | 0.53026 | 0.0 | 63.89 Neigh | 0.18671 | 0.18671 | 0.18671 | 0.0 | 22.50 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 4.49 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.07509 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893026 -2605.6662 -2605.6662 -6025.4352 5111.4006 -7258.5072 -15929.199 -2605.6662 0 893100 -2605.7015 -2605.7015 -4.7381931 -255.91374 159.91574 81.783416 -2605.7015 0 893200 -2605.7022 -2605.7022 -7.1868493 -140.43191 127.41614 -8.5447759 -2605.7022 0 893300 -2605.7022 -2605.7022 -9.3011005 -5.5561726 0.50937782 -22.856507 -2605.7022 0 893400 -2605.7022 -2605.7022 0.090058372 0.77176258 -1.1034084 0.60182091 -2605.7022 0 893500 -2605.7022 -2605.7022 -0.0078014247 -0.18100538 -0.57196979 0.72957089 -2605.7022 0 893600 -2605.7022 -2605.7022 0.039413781 0.025547219 0.059265004 0.03342912 -2605.7022 0 893700 -2605.7022 -2605.7022 -3.1453035e-06 -0.00034119168 0.00019493638 0.00013681939 -2605.7022 0 893800 -2605.7022 -2605.7022 -7.3285365e-08 7.0450251e-08 1.549335e-07 -4.4523985e-07 -2605.7022 0 893835 -2605.7022 -2605.7022 -2.2868711e-07 -6.0806344e-07 -2.2689227e-08 -5.5308656e-08 -2605.7022 0 Loop time of 1.62813 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.66620232 -2605.70218365 -2605.70218365 Force two-norm initial, final = 12.7599 5.64959e-10 Force max component initial, final = 10.6375 4.05934e-10 Final line search alpha, max atom move = 1 4.05934e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1618 | 1.1618 | 1.1618 | 0.0 | 71.36 Neigh | 0.2318 | 0.2318 | 0.2318 | 0.0 | 14.24 Comm | 0.069163 | 0.069163 | 0.069163 | 0.0 | 4.25 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1642 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 193 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 : 893835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893835 -2606.557 -2606.557 -6686.4674 6404.5029 -8852.7166 -17611.188 -2606.557 0 893900 -2606.5981 -2606.5981 137.35424 84.063416 109.14019 218.85913 -2606.5981 0 894000 -2606.5996 -2606.5996 4.8830282 -38.884154 55.022225 -1.4889868 -2606.5996 0 894100 -2606.5997 -2606.5997 -8.1192727 16.834057 -24.489526 -16.702349 -2606.5997 0 894200 -2606.5997 -2606.5997 1.6197543 -2.3096636 2.1332584 5.0356681 -2606.5997 0 894300 -2606.5997 -2606.5997 1.0458404 0.13615162 0.33599356 2.665376 -2606.5997 0 894400 -2606.5997 -2606.5997 0.0017596657 0.11340447 -0.092821341 -0.015304127 -2606.5997 0 894429 -2606.5997 -2606.5997 0.13118379 0.31497874 0.15443863 -0.075866014 -2606.5997 0 Loop time of 1.18888 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.55702356 -2606.59966114 -2606.59966114 Force two-norm initial, final = 14.4327 0.000242039 Force max component initial, final = 11.7583 0.000210216 Final line search alpha, max atom move = 1 0.000210216 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83987 | 0.83987 | 0.83987 | 0.0 | 70.64 Neigh | 0.17977 | 0.17977 | 0.17977 | 0.0 | 15.12 Comm | 0.050624 | 0.050624 | 0.050624 | 0.0 | 4.26 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1178 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62836 ave 62836 max 62836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62836 Ave neighs/atom = 541.69 Neighbor list builds = 145 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 : 894429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894429 -2607.3883 -2607.3883 -5944.633 7930.1999 -10203.203 -15560.895 -2607.3883 0 894500 -2607.4237 -2607.4237 -1.8662426 -857.40543 277.89014 573.91656 -2607.4237 0 894600 -2607.4242 -2607.4242 -148.68103 110.22704 -71.169243 -485.10087 -2607.4242 0 894700 -2607.4242 -2607.4242 33.146316 -20.16449 5.6348416 113.9686 -2607.4242 0 894800 -2607.4242 -2607.4242 0.18259445 0.19148121 -0.74008059 1.0963827 -2607.4242 0 894900 -2607.4242 -2607.4242 1.1928029 1.0186878 2.1182195 0.44150154 -2607.4242 0 895000 -2607.4242 -2607.4242 -0.0021720022 0.019827354 -0.014258409 -0.012084952 -2607.4242 0 895065 -2607.4242 -2607.4242 0.00076145249 0.00039243599 0.0018513804 4.0541124e-05 -2607.4242 0 Loop time of 1.27634 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.38834604 -2607.42422848 -2607.42422848 Force two-norm initial, final = 14.0185 1.58727e-06 Force max component initial, final = 10.387 1.23577e-06 Final line search alpha, max atom move = 1 1.23577e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86997 | 0.86997 | 0.86997 | 0.0 | 68.16 Neigh | 0.23076 | 0.23076 | 0.23076 | 0.0 | 18.08 Comm | 0.054974 | 0.054974 | 0.054974 | 0.0 | 4.31 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.1197 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 194 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 : 895065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895065 -2607.9562 -2607.9562 -3931.1354 9630.131 -11007.22 -10416.317 -2607.9562 0 895100 -2607.9721 -2607.9721 -221.63027 446.20273 -320.30252 -790.791 -2607.9721 0 895200 -2607.9734 -2607.9734 70.463136 25.333344 255.22239 -69.166325 -2607.9734 0 895300 -2607.9734 -2607.9734 3.4533454 4.4853068 4.3788369 1.4958924 -2607.9734 0 895400 -2607.9734 -2607.9734 2.8004889 3.8109825 1.8282421 2.7622423 -2607.9734 0 895500 -2607.9734 -2607.9734 -0.049735853 0.12799933 -0.11022883 -0.16697806 -2607.9734 0 895600 -2607.9734 -2607.9734 -0.022681204 -0.10031797 -0.010541233 0.042815592 -2607.9734 0 895700 -2607.9734 -2607.9734 -0.13758179 -0.15233461 -0.13493516 -0.1254756 -2607.9734 0 895734 -2607.9734 -2607.9734 -0.0021487748 0.023430001 -0.0039239713 -0.025952354 -2607.9734 0 Loop time of 1.27014 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.9561718 -2607.97338236 -2607.97338236 Force two-norm initial, final = 12.2495 3.23543e-05 Force max component initial, final = 7.34593 1.73207e-05 Final line search alpha, max atom move = 1 1.73207e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93433 | 0.93433 | 0.93433 | 0.0 | 73.56 Neigh | 0.15262 | 0.15262 | 0.15262 | 0.0 | 12.02 Comm | 0.052801 | 0.052801 | 0.052801 | 0.0 | 4.16 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.1295 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 134 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 : 895734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895734 -2608.0103 -2608.0103 -269.40194 10965.43 -11052.966 -720.66929 -2608.0103 0 895800 -2608.0124 -2608.0124 -30.544505 -57.978435 -26.88385 -6.7712297 -2608.0124 0 895900 -2608.0124 -2608.0124 3.8445961 4.1746467 3.2639775 4.095164 -2608.0124 0 896000 -2608.0124 -2608.0124 -0.71146463 -0.74953516 -1.2308375 -0.15402125 -2608.0124 0 896100 -2608.0124 -2608.0124 -0.035418164 -0.033995758 -0.033790732 -0.038468002 -2608.0124 0 896200 -2608.0124 -2608.0124 0.00090564309 0.00097432533 0.00090195691 0.00084064704 -2608.0124 0 896300 -2608.0124 -2608.0124 0.00015169212 0.00011127199 0.0001757241 0.00016808028 -2608.0124 0 896399 -2608.0124 -2608.0124 -6.2096777e-08 1.5432753e-06 -7.0393012e-08 -1.6591726e-06 -2608.0124 0 Loop time of 1.15887 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2608.01028048 -2608.01236698 -2608.01236698 Force two-norm initial, final = 10.402 1.57508e-09 Force max component initial, final = 7.37551 1.10715e-09 Final line search alpha, max atom move = 1 1.10715e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9259 | 0.9259 | 0.9259 | 0.0 | 79.90 Neigh | 0.054648 | 0.054648 | 0.054648 | 0.0 | 4.72 Comm | 0.046317 | 0.046317 | 0.046317 | 0.0 | 4.00 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.1311 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896399 -2607.339 -2607.339 4921.1713 11626.934 -10101.131 13237.711 -2607.339 0 896400 -2607.3419 -2607.3419 -4713.7028 -2675.5473 -6313.1125 -5152.4487 -2607.3419 0 896500 -2607.3638 -2607.3638 17.733691 -67.981389 83.467618 37.714843 -2607.3638 0 896600 -2607.3639 -2607.3639 -22.068499 11.256813 -67.06957 -10.392742 -2607.3639 0 896700 -2607.3639 -2607.3639 -3.5260849 -5.0176095 -2.6796567 -2.8809887 -2607.3639 0 896800 -2607.3639 -2607.3639 -1.3305813 3.4015802 -2.8918594 -4.5014649 -2607.3639 0 896887 -2607.3639 -2607.3639 -1.1379921 -0.67013762 -2.5044699 -0.23936873 -2607.3639 0 Loop time of 0.973895 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.33901052 -2607.36394297 -2607.36394297 Force two-norm initial, final = 13.9351 0.00191484 Force max component initial, final = 8.83329 0.00167189 Final line search alpha, max atom move = 1 0.00167189 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67695 | 0.67695 | 0.67695 | 0.0 | 69.51 Neigh | 0.15875 | 0.15875 | 0.15875 | 0.0 | 16.30 Comm | 0.042044 | 0.042044 | 0.042044 | 0.0 | 4.32 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.06 Other | | 0.09545 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 132 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 : 896887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896887 -2605.9072 -2605.9072 10700.184 11249.837 -8216.3243 29067.04 -2605.9072 0 896900 -2605.9933 -2605.9933 379.03674 -2189.2197 5062.4551 -1736.1252 -2605.9933 0 897000 -2606.0132 -2606.0132 55.723267 -34.65463 162.98688 38.837553 -2606.0132 0 897100 -2606.0134 -2606.0134 -50.745525 3.7336897 -37.737361 -118.2329 -2606.0134 0 897200 -2606.0134 -2606.0134 11.331853 24.606899 19.478192 -10.089531 -2606.0134 0 897300 -2606.0134 -2606.0134 -2.1029583 -3.1173346 -2.777615 -0.41392538 -2606.0134 0 897400 -2606.0134 -2606.0134 0.19094045 0.37923066 -1.470119 1.6637097 -2606.0134 0 897500 -2606.0134 -2606.0134 -0.024529263 0.51314963 -0.076420425 -0.510317 -2606.0134 0 897600 -2606.0134 -2606.0134 0.11401326 -0.17998862 -0.032287399 0.5543158 -2606.0134 0 897700 -2606.0134 -2606.0134 0.002330211 -0.016344254 0.020650714 0.0026841734 -2606.0134 0 897800 -2606.0134 -2606.0134 -0.033941579 -0.017725733 -0.041718369 -0.042380637 -2606.0134 0 897900 -2606.0134 -2606.0134 7.509626e-05 0.00020392945 -0.00022522415 0.00024658349 -2606.0134 0 897906 -2606.0134 -2606.0134 0.00029681639 -7.5267648e-05 0.0010534216 -8.7704766e-05 -2606.0134 0 Loop time of 1.9786 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.90722755 -2606.01341787 -2606.01341787 Force two-norm initial, final = 22.6502 8.45709e-07 Force max component initial, final = 19.3988 7.0341e-07 Final line search alpha, max atom move = 1 7.0341e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4316 | 1.4316 | 1.4316 | 0.0 | 72.35 Neigh | 0.25862 | 0.25862 | 0.25862 | 0.0 | 13.07 Comm | 0.083661 | 0.083661 | 0.083661 | 0.0 | 4.23 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.06 Other | | 0.2031 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 216 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 : 897906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897906 -2603.9102 -2603.9102 15413.613 9362.609 -6052.9794 42931.21 -2603.9102 0 898000 -2604.124 -2604.124 -1075.2746 25.039366 -2466.7128 -784.1505 -2604.124 0 898100 -2604.1266 -2604.1266 -177.97833 -225.01392 -221.94408 -86.976988 -2604.1266 0 898200 -2604.1266 -2604.1266 -0.14528566 -0.96548991 -1.5549839 2.0846168 -2604.1266 0 898300 -2604.1266 -2604.1266 1.8301864 0.49269116 6.3982551 -1.400387 -2604.1266 0 898400 -2604.1266 -2604.1266 -0.27620298 -0.26063267 -0.043173332 -0.52480295 -2604.1266 0 898500 -2604.1266 -2604.1266 -0.19417641 -0.0019358702 -0.26136915 -0.3192242 -2604.1266 0 898600 -2604.1266 -2604.1266 -0.022991223 -0.016861364 -0.04683519 -0.0052771143 -2604.1266 0 898700 -2604.1266 -2604.1266 1.0719637e-05 9.2046691e-06 4.0603453e-06 1.8893897e-05 -2604.1266 0 898780 -2604.1266 -2604.1266 1.2116978e-07 5.3632506e-07 2.1227732e-07 -3.8509305e-07 -2604.1266 0 Loop time of 1.75495 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.9102416 -2604.12664858 -2604.12664858 Force two-norm initial, final = 31.372 4.70613e-10 Force max component initial, final = 28.6609 3.58227e-10 Final line search alpha, max atom move = 1 3.58227e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 69.84 Neigh | 0.2806 | 0.2806 | 0.2806 | 0.0 | 15.99 Comm | 0.075058 | 0.075058 | 0.075058 | 0.0 | 4.28 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.06 Other | | 0.1724 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 226 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 : 898780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898780 -2601.6571 -2601.6571 18239.21 6800.8869 -4005.2869 51922.03 -2601.6571 0 898800 -2601.9231 -2601.9231 4389.1129 2310.4024 1296.5961 9560.3403 -2601.9231 0 898900 -2601.9551 -2601.9551 -91.348624 -369.13415 -358.33591 453.42419 -2601.9551 0 899000 -2601.9553 -2601.9553 2.0123974 -29.022688 32.307692 2.7521882 -2601.9553 0 899100 -2601.9554 -2601.9554 -42.594051 -49.081721 -38.833966 -39.866466 -2601.9554 0 899200 -2601.9554 -2601.9554 -2.577764 -5.6141838 3.0009704 -5.1200785 -2601.9554 0 899300 -2601.9554 -2601.9554 -1.0704362 -0.53092314 -1.1175689 -1.5628166 -2601.9554 0 899400 -2601.9554 -2601.9554 0.85459018 1.6282962 -0.29717018 1.2326445 -2601.9554 0 899500 -2601.9554 -2601.9554 0.13981789 0.12846915 0.26157831 0.029406225 -2601.9554 0 899600 -2601.9554 -2601.9554 -0.045310637 0.039350663 0.0087544279 -0.184037 -2601.9554 0 899700 -2601.9554 -2601.9554 0.00043545254 -0.084395717 0.020249065 0.06545301 -2601.9554 0 899800 -2601.9554 -2601.9554 0.008196701 0.014506638 0.018283241 -0.008199776 -2601.9554 0 899900 -2601.9554 -2601.9554 2.8330883e-05 -4.8939557e-05 9.8946123e-05 3.4986083e-05 -2601.9554 0 899952 -2601.9554 -2601.9554 1.9617986e-07 1.432043e-08 1.7505304e-08 5.5671385e-07 -2601.9554 0 Loop time of 2.17532 on 1 procs for 1172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.65710463 -2601.95536687 -2601.95536687 Force two-norm initial, final = 37.1881 5.33854e-10 Force max component initial, final = 34.6798 3.71797e-10 Final line search alpha, max atom move = 1 3.71797e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 73.02 Neigh | 0.27442 | 0.27442 | 0.27442 | 0.0 | 12.62 Comm | 0.091639 | 0.091639 | 0.091639 | 0.0 | 4.21 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.02 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.06 Other | | 0.2191 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 236 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 : 899952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899952 -2599.3986 -2599.3986 19271.645 4400.0667 -2394.3749 55809.243 -2599.3986 0 900000 -2599.7105 -2599.7105 2281.737 3661.323 290.02554 2893.8625 -2599.7105 0 900100 -2599.7286 -2599.7286 -252.33842 134.67429 -342.18637 -549.5032 -2599.7286 0 900200 -2599.7288 -2599.7288 40.448841 94.546511 21.958312 4.841699 -2599.7288 0 900300 -2599.7288 -2599.7288 30.577326 52.349667 64.535977 -25.153666 -2599.7288 0 900400 -2599.7288 -2599.7288 -2.7581776 -15.229986 -19.079377 26.03483 -2599.7288 0 900500 -2599.7288 -2599.7288 -0.58760525 -1.207346 0.46758878 -1.0230586 -2599.7288 0 900552 -2599.7288 -2599.7288 -0.3222239 -0.79692652 -0.010922024 -0.15882317 -2599.7288 0 Loop time of 1.30313 on 1 procs for 600 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 = -2599.39863242 -2599.72884484 -2599.72884484 Force two-norm initial, final = 39.6373 0.00056218 Force max component initial, final = 37.2978 0.000532995 Final line search alpha, max atom move = 1 0.000532995 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82157 | 0.82157 | 0.82157 | 0.0 | 63.05 Neigh | 0.308 | 0.308 | 0.308 | 0.0 | 23.64 Comm | 0.058348 | 0.058348 | 0.058348 | 0.0 | 4.48 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.1143 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 250 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 : 900552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900552 -2597.2899 -2597.2899 18282.037 1557.95 -1369.5169 54657.679 -2597.2899 0 900600 -2597.5913 -2597.5913 -3602.5546 180.30113 -5254.1434 -5733.8214 -2597.5913 0 900700 -2597.6017 -2597.6017 152.4165 719.88768 307.5506 -570.18879 -2597.6017 0 900800 -2597.6019 -2597.6019 -149.50943 -60.527635 -427.23568 39.235013 -2597.6019 0 900900 -2597.602 -2597.602 12.047386 43.898388 87.007808 -94.764039 -2597.602 0 901000 -2597.602 -2597.602 -60.018119 -149.58305 -25.706149 -4.7651604 -2597.602 0 901100 -2597.602 -2597.602 0.021150393 -0.32987941 0.23514438 0.15818621 -2597.602 0 901200 -2597.602 -2597.602 0.0073790255 0.010665148 0.0038433638 0.007628565 -2597.602 0 901262 -2597.602 -2597.602 1.8074731e-05 0.0001104884 0.00040091734 -0.00045718155 -2597.602 0 Loop time of 1.4947 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.28993216 -2597.60196782 -2597.60196782 Force two-norm initial, final = 38.6831 4.32246e-07 Force max component initial, final = 36.5516 3.05714e-07 Final line search alpha, max atom move = 1 3.05714e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99833 | 0.99833 | 0.99833 | 0.0 | 66.79 Neigh | 0.29024 | 0.29024 | 0.29024 | 0.0 | 19.42 Comm | 0.064887 | 0.064887 | 0.064887 | 0.0 | 4.34 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.1402 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 236 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 : 901262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901262 -2595.3904 -2595.3904 16855.945 17.063127 -697.73032 51248.503 -2595.3904 0 901300 -2595.6406 -2595.6406 -877.00476 2997.1771 -1619.5727 -4008.6187 -2595.6406 0 901400 -2595.661 -2595.661 7.2472969 22.253007 88.361053 -88.872169 -2595.661 0 901500 -2595.6612 -2595.6612 -20.309879 38.457624 -42.430492 -56.956769 -2595.6612 0 901600 -2595.6613 -2595.6613 -19.126124 62.18242 -159.74803 40.187239 -2595.6613 0 901700 -2595.6613 -2595.6613 1.4169557 6.2360958 -6.8820052 4.8967765 -2595.6613 0 901800 -2595.6613 -2595.6613 -0.24179627 0.019896053 -0.45414581 -0.29113906 -2595.6613 0 901900 -2595.6613 -2595.6613 0.056448259 0.027741481 -0.033468328 0.17507162 -2595.6613 0 901918 -2595.6613 -2595.6613 0.064437457 0.043856513 0.17787724 -0.028421382 -2595.6613 0 Loop time of 1.31741 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.39040176 -2595.66126263 -2595.66126263 Force two-norm initial, final = 36.2047 0.000130543 Force max component initial, final = 34.2935 0.000119094 Final line search alpha, max atom move = 1 0.000119094 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88915 | 0.88915 | 0.88915 | 0.0 | 67.49 Neigh | 0.24628 | 0.24628 | 0.24628 | 0.0 | 18.69 Comm | 0.05764 | 0.05764 | 0.05764 | 0.0 | 4.38 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.1234 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 212 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 : 901918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901918 -2593.7266 -2593.7266 15101.983 -838.99974 -270.75644 46415.704 -2593.7266 0 902000 -2593.9466 -2593.9466 690.03014 -1488.0604 3042.6767 515.47412 -2593.9466 0 902100 -2593.9477 -2593.9477 -6.7893052 247.38057 -115.9027 -151.84578 -2593.9477 0 902200 -2593.9477 -2593.9477 14.022364 21.254508 34.61942 -13.806835 -2593.9477 0 902300 -2593.9478 -2593.9478 -0.41643659 9.634389 6.7996236 -17.683322 -2593.9478 0 902400 -2593.9478 -2593.9478 2.6212206 5.880196 -4.2174249 6.2008909 -2593.9478 0 902500 -2593.9478 -2593.9478 1.0431637 2.3433318 1.0474105 -0.26125108 -2593.9478 0 902600 -2593.9478 -2593.9478 0.28204198 -0.14787784 0.02725845 0.96674531 -2593.9478 0 902700 -2593.9478 -2593.9478 -0.027206408 -0.050546531 -0.062765319 0.031692627 -2593.9478 0 902800 -2593.9478 -2593.9478 2.4072541e-05 0.00081776602 -0.0001458529 -0.00059969549 -2593.9478 0 902900 -2593.9478 -2593.9478 1.3463355e-05 1.4207647e-05 1.0349431e-05 1.5832986e-05 -2593.9478 0 902984 -2593.9478 -2593.9478 -3.5360276e-06 -7.6397645e-06 -3.5596474e-06 5.9132901e-07 -2593.9478 0 Loop time of 2.07242 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.72664873 -2593.9477531 -2593.9477531 Force two-norm initial, final = 32.7492 5.79927e-09 Force max component initial, final = 31.0786 5.11873e-09 Final line search alpha, max atom move = 1 5.11873e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.494 | 1.494 | 1.494 | 0.0 | 72.09 Neigh | 0.27898 | 0.27898 | 0.27898 | 0.0 | 13.46 Comm | 0.087904 | 0.087904 | 0.087904 | 0.0 | 4.24 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.06 Other | | 0.21 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 239 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 : 902984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902984 -2593.9482 -2593.9482 -3.7188996 -0.8811185 1.3545136 -11.630094 -2593.9482 0 903000 -2593.9482 -2593.9482 -2.0236719 -5.1044441 -0.71838528 -0.24818632 -2593.9482 0 903100 -2593.9482 -2593.9482 -0.051406326 -0.080194215 0.014517014 -0.088541776 -2593.9482 0 903200 -2593.9482 -2593.9482 -0.0011475455 6.4874362e-05 -0.00081813549 -0.0026893754 -2593.9482 0 903300 -2593.9482 -2593.9482 -2.2294857e-05 -3.5949794e-05 -1.5486866e-05 -1.5447911e-05 -2593.9482 0 903302 -2593.9482 -2593.9482 -0.00016922917 -0.00011846817 7.7248809e-05 -0.00046646817 -2593.9482 0 Loop time of 0.518875 on 1 procs for 318 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 = -2593.94822708 -2593.94822709 -2593.94822709 Force two-norm initial, final = 0.00827015 3.28123e-07 Force max component initial, final = 0.00779166 3.12514e-07 Final line search alpha, max atom move = 1 3.12514e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43778 | 0.43778 | 0.43778 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 3.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.07 Other | | 0.06048 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903302 -2592.3022 -2592.3022 13070.412 -1446.5782 -76.462952 40734.277 -2592.3022 0 903400 -2592.4702 -2592.4702 17.109422 -139.54681 99.349349 91.525724 -2592.4702 0 903500 -2592.4723 -2592.4723 -27.250969 -71.415087 5.5969328 -15.934752 -2592.4723 0 903600 -2592.4723 -2592.4723 -6.2518078 -5.2642891 -5.9602534 -7.530881 -2592.4723 0 903700 -2592.4723 -2592.4723 -3.8084749 2.1577792 -8.8648053 -4.7183988 -2592.4723 0 903800 -2592.4723 -2592.4723 -1.5449399 -1.9279338 0.33078192 -3.037668 -2592.4723 0 903900 -2592.4723 -2592.4723 -0.20323338 -0.84446395 0.52253588 -0.28777206 -2592.4723 0 904000 -2592.4723 -2592.4723 0.085108269 0.11887283 0.12908853 0.0073634478 -2592.4723 0 904046 -2592.4723 -2592.4723 -0.00470552 0.017137581 0.01927642 -0.050530561 -2592.4723 0 Loop time of 1.5177 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.30219567 -2592.47229046 -2592.47229046 Force two-norm initial, final = 28.7217 3.81428e-05 Force max component initial, final = 27.2902 3.38531e-05 Final line search alpha, max atom move = 1 3.38531e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 69.36 Neigh | 0.24895 | 0.24895 | 0.24895 | 0.0 | 16.40 Comm | 0.066079 | 0.066079 | 0.066079 | 0.0 | 4.35 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.1489 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 211 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 : 904046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904046 -2591.1036 -2591.1036 10961.136 -1861.8258 126.49051 34618.742 -2591.1036 0 904100 -2591.2246 -2591.2246 236.40966 90.899138 595.54461 22.785245 -2591.2246 0 904200 -2591.228 -2591.228 -18.738234 -45.901568 4.7179724 -15.031106 -2591.228 0 904300 -2591.228 -2591.228 23.14567 3.9008176 2.390872 63.145319 -2591.228 0 904400 -2591.228 -2591.228 -12.633775 -1.9330504 -17.773934 -18.194341 -2591.228 0 904500 -2591.228 -2591.228 12.596008 19.622701 15.39971 2.765615 -2591.228 0 904600 -2591.228 -2591.228 0.12261539 0.24736038 0.072935616 0.047550176 -2591.228 0 904700 -2591.228 -2591.228 0.0019678677 0.0056886733 0.0020279986 -0.001813069 -2591.228 0 904800 -2591.228 -2591.228 -9.8703856e-08 -2.8673656e-08 5.7300005e-08 -3.2473792e-07 -2591.228 0 904900 -2591.228 -2591.228 -7.3750836e-08 6.7706432e-08 -1.4927905e-08 -2.7403104e-07 -2591.228 0 904922 -2591.228 -2591.228 -1.6199987e-08 2.5039384e-08 1.1702768e-07 -1.9066702e-07 -2591.228 0 Loop time of 1.66239 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.10362391 -2591.22801927 -2591.22801927 Force two-norm initial, final = 24.4173 1.55852e-10 Force max component initial, final = 23.205 1.27805e-10 Final line search alpha, max atom move = 1 1.27805e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 71.39 Neigh | 0.23943 | 0.23943 | 0.23943 | 0.0 | 14.40 Comm | 0.071102 | 0.071102 | 0.071102 | 0.0 | 4.28 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.06 Other | | 0.1638 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 200 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 : 904922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904922 -2590.1177 -2590.1177 8967.0193 -1870.3846 94.621695 28676.821 -2590.1177 0 905000 -2590.2029 -2590.2029 91.516887 500.77918 297.9294 -524.15792 -2590.2029 0 905100 -2590.204 -2590.204 11.594112 6.4135904 15.733724 12.635021 -2590.204 0 905200 -2590.204 -2590.204 -27.749489 -48.779322 -0.72044872 -33.748697 -2590.204 0 905300 -2590.204 -2590.204 -3.5821442 15.842797 6.678518 -33.267748 -2590.204 0 905400 -2590.204 -2590.204 -7.0839531 -0.15717559 -7.4273327 -13.667351 -2590.204 0 905500 -2590.204 -2590.204 -0.24962942 -0.29038133 -0.27450729 -0.18399962 -2590.204 0 905600 -2590.204 -2590.204 -0.053412 -0.13623456 0.17075403 -0.19475548 -2590.204 0 905601 -2590.204 -2590.204 0.064860781 0.18565697 -0.0084924732 0.017417848 -2590.204 0 Loop time of 1.3807 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.11774733 -2590.20402898 -2590.20402898 Force two-norm initial, final = 20.2268 0.000171604 Force max component initial, final = 19.2308 0.000124554 Final line search alpha, max atom move = 1 0.000124554 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93651 | 0.93651 | 0.93651 | 0.0 | 67.83 Neigh | 0.25114 | 0.25114 | 0.25114 | 0.0 | 18.19 Comm | 0.06013 | 0.06013 | 0.06013 | 0.0 | 4.36 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1319 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 214 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 : 905601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905601 -2589.3339 -2589.3339 6946.5056 -1985.4051 16.729837 22808.192 -2589.3339 0 905700 -2589.3892 -2589.3892 -195.32296 -162.9492 114.49358 -537.51325 -2589.3892 0 905800 -2589.3894 -2589.3894 -5.7778542 3.9938734 -13.571494 -7.7559418 -2589.3894 0 905900 -2589.3894 -2589.3894 -2.9997439 -4.3139986 7.4573868 -12.14262 -2589.3894 0 906000 -2589.3894 -2589.3894 0.050051107 0.55013484 -4.80516 4.4051785 -2589.3894 0 906100 -2589.3894 -2589.3894 -0.075789349 -0.091841188 -0.40075573 0.26522887 -2589.3894 0 906200 -2589.3894 -2589.3894 -0.00080235391 -0.0013559181 0.00060580287 -0.0016569465 -2589.3894 0 906218 -2589.3894 -2589.3894 -0.0001872206 -0.00059501071 -6.5103902e-05 9.8452823e-05 -2589.3894 0 Loop time of 1.20992 on 1 procs for 617 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 = -2589.33392118 -2589.38940649 -2589.38940649 Force two-norm initial, final = 16.1082 6.56321e-07 Force max component initial, final = 15.3011 3.99303e-07 Final line search alpha, max atom move = 1 3.99303e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8499 | 0.8499 | 0.8499 | 0.0 | 70.24 Neigh | 0.18719 | 0.18719 | 0.18719 | 0.0 | 15.47 Comm | 0.052694 | 0.052694 | 0.052694 | 0.0 | 4.36 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.1193 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 164 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 : 906218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906218 -2588.7395 -2588.7395 5350.4788 -1379.9139 79.570705 17351.78 -2588.7395 0 906300 -2588.7717 -2588.7717 440.23461 153.08432 630.44934 537.17017 -2588.7717 0 906400 -2588.772 -2588.772 -32.607282 78.077458 2.1817432 -178.08105 -2588.772 0 906500 -2588.772 -2588.772 -4.0728706 -20.552715 21.788326 -13.454223 -2588.772 0 906600 -2588.772 -2588.772 -1.7654237 -1.1307587 -5.2373699 1.0718576 -2588.772 0 906700 -2588.772 -2588.772 -0.050955617 -1.1183053 -0.29450914 1.2599476 -2588.772 0 906800 -2588.772 -2588.772 -0.59488181 -0.42638337 -0.67159126 -0.68667081 -2588.772 0 906840 -2588.772 -2588.772 -0.13421592 -0.42051403 -0.22784168 0.24570794 -2588.772 0 Loop time of 1.24078 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.73951167 -2588.77196528 -2588.77196528 Force two-norm initial, final = 12.2401 0.000476344 Force max component initial, final = 11.6442 0.000282265 Final line search alpha, max atom move = 1 0.000282265 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86999 | 0.86999 | 0.86999 | 0.0 | 70.12 Neigh | 0.19452 | 0.19452 | 0.19452 | 0.0 | 15.68 Comm | 0.052995 | 0.052995 | 0.052995 | 0.0 | 4.27 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.06 Other | | 0.1223 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 156 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 : 906840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906840 -2588.3267 -2588.3267 3564.3092 -1143.3334 91.970511 11744.29 -2588.3267 0 906900 -2588.3419 -2588.3419 -426.7104 -1015.423 38.580163 -303.28837 -2588.3419 0 907000 -2588.3423 -2588.3423 -26.828134 -13.040101 0.9624807 -68.406782 -2588.3423 0 907100 -2588.3423 -2588.3423 -23.418608 -9.9479408 -34.399957 -25.907927 -2588.3423 0 907200 -2588.3423 -2588.3423 1.509527 5.9182467 2.068959 -3.4586247 -2588.3423 0 907269 -2588.3423 -2588.3423 0.049825633 0.30632181 -0.18570234 0.028857435 -2588.3423 0 Loop time of 0.939071 on 1 procs for 429 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 = -2588.32668016 -2588.34231663 -2588.34231663 Force two-norm initial, final = 8.30981 0.000408113 Force max component initial, final = 7.88306 0.000205648 Final line search alpha, max atom move = 1 0.000205648 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59968 | 0.59968 | 0.59968 | 0.0 | 63.86 Neigh | 0.21211 | 0.21211 | 0.21211 | 0.0 | 22.59 Comm | 0.041621 | 0.041621 | 0.041621 | 0.0 | 4.43 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.06 Other | | 0.08501 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 166 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 : 907269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907269 -2588.0906 -2588.0906 2010.3687 -731.27452 27.728051 6734.6526 -2588.0906 0 907300 -2588.0953 -2588.0953 31.237854 -135.60436 601.06351 -371.74559 -2588.0953 0 907400 -2588.0957 -2588.0957 -14.886205 -31.075621 -37.449654 23.866661 -2588.0957 0 907500 -2588.0957 -2588.0957 -0.711758 -0.60401609 -0.011729105 -1.5195288 -2588.0957 0 907600 -2588.0957 -2588.0957 -0.34028463 -1.0888425 0.76679551 -0.69880688 -2588.0957 0 907700 -2588.0957 -2588.0957 -0.0084803375 0.051379309 0.066348741 -0.14316906 -2588.0957 0 907800 -2588.0957 -2588.0957 -0.0091574395 -0.007159426 -0.0044908255 -0.015822067 -2588.0957 0 907900 -2588.0957 -2588.0957 -1.7752872e-06 -6.5829664e-06 7.1466653e-06 -5.8895606e-06 -2588.0957 0 907970 -2588.0957 -2588.0957 -2.6587125e-06 -2.3629799e-06 1.7301932e-06 -7.3433507e-06 -2588.0957 0 Loop time of 1.28806 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.09056022 -2588.09574664 -2588.09574664 Force two-norm initial, final = 4.76828 5.39788e-09 Force max component initial, final = 4.52123 4.92988e-09 Final line search alpha, max atom move = 1 4.92988e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94713 | 0.94713 | 0.94713 | 0.0 | 73.53 Neigh | 0.15491 | 0.15491 | 0.15491 | 0.0 | 12.03 Comm | 0.054002 | 0.054002 | 0.054002 | 0.0 | 4.19 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.131 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907970 -2588.0253 -2588.0253 714.66058 100.92022 29.459763 2013.6018 -2588.0253 0 908000 -2588.0257 -2588.0257 81.196173 92.380668 57.200078 94.007771 -2588.0257 0 908100 -2588.0258 -2588.0258 -2.2222577 -5.1066206 -2.8491406 1.288988 -2588.0258 0 908200 -2588.0258 -2588.0258 -0.24321913 0.18691709 -1.4696508 0.55307629 -2588.0258 0 908201 -2588.0258 -2588.0258 1.0704759 -0.66303818 1.3685371 2.5059288 -2588.0258 0 Loop time of 0.510828 on 1 procs for 231 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 = -2588.02531149 -2588.02575275 -2588.02575275 Force two-norm initial, final = 1.41334 0.00204936 Force max component initial, final = 1.35194 0.00168249 Final line search alpha, max atom move = 1 0.00168249 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3291 | 0.3291 | 0.3291 | 0.0 | 64.43 Neigh | 0.1132 | 0.1132 | 0.1132 | 0.0 | 22.16 Comm | 0.022483 | 0.022483 | 0.022483 | 0.0 | 4.40 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.06 Other | | 0.04565 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908201 -2588.1307 -2588.1307 -1070.2741 117.47116 -309.61689 -3018.6767 -2588.1307 0 908300 -2588.1317 -2588.1317 -7.066768 -2.9787682 -6.2174527 -12.004083 -2588.1317 0 908400 -2588.1317 -2588.1317 -9.6845862 -26.870309 10.186537 -12.369987 -2588.1317 0 908500 -2588.1317 -2588.1317 0.86869801 0.53196111 0.82643308 1.2476998 -2588.1317 0 908600 -2588.1317 -2588.1317 0.048202044 0.064041761 -0.014105921 0.094670291 -2588.1317 0 908700 -2588.1317 -2588.1317 0.056886338 0.029174874 0.14472495 -0.0032408101 -2588.1317 0 908770 -2588.1317 -2588.1317 0.0057760552 0.00064642612 -0.009465004 0.026146743 -2588.1317 0 Loop time of 1.08578 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.1306809 -2588.13169514 -2588.13169514 Force two-norm initial, final = 2.12799 1.98953e-05 Force max component initial, final = 2.02681 1.75554e-05 Final line search alpha, max atom move = 1 1.75554e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8119 | 0.8119 | 0.8119 | 0.0 | 74.78 Neigh | 0.11533 | 0.11533 | 0.11533 | 0.0 | 10.62 Comm | 0.045022 | 0.045022 | 0.045022 | 0.0 | 4.15 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.06 Other | | 0.1127 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908770 -2588.408 -2588.408 -2293.6827 735.12111 -128.54654 -7487.6226 -2588.408 0 908800 -2588.4142 -2588.4142 -198.50305 305.08988 530.94192 -1431.541 -2588.4142 0 908900 -2588.4147 -2588.4147 54.523617 55.849959 43.923596 63.797296 -2588.4147 0 909000 -2588.4147 -2588.4147 24.284523 19.475252 15.567592 37.810725 -2588.4147 0 909100 -2588.4147 -2588.4147 -7.7008754 -7.0217651 2.7049454 -18.785806 -2588.4147 0 909200 -2588.4147 -2588.4147 -0.88288827 -1.0681647 -0.87906468 -0.70143542 -2588.4147 0 909300 -2588.4147 -2588.4147 -0.26541443 -0.28088316 -0.20442439 -0.31093573 -2588.4147 0 909345 -2588.4147 -2588.4147 -0.43255836 -0.5730342 -0.36625207 -0.35838882 -2588.4147 0 Loop time of 1.11893 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.40803305 -2588.41474868 -2588.41474868 Force two-norm initial, final = 5.29359 0.000532841 Force max component initial, final = 5.02712 0.000384683 Final line search alpha, max atom move = 1 0.000384683 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7833 | 0.7833 | 0.7833 | 0.0 | 70.00 Neigh | 0.18103 | 0.18103 | 0.18103 | 0.0 | 16.18 Comm | 0.047301 | 0.047301 | 0.047301 | 0.0 | 4.23 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.1065 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 150 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 : 909345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909345 -2588.8644 -2588.8644 -3761.4046 921.41868 -122.20576 -12083.427 -2588.8644 0 909400 -2588.8817 -2588.8817 88.682541 -370.43988 770.81291 -134.32541 -2588.8817 0 909500 -2588.8822 -2588.8822 3.0780762 -8.9330329 46.395551 -28.22829 -2588.8822 0 909600 -2588.8822 -2588.8822 3.9476866 -0.86327936 6.5668578 6.1394813 -2588.8822 0 909700 -2588.8822 -2588.8822 0.28703679 1.4045619 0.71494639 -1.2583979 -2588.8822 0 909800 -2588.8822 -2588.8822 -0.050118144 -0.22814619 -0.14847151 0.22626326 -2588.8822 0 909900 -2588.8822 -2588.8822 -0.0021130536 -0.018010108 0.018066579 -0.0063956316 -2588.8822 0 909921 -2588.8822 -2588.8822 0.0025796103 -0.0037811893 0.009140046 0.0023799742 -2588.8822 0 Loop time of 1.18943 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.864431 -2588.88218796 -2588.88218796 Force two-norm initial, final = 8.5264 6.8656e-06 Force max component initial, final = 8.11179 6.13485e-06 Final line search alpha, max atom move = 1 6.13485e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82988 | 0.82988 | 0.82988 | 0.0 | 69.77 Neigh | 0.19223 | 0.19223 | 0.19223 | 0.0 | 16.16 Comm | 0.050492 | 0.050492 | 0.050492 | 0.0 | 4.25 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.116 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909921 -2589.5047 -2589.5047 -5157.8411 1306.9044 -31.930688 -16748.497 -2589.5047 0 910000 -2589.5388 -2589.5388 502.98962 326.17471 761.14496 421.64919 -2589.5388 0 910100 -2589.5391 -2589.5391 -13.464344 -1.0029924 2.8957056 -42.285747 -2589.5391 0 910200 -2589.5391 -2589.5391 2.6010759 -4.7343532 7.9356143 4.6019665 -2589.5391 0 910300 -2589.5391 -2589.5391 -2.755343 -1.981511 -4.036257 -2.2482612 -2589.5391 0 910400 -2589.5391 -2589.5391 -0.13625571 -0.020409184 -0.221142 -0.16721596 -2589.5391 0 910500 -2589.5391 -2589.5391 -0.029782419 -0.029403109 -0.040605852 -0.019338295 -2589.5391 0 910600 -2589.5391 -2589.5391 -0.013682126 -0.021799999 -0.0017325097 -0.017513871 -2589.5391 0 910700 -2589.5391 -2589.5391 0.00012002558 0.0004260355 -7.1748337e-05 5.789587e-06 -2589.5391 0 910772 -2589.5391 -2589.5391 0.00034180547 0.00027005592 0.00044938782 0.00030597268 -2589.5391 0 Loop time of 1.63453 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.50474113 -2589.53906572 -2589.53906572 Force two-norm initial, final = 11.8109 4.08779e-07 Force max component initial, final = 11.2415 3.01557e-07 Final line search alpha, max atom move = 1 3.01557e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 74.76 Neigh | 0.17257 | 0.17257 | 0.17257 | 0.0 | 10.56 Comm | 0.067849 | 0.067849 | 0.067849 | 0.0 | 4.15 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.06 Other | | 0.1709 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 139 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 : 910772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910772 -2590.3383 -2590.3383 -6595.466 1501.4978 -40.577739 -21247.318 -2590.3383 0 910800 -2590.39 -2590.39 1069.1982 -57.937452 1158.8469 2106.6852 -2590.39 0 910900 -2590.3947 -2590.3947 81.731676 118.78084 117.71487 8.6993142 -2590.3947 0 911000 -2590.3947 -2590.3947 -29.588863 26.723414 -134.09744 18.607431 -2590.3947 0 911100 -2590.3947 -2590.3947 -7.9765939 -19.443221 7.8239117 -12.310473 -2590.3947 0 911200 -2590.3948 -2590.3948 9.2365166 9.6279954 5.1035984 12.977956 -2590.3948 0 911300 -2590.3948 -2590.3948 -0.28308996 -3.1309233 1.5245062 0.7571472 -2590.3948 0 911318 -2590.3948 -2590.3948 -0.18836183 -0.59510254 -0.15615773 0.18617477 -2590.3948 0 Loop time of 1.1965 on 1 procs for 546 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.33831475 -2590.39475268 -2590.39475268 Force two-norm initial, final = 14.9806 0.000600538 Force max component initial, final = 14.2574 0.000399186 Final line search alpha, max atom move = 1 0.000399186 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76119 | 0.76119 | 0.76119 | 0.0 | 63.62 Neigh | 0.27652 | 0.27652 | 0.27652 | 0.0 | 23.11 Comm | 0.052708 | 0.052708 | 0.052708 | 0.0 | 4.41 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.1053 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 223 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 : 911318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911318 -2591.3773 -2591.3773 -7956.138 1720.3729 19.890986 -25608.678 -2591.3773 0 911400 -2591.4599 -2591.4599 279.97773 686.02396 -335.87886 489.78808 -2591.4599 0 911500 -2591.4614 -2591.4614 -88.817192 146.59163 -260.07498 -152.96823 -2591.4614 0 911600 -2591.4614 -2591.4614 -51.529368 -90.179463 24.335519 -88.74416 -2591.4614 0 911700 -2591.4614 -2591.4614 3.2606324 10.521663 -4.0628763 3.3231108 -2591.4614 0 911800 -2591.4614 -2591.4614 0.048493841 0.23791055 -2.0483118 1.9558827 -2591.4614 0 911900 -2591.4614 -2591.4614 -0.19051416 2.3766644 -1.0132363 -1.9349706 -2591.4614 0 912000 -2591.4614 -2591.4614 -0.60718918 -0.33327595 -0.27301479 -1.2152768 -2591.4614 0 912100 -2591.4614 -2591.4614 -0.096782527 -0.1182345 0.18365447 -0.35576756 -2591.4614 0 912130 -2591.4614 -2591.4614 -0.0021924109 -0.02521579 -0.015510461 0.034149018 -2591.4614 0 Loop time of 1.64374 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.37725841 -2591.4613946 -2591.4613946 Force two-norm initial, final = 18.0628 5.89295e-05 Force max component initial, final = 17.1784 2.29073e-05 Final line search alpha, max atom move = 1 2.29073e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 71.70 Neigh | 0.22941 | 0.22941 | 0.22941 | 0.0 | 13.96 Comm | 0.06927 | 0.06927 | 0.06927 | 0.0 | 4.21 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.1653 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 191 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 : 912130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912130 -2592.6338 -2592.6338 -9516.0019 1533.5671 -78.172102 -30003.401 -2592.6338 0 912200 -2592.7481 -2592.7481 773.33276 1092.9135 -29.301476 1256.3863 -2592.7481 0 912300 -2592.7516 -2592.7516 53.135374 91.255814 -1.7461703 69.896477 -2592.7516 0 912400 -2592.7517 -2592.7517 -7.0871025 -20.488021 43.188327 -43.961614 -2592.7517 0 912500 -2592.7517 -2592.7517 -0.63026864 -0.81957264 -0.91105725 -0.16017605 -2592.7517 0 912600 -2592.7517 -2592.7517 5.1070323 4.4787029 4.512488 6.329906 -2592.7517 0 912700 -2592.7517 -2592.7517 0.10619937 0.33883933 -0.19158487 0.17134364 -2592.7517 0 912768 -2592.7517 -2592.7517 0.086396954 -0.03310636 0.1596173 0.13267992 -2592.7517 0 Loop time of 1.28074 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.63377263 -2592.75168201 -2592.75168201 Force two-norm initial, final = 21.1521 0.000151004 Force max component initial, final = 20.1185 0.000106986 Final line search alpha, max atom move = 1 0.000106986 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9094 | 0.9094 | 0.9094 | 0.0 | 71.01 Neigh | 0.19022 | 0.19022 | 0.19022 | 0.0 | 14.85 Comm | 0.053722 | 0.053722 | 0.053722 | 0.0 | 4.19 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.06 Other | | 0.1265 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 154 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 : 912768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912768 -2594.1177 -2594.1177 -11000.192 1140.3141 53.660862 -34194.55 -2594.1177 0 912800 -2594.2647 -2594.2647 -1527.5457 -622.96103 -2581.5412 -1378.1347 -2594.2647 0 912900 -2594.2742 -2594.2742 -184.398 -508.27842 -174.84567 129.93009 -2594.2742 0 913000 -2594.2743 -2594.2743 36.776101 101.74076 -86.034814 94.622354 -2594.2743 0 913100 -2594.2743 -2594.2743 4.8446471 5.0837236 0.97365088 8.4765667 -2594.2743 0 913200 -2594.2743 -2594.2743 8.6381974 -2.9032818 9.1041483 19.713726 -2594.2743 0 913300 -2594.2743 -2594.2743 -0.42611703 -0.52162984 -0.88109399 0.12437273 -2594.2743 0 913349 -2594.2743 -2594.2743 -0.073992815 0.06264038 -0.1077195 -0.17689933 -2594.2743 0 Loop time of 1.21969 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.11765297 -2594.27431643 -2594.27431643 Force two-norm initial, final = 24.1029 0.000148908 Force max component initial, final = 22.9183 0.000118565 Final line search alpha, max atom move = 1 0.000118565 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81469 | 0.81469 | 0.81469 | 0.0 | 66.79 Neigh | 0.23995 | 0.23995 | 0.23995 | 0.0 | 19.67 Comm | 0.052604 | 0.052604 | 0.052604 | 0.0 | 4.31 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.05 Other | | 0.1116 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 196 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 : 913349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913349 -2595.8335 -2595.8335 -12521.603 504.37749 246.77969 -38315.966 -2595.8335 0 913400 -2596.0256 -2596.0256 2016.536 6365.6859 582.25348 -898.33147 -2596.0256 0 913500 -2596.0324 -2596.0324 -4.317538 -64.050546 -43.520535 94.618467 -2596.0324 0 913600 -2596.0326 -2596.0326 4.6047086 50.368461 -26.590694 -9.9636413 -2596.0326 0 913700 -2596.0326 -2596.0326 -1.7082813 -1.667124 -0.027302384 -3.4304174 -2596.0326 0 913800 -2596.0326 -2596.0326 1.8663388 0.36230235 1.9962213 3.2404927 -2596.0326 0 913860 -2596.0326 -2596.0326 0.34899605 -0.18624458 0.56805463 0.66517811 -2596.0326 0 Loop time of 1.17953 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.83347346 -2596.03262665 -2596.03262665 Force two-norm initial, final = 26.9966 0.000912572 Force max component initial, final = 25.6671 0.0004456 Final line search alpha, max atom move = 1 0.0004456 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74299 | 0.74299 | 0.74299 | 0.0 | 62.99 Neigh | 0.27929 | 0.27929 | 0.27929 | 0.0 | 23.68 Comm | 0.052438 | 0.052438 | 0.052438 | 0.0 | 4.45 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.104 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 228 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 : 913860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913860 -2597.7721 -2597.7721 -13765.351 -541.7569 470.82768 -41225.125 -2597.7721 0 913900 -2598.0003 -2598.0003 -432.97986 -609.60688 -13.898271 -675.43442 -2598.0003 0 914000 -2598.0106 -2598.0106 -402.17514 -504.8212 -744.72905 43.024825 -2598.0106 0 914100 -2598.0108 -2598.0108 -34.156476 13.394317 -61.765249 -54.098496 -2598.0108 0 914200 -2598.0108 -2598.0108 -14.22682 14.362857 -6.3653262 -50.677991 -2598.0108 0 914300 -2598.0108 -2598.0108 -3.8226812 -14.548039 1.6974914 1.3825038 -2598.0108 0 914400 -2598.0108 -2598.0108 0.54546477 0.70677718 -0.47988389 1.409501 -2598.0108 0 914500 -2598.0108 -2598.0108 0.048395292 -0.12521869 0.28292929 -0.012524721 -2598.0108 0 914600 -2598.0108 -2598.0108 0.011118519 0.044262137 -0.02729685 0.016390272 -2598.0108 0 914700 -2598.0108 -2598.0108 5.7434879e-06 -1.2102847e-05 -5.5056407e-06 3.4838952e-05 -2598.0108 0 914781 -2598.0108 -2598.0108 -5.1482966e-08 -4.929015e-08 -5.2768305e-08 -5.2390443e-08 -2598.0108 0 Loop time of 1.79056 on 1 procs for 921 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 = -2597.77214664 -2598.01083966 -2598.01083966 Force two-norm initial, final = 29.0916 8.38396e-11 Force max component initial, final = 27.5998 3.5308e-11 Final line search alpha, max atom move = 1 3.5308e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 71.98 Neigh | 0.25111 | 0.25111 | 0.25111 | 0.0 | 14.02 Comm | 0.074317 | 0.074317 | 0.074317 | 0.0 | 4.15 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.06 Other | | 0.175 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 211 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 : 914781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914781 -2599.8929 -2599.8929 -14549.497 -1692.2121 1146.1301 -43102.408 -2599.8929 0 914800 -2600.1213 -2600.1213 1022.0731 5692.8506 5405.1371 -8031.7683 -2600.1213 0 914900 -2600.1601 -2600.1601 -65.938208 554.93567 -1009.805 257.05468 -2600.1601 0 915000 -2600.1608 -2600.1608 -31.827219 -78.930895 0.5536452 -17.104406 -2600.1608 0 915100 -2600.1608 -2600.1608 -63.803083 -119.10213 13.743925 -86.051047 -2600.1608 0 915200 -2600.1608 -2600.1608 -1.3152502 0.051025451 -1.0337986 -2.9629774 -2600.1608 0 915300 -2600.1608 -2600.1608 -0.17444636 -0.34267322 -0.35908471 0.17841885 -2600.1608 0 915400 -2600.1608 -2600.1608 0.090434679 0.2028693 0.017358713 0.051076023 -2600.1608 0 915500 -2600.1608 -2600.1608 -0.00043582895 -0.0096114142 0.018944754 -0.010640826 -2600.1608 0 915600 -2600.1608 -2600.1608 4.6764474e-05 8.7813417e-05 -0.00042309305 0.00047557305 -2600.1608 0 915627 -2600.1608 -2600.1608 -0.00024547903 -0.00012153017 -0.0003535571 -0.00026134981 -2600.1608 0 Loop time of 1.79694 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.89293471 -2600.16083166 -2600.16083166 Force two-norm initial, final = 30.4802 3.14384e-07 Force max component initial, final = 28.8386 2.36416e-07 Final line search alpha, max atom move = 1 2.36416e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 67.12 Neigh | 0.34533 | 0.34533 | 0.34533 | 0.0 | 19.22 Comm | 0.077732 | 0.077732 | 0.077732 | 0.0 | 4.33 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1666 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 289 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 : 915627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915627 -2602.1071 -2602.1071 -14842.186 -3463.2389 2053.172 -43116.491 -2602.1071 0 915700 -2602.3767 -2602.3767 -206.67582 -103.80345 -1243.969 727.74501 -2602.3767 0 915800 -2602.3821 -2602.3821 -38.98173 98.759261 -183.04735 -32.657107 -2602.3821 0 915900 -2602.3821 -2602.3821 7.5594855 8.4770315 16.522101 -2.3206757 -2602.3821 0 916000 -2602.3821 -2602.3821 -48.447012 -88.479361 -25.242946 -31.618728 -2602.3821 0 916100 -2602.3821 -2602.3821 -1.1130612 -0.5971372 -0.5257305 -2.2163159 -2602.3821 0 916200 -2602.3821 -2602.3821 -0.58125627 -0.98690043 -1.3156315 0.55876311 -2602.3821 0 916300 -2602.3821 -2602.3821 -0.34506725 0.024036623 -0.25632982 -0.80290855 -2602.3821 0 916400 -2602.3821 -2602.3821 0.047678675 0.035925814 0.055563878 0.051546332 -2602.3821 0 916500 -2602.3821 -2602.3821 0.0023016592 0.00056150811 0.0043133804 0.0020300892 -2602.3821 0 916600 -2602.3821 -2602.3821 5.3315085e-07 2.8286547e-06 2.2472744e-06 -3.4764765e-06 -2602.3821 0 916682 -2602.3821 -2602.3821 -1.2020343e-08 -4.9705287e-07 3.3566575e-07 1.253261e-07 -2602.3821 0 Loop time of 2.10171 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.10705238 -2602.38214388 -2602.38214388 Force two-norm initial, final = 30.6162 4.18174e-10 Force max component initial, final = 28.8296 3.32103e-10 Final line search alpha, max atom move = 1 3.32103e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5438 | 1.5438 | 1.5438 | 0.0 | 73.45 Neigh | 0.25437 | 0.25437 | 0.25437 | 0.0 | 12.10 Comm | 0.087066 | 0.087066 | 0.087066 | 0.0 | 4.14 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.06 Other | | 0.2149 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 205 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 : 916682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916682 -2604.2617 -2604.2617 -14150.669 -5615.1652 3425.2637 -40262.106 -2604.2617 0 916700 -2604.4652 -2604.4652 2020.9697 5988.2932 -5957.1224 6031.7382 -2604.4652 0 916800 -2604.503 -2604.503 -2042.0612 -1370.3507 -1870.9216 -2884.9112 -2604.503 0 916900 -2604.5044 -2604.5044 -96.980609 -68.393907 -122.91245 -99.635474 -2604.5044 0 917000 -2604.5045 -2604.5045 5.4861666 6.2876387 6.7590447 3.4118165 -2604.5045 0 917100 -2604.5045 -2604.5045 -32.401822 -11.561848 -33.057446 -52.586172 -2604.5045 0 917200 -2604.5045 -2604.5045 -0.17511735 1.4470077 -0.69341401 -1.2789457 -2604.5045 0 917300 -2604.5045 -2604.5045 0.43446092 0.55298454 0.4488817 0.3015165 -2604.5045 0 917400 -2604.5045 -2604.5045 -0.0028773494 -0.023813312 0.071361396 -0.056180132 -2604.5045 0 917402 -2604.5045 -2604.5045 0.018829598 0.018460234 0.018754456 0.019274105 -2604.5045 0 Loop time of 1.52625 on 1 procs for 720 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 = -2604.26170841 -2604.50447328 -2604.50447328 Force two-norm initial, final = 28.8542 2.31311e-05 Force max component initial, final = 26.904 1.28809e-05 Final line search alpha, max atom move = 1 1.28809e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 66.53 Neigh | 0.3055 | 0.3055 | 0.3055 | 0.0 | 20.02 Comm | 0.065824 | 0.065824 | 0.065824 | 0.0 | 4.31 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1385 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 256 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 : 917402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917402 -2606.1208 -2606.1208 -12256.28 -8012.1823 5215.1283 -33971.785 -2606.1208 0 917500 -2606.2902 -2606.2902 -1080.4507 -1843.0941 -558.27688 -839.98102 -2606.2902 0 917600 -2606.2911 -2606.2911 15.446771 24.862198 -74.400468 95.878582 -2606.2911 0 917700 -2606.2911 -2606.2911 -181.85453 -125.498 -217.54544 -202.52015 -2606.2911 0 917800 -2606.2911 -2606.2911 19.748361 33.384777 5.7694418 20.090865 -2606.2911 0 917900 -2606.2911 -2606.2911 0.068195653 0.093188483 0.13648449 -0.025086015 -2606.2911 0 918000 -2606.2911 -2606.2911 -0.0015840004 -0.02065898 0.0025933266 0.013313652 -2606.2911 0 918100 -2606.2911 -2606.2911 0.00015066323 0.00042459092 0.00093883155 -0.00091143276 -2606.2911 0 918135 -2606.2911 -2606.2911 0.00016666398 0.00019161125 0.00014000979 0.0001683709 -2606.2911 0 Loop time of 1.49899 on 1 procs for 733 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 = -2606.12075381 -2606.29109877 -2606.29109877 Force two-norm initial, final = 24.8956 2.13727e-07 Force max component initial, final = 22.6879 1.2791e-07 Final line search alpha, max atom move = 1 1.2791e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 68.31 Neigh | 0.26971 | 0.26971 | 0.26971 | 0.0 | 17.99 Comm | 0.064274 | 0.064274 | 0.064274 | 0.0 | 4.29 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.06 Other | | 0.1399 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 231 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 : 918135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918135 -2607.4222 -2607.4222 -8724.3358 -10583.885 7549.6251 -23138.747 -2607.4222 0 918200 -2607.499 -2607.499 -3359.8651 1024.459 -4331.8224 -6772.2319 -2607.499 0 918300 -2607.5008 -2607.5008 40.152451 -5.6286387 110.93201 15.153982 -2607.5008 0 918400 -2607.5008 -2607.5008 -5.3455248 -3.2277975 -2.4099602 -10.398817 -2607.5008 0 918500 -2607.5008 -2607.5008 -9.950116 -29.672689 -4.4409992 4.26334 -2607.5008 0 918600 -2607.5008 -2607.5008 0.67952125 3.2264989 -5.3113813 4.1234461 -2607.5008 0 918700 -2607.5008 -2607.5008 0.32009034 -1.9326883 2.5958268 0.29713254 -2607.5008 0 918770 -2607.5008 -2607.5008 -0.0053813307 0.0078426148 -0.017754666 -0.0062319412 -2607.5008 0 Loop time of 1.36443 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.42221209 -2607.50081826 -2607.50081826 Force two-norm initial, final = 18.5614 1.5221e-05 Force max component initial, final = 15.4461 1.18457e-05 Final line search alpha, max atom move = 1 1.18457e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90895 | 0.90895 | 0.90895 | 0.0 | 66.62 Neigh | 0.27039 | 0.27039 | 0.27039 | 0.0 | 19.82 Comm | 0.058673 | 0.058673 | 0.058673 | 0.0 | 4.30 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.1255 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 216 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 : 918770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918770 -2607.983 -2607.983 -3539.6403 -10957.111 9850.0385 -9511.8488 -2607.983 0 918800 -2607.9966 -2607.9966 90.558596 480.74731 600.83179 -809.90331 -2607.9966 0 918900 -2607.9977 -2607.9977 -54.627335 0.70620574 -227.96756 63.379348 -2607.9977 0 919000 -2607.9977 -2607.9977 -3.1053034 -4.0560756 -3.1069299 -2.1529047 -2607.9977 0 919100 -2607.9977 -2607.9977 -4.4066646 13.62109 -31.367834 4.5267507 -2607.9977 0 919200 -2607.9977 -2607.9977 -0.2890132 -1.143039 0.51381979 -0.23782033 -2607.9977 0 919254 -2607.9977 -2607.9977 -0.044498203 0.15338683 -0.081661554 -0.20521989 -2607.9977 0 Loop time of 1.05418 on 1 procs for 484 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 = -2607.983007 -2607.99772188 -2607.99772188 Force two-norm initial, final = 11.9321 0.000227726 Force max component initial, final = 7.31213 0.000136957 Final line search alpha, max atom move = 1 0.000136957 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68807 | 0.68807 | 0.68807 | 0.0 | 65.27 Neigh | 0.2244 | 0.2244 | 0.2244 | 0.0 | 21.29 Comm | 0.046217 | 0.046217 | 0.046217 | 0.0 | 4.38 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.09481 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 192 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 : 919254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919254 -2607.8312 -2607.8312 1225.0784 -10911.063 11335.099 3251.1995 -2607.8312 0 919300 -2607.8346 -2607.8346 41.304407 34.905332 86.233575 2.7743152 -2607.8346 0 919400 -2607.8346 -2607.8346 2.9285366 -6.6502658 1.2736917 14.162184 -2607.8346 0 919500 -2607.8346 -2607.8346 -3.3436446 3.3626892 -10.448443 -2.9451799 -2607.8346 0 919600 -2607.8346 -2607.8346 -1.0556435 -1.625854 -1.0244791 -0.51659737 -2607.8346 0 919700 -2607.8346 -2607.8346 0.040407228 0.024018184 0.061711275 0.035492224 -2607.8346 0 919800 -2607.8346 -2607.8346 0.00026733039 -5.0794119e-05 0.00050004107 0.00035274422 -2607.8346 0 919900 -2607.8346 -2607.8346 0.00033831625 0.00062768622 3.9359333e-07 0.00038686895 -2607.8346 0 920000 -2607.8346 -2607.8346 3.6667238e-06 5.9216468e-06 5.5629908e-06 -4.8446612e-07 -2607.8346 0 920095 -2607.8346 -2607.8346 -2.0492709e-07 -3.5082562e-07 -2.0158731e-07 -6.236835e-08 -2607.8346 0 Loop time of 1.46659 on 1 procs for 841 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 = -2607.83118964 -2607.8346421 -2607.8346421 Force two-norm initial, final = 10.7497 2.76809e-10 Force max component initial, final = 7.5635 2.34167e-10 Final line search alpha, max atom move = 1 2.34167e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1638 | 1.1638 | 1.1638 | 0.0 | 79.35 Neigh | 0.086567 | 0.086567 | 0.086567 | 0.0 | 5.90 Comm | 0.057949 | 0.057949 | 0.057949 | 0.0 | 3.95 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.07 Other | | 0.1571 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920095 -2607.1873 -2607.1873 4810.3038 -9869.5836 11685.567 12614.928 -2607.1873 0 920100 -2607.2009 -2607.2009 -6286.6013 -12311.139 7882.4288 -14431.094 -2607.2009 0 920200 -2607.21 -2607.21 -12.839658 6.1580632 -15.762769 -28.914267 -2607.21 0 920300 -2607.2101 -2607.2101 -12.171537 -9.3642256 24.19953 -51.349916 -2607.2101 0 920400 -2607.2101 -2607.2101 -10.668119 -17.980502 -6.8730508 -7.1508056 -2607.2101 0 920500 -2607.2101 -2607.2101 4.7421909 2.6807114 4.6508478 6.8950136 -2607.2101 0 920600 -2607.2101 -2607.2101 -0.0092537493 -0.051486022 0.48924114 -0.46551637 -2607.2101 0 920700 -2607.2101 -2607.2101 -0.034007586 -0.0038143598 -0.036229831 -0.061978566 -2607.2101 0 920800 -2607.2101 -2607.2101 -2.5566307e-05 -4.7073534e-05 -1.3446067e-05 -1.6179322e-05 -2607.2101 0 920862 -2607.2101 -2607.2101 9.0079525e-06 6.1888925e-06 1.4319797e-05 6.5151679e-06 -2607.2101 0 Loop time of 1.51697 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.18733048 -2607.21006038 -2607.21006038 Force two-norm initial, final = 13.5867 1.14498e-08 Force max component initial, final = 8.41781 9.55481e-09 Final line search alpha, max atom move = 1 9.55481e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 72.49 Neigh | 0.20102 | 0.20102 | 0.20102 | 0.0 | 13.25 Comm | 0.062856 | 0.062856 | 0.062856 | 0.0 | 4.14 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1523 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 164 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 : 920862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920862 -2606.3184 -2606.3184 6923.028 -8045.5139 11031.205 17783.393 -2606.3184 0 920900 -2606.357 -2606.357 -220.85514 738.17765 -873.74527 -526.99779 -2606.357 0 921000 -2606.3596 -2606.3596 -65.652879 -282.15239 136.29065 -51.0969 -2606.3596 0 921100 -2606.3596 -2606.3596 -106.53681 -41.683107 -90.639688 -187.28765 -2606.3596 0 921200 -2606.3596 -2606.3596 -6.8386579 -12.095971 -30.24705 21.827047 -2606.3596 0 921300 -2606.3596 -2606.3596 1.046574 0.91251928 1.1439696 1.083233 -2606.3596 0 921400 -2606.3596 -2606.3596 0.050980582 0.15465408 -0.16470935 0.16299701 -2606.3596 0 921500 -2606.3596 -2606.3596 0.0020630608 0.0013295001 0.0029572992 0.001902383 -2606.3596 0 921600 -2606.3596 -2606.3596 -3.4124153e-05 -1.7457563e-05 -5.3240051e-05 -3.1674845e-05 -2606.3596 0 921603 -2606.3596 -2606.3596 -8.8634584e-05 -6.1922429e-05 -8.2863362e-05 -0.00012111796 -2606.3596 0 Loop time of 1.51338 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.31841463 -2606.35964298 -2606.35964298 Force two-norm initial, final = 15.5624 1.06477e-07 Force max component initial, final = 11.8684 8.08286e-08 Final line search alpha, max atom move = 1 8.08286e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 70.95 Neigh | 0.22373 | 0.22373 | 0.22373 | 0.0 | 14.78 Comm | 0.064034 | 0.064034 | 0.064034 | 0.0 | 4.23 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.06 Other | | 0.1507 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 180 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 : 921603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921603 -2605.43 -2605.43 7468.9434 -6563.4533 9730.7612 19239.522 -2605.43 0 921700 -2605.4749 -2605.4749 0.48331402 154.18942 -205.339 52.599523 -2605.4749 0 921800 -2605.4751 -2605.4751 -38.018532 -36.620318 -42.038608 -35.396669 -2605.4751 0 921900 -2605.4752 -2605.4752 0.43817117 -8.1825912 7.88477 1.6123347 -2605.4752 0 922000 -2605.4752 -2605.4752 -3.8334328 1.4640159 -17.437234 4.4729194 -2605.4752 0 922071 -2605.4752 -2605.4752 0.23583217 -0.0094480208 0.42674925 0.29019527 -2605.4752 0 Loop time of 1.01062 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.43000425 -2605.47515624 -2605.47515624 Force two-norm initial, final = 15.6999 0.000372959 Force max component initial, final = 12.843 0.000284908 Final line search alpha, max atom move = 1 0.000284908 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66283 | 0.66283 | 0.66283 | 0.0 | 65.59 Neigh | 0.21062 | 0.21062 | 0.21062 | 0.0 | 20.84 Comm | 0.044228 | 0.044228 | 0.044228 | 0.0 | 4.38 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.06 Other | | 0.09227 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 172 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 : 922071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922071 -2604.6443 -2604.6443 6407.4549 -5237.7739 7685.9205 16774.218 -2604.6443 0 922100 -2604.6774 -2604.6774 -240.34391 -242.08005 -146.43746 -332.51423 -2604.6774 0 922200 -2604.6801 -2604.6801 -140.20199 -236.064 -159.08817 -25.453806 -2604.6801 0 922300 -2604.6802 -2604.6802 11.476243 21.871657 16.070956 -3.5138824 -2604.6802 0 922400 -2604.6802 -2604.6802 -2.0607946 -7.1048969 -7.2820901 8.2046031 -2604.6802 0 922498 -2604.6802 -2604.6802 0.15869426 0.0040157494 0.077785931 0.39428111 -2604.6802 0 Loop time of 0.950449 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.64432739 -2604.68016587 -2604.68016587 Force two-norm initial, final = 13.422 0.000276141 Force max component initial, final = 11.2 0.000263248 Final line search alpha, max atom move = 1 0.000263248 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60111 | 0.60111 | 0.60111 | 0.0 | 63.24 Neigh | 0.22197 | 0.22197 | 0.22197 | 0.0 | 23.35 Comm | 0.04249 | 0.04249 | 0.04249 | 0.0 | 4.47 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.05 Other | | 0.08425 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 180 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 : 922498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922498 -2604.0256 -2604.0256 5109.2057 -3740.7703 5701.8715 13366.516 -2604.0256 0 922500 -2604.0275 -2604.0275 364.25472 3148.6909 687.03504 -2742.9618 -2604.0275 0 922600 -2604.0482 -2604.0482 17.476999 36.231681 60.34952 -44.150204 -2604.0482 0 922700 -2604.0483 -2604.0483 0.094660443 2.6093179 -6.2153934 3.8900568 -2604.0483 0 922800 -2604.0483 -2604.0483 -1.5090094 -2.1472206 -0.38127698 -1.9985305 -2604.0483 0 922900 -2604.0483 -2604.0483 19.067788 -5.982692 34.666478 28.519578 -2604.0483 0 923000 -2604.0483 -2604.0483 -0.00076978267 -0.00060428341 -0.0010970719 -0.00060799267 -2604.0483 0 923100 -2604.0483 -2604.0483 -6.8466282e-07 5.5529678e-06 2.2504178e-06 -9.857374e-06 -2604.0483 0 923200 -2604.0483 -2604.0483 -4.8164797e-07 -5.5126993e-07 -2.7346862e-07 -6.2020537e-07 -2604.0483 0 923300 -2604.0483 -2604.0483 -1.5751738e-07 -1.0789439e-07 -1.8117977e-07 -1.8347798e-07 -2604.0483 0 923381 -2604.0483 -2604.0483 -1.2151921e-07 -6.7302697e-08 -2.0509681e-07 -9.2158106e-08 -2604.0483 0 Loop time of 1.62046 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.025625 -2604.04828216 -2604.04828216 Force two-norm initial, final = 10.5131 1.66407e-10 Force max component initial, final = 8.92657 1.36988e-10 Final line search alpha, max atom move = 1 1.36988e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 75.22 Neigh | 0.16666 | 0.16666 | 0.16666 | 0.0 | 10.28 Comm | 0.066457 | 0.066457 | 0.066457 | 0.0 | 4.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.06 Other | | 0.1671 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 144 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 : 923381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923381 -2603.6108 -2603.6108 3444.4605 -2288.2185 3616.8157 9004.7842 -2603.6108 0 923400 -2603.6198 -2603.6198 454.11145 1419.3825 -101.28727 44.239115 -2603.6198 0 923500 -2603.6211 -2603.6211 -85.221681 -73.447289 -81.439933 -100.77782 -2603.6211 0 923600 -2603.6212 -2603.6212 -10.292196 -13.262215 5.7910064 -23.40538 -2603.6212 0 923700 -2603.6212 -2603.6212 2.875151 1.1576846 6.2109226 1.2568459 -2603.6212 0 923800 -2603.6212 -2603.6212 0.10313461 -0.54051247 -0.068532805 0.91844911 -2603.6212 0 923900 -2603.6212 -2603.6212 0.038943672 -0.00288392 0.031912034 0.087802902 -2603.6212 0 924000 -2603.6212 -2603.6212 0.0010420649 0.0052696174 0.00084562999 -0.0029890525 -2603.6212 0 924100 -2603.6212 -2603.6212 6.5114136e-05 -0.00013169168 -0.00021406309 0.00054109718 -2603.6212 0 924200 -2603.6212 -2603.6212 1.5051895e-07 3.0592089e-07 7.6809684e-07 -6.2246086e-07 -2603.6212 0 924267 -2603.6212 -2603.6212 -5.3850498e-08 -1.4154366e-07 1.3248493e-07 -1.5249277e-07 -2603.6212 0 Loop time of 1.7275 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.61077222 -2603.62117388 -2603.62117388 Force two-norm initial, final = 6.99419 1.70527e-10 Force max component initial, final = 6.01469 1.01855e-10 Final line search alpha, max atom move = 1 1.01855e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 73.71 Neigh | 0.20318 | 0.20318 | 0.20318 | 0.0 | 11.76 Comm | 0.071126 | 0.071126 | 0.071126 | 0.0 | 4.12 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.06 Other | | 0.1785 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 164 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 : 924267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924267 -2603.4169 -2603.4169 1537.3628 -1214.4723 1632.0347 4194.5259 -2603.4169 0 924300 -2603.4191 -2603.4191 38.246005 100.25492 54.649579 -40.166479 -2603.4191 0 924400 -2603.4192 -2603.4192 7.1245258 12.390531 -1.4254798 10.408527 -2603.4192 0 924500 -2603.4192 -2603.4192 -1.3832015 -1.4186741 -5.0779157 2.3469854 -2603.4192 0 924600 -2603.4192 -2603.4192 -1.5015881 -3.5005495 0.71635084 -1.7205658 -2603.4192 0 924635 -2603.4192 -2603.4192 -0.14651297 0.015674982 -0.24593477 -0.20927914 -2603.4192 0 Loop time of 0.710678 on 1 procs for 368 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.41688184 -2603.41921663 -2603.41921663 Force two-norm initial, final = 3.27388 0.000392859 Force max component initial, final = 2.80203 0.000164297 Final line search alpha, max atom move = 1 0.000164297 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50537 | 0.50537 | 0.50537 | 0.0 | 71.11 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 14.84 Comm | 0.030059 | 0.030059 | 0.030059 | 0.0 | 4.23 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.06 Other | | 0.06921 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924635 -2603.45 -2603.45 -274.47205 20.727321 -241.87604 -602.26743 -2603.45 0 924700 -2603.4501 -2603.4501 -4.0958988 38.159404 -36.958101 -13.488999 -2603.4501 0 924800 -2603.4501 -2603.4501 -0.38697954 -0.79621801 -0.59845406 0.23373344 -2603.4501 0 924900 -2603.4501 -2603.4501 0.0046235351 -0.0022354127 -0.0045351281 0.020641146 -2603.4501 0 925000 -2603.4501 -2603.4501 -2.6010804e-05 -0.00015003288 -8.5674282e-05 0.00015767475 -2603.4501 0 925100 -2603.4501 -2603.4501 4.8321304e-07 9.1963753e-07 6.3153343e-07 -1.0153186e-07 -2603.4501 0 925123 -2603.4501 -2603.4501 -5.4586328e-08 1.9674083e-08 -1.4765375e-07 -3.5779322e-08 -2603.4501 0 Loop time of 0.86047 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.45003087 -2603.45007244 -2603.45007244 Force two-norm initial, final = 0.452292 1.29026e-10 Force max component initial, final = 0.402349 9.86402e-11 Final line search alpha, max atom move = 1 9.86402e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68077 | 0.68077 | 0.68077 | 0.0 | 79.12 Neigh | 0.051186 | 0.051186 | 0.051186 | 0.0 | 5.95 Comm | 0.034365 | 0.034365 | 0.034365 | 0.0 | 3.99 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.09345 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925123 -2603.7078 -2603.7078 -1969.0455 1350.2548 -2031.5624 -5225.8288 -2603.7078 0 925200 -2603.7114 -2603.7114 168.59379 313.90599 -125.53804 317.41341 -2603.7114 0 925300 -2603.7114 -2603.7114 -14.943521 -28.440813 -33.752055 17.362306 -2603.7114 0 925400 -2603.7114 -2603.7114 -0.24688784 0.35417244 -3.3280745 2.2332385 -2603.7114 0 925500 -2603.7114 -2603.7114 -1.5990082 -0.68067327 -1.6598027 -2.4565487 -2603.7114 0 925600 -2603.7114 -2603.7114 -0.0097501599 0.1330736 -0.03221681 -0.13010727 -2603.7114 0 925700 -2603.7114 -2603.7114 0.014589224 0.013453473 0.010437643 0.019876556 -2603.7114 0 925800 -2603.7114 -2603.7114 -0.0076709419 -0.017918266 -0.0089918171 0.0038972568 -2603.7114 0 925900 -2603.7114 -2603.7114 -1.4873403e-05 -2.8920794e-05 -4.0917405e-06 -1.1607675e-05 -2603.7114 0 925950 -2603.7114 -2603.7114 2.2805373e-07 -2.134004e-07 1.5197053e-07 7.4559105e-07 -2603.7114 0 Loop time of 1.5377 on 1 procs for 827 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 = -2603.70778797 -2603.71142127 -2603.71142127 Force two-norm initial, final = 4.04467 5.334e-10 Force max component initial, final = 3.49112 4.98098e-10 Final line search alpha, max atom move = 1 4.98098e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 74.94 Neigh | 0.16211 | 0.16211 | 0.16211 | 0.0 | 10.54 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 4.11 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1589 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 140 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 : 925950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925950 -2604.1831 -2604.1831 -3732.5402 2519.5036 -3912.7442 -9804.3801 -2604.1831 0 926000 -2604.1953 -2604.1953 -110.37986 -422.42566 7.1106633 84.175425 -2604.1953 0 926100 -2604.1957 -2604.1957 8.8499379 13.079699 -1.7295557 15.199671 -2604.1957 0 926200 -2604.1957 -2604.1957 -1.49705 3.5359534 -8.6370456 0.60994203 -2604.1957 0 926300 -2604.1957 -2604.1957 2.573388 3.2831004 3.355774 1.0812896 -2604.1957 0 926400 -2604.1957 -2604.1957 0.019013845 0.31898677 0.37556249 -0.63750772 -2604.1957 0 926500 -2604.1957 -2604.1957 -0.1619313 -0.38489803 -0.60424173 0.50334587 -2604.1957 0 926600 -2604.1957 -2604.1957 -0.19101861 -0.31155457 -0.48935581 0.22785456 -2604.1957 0 926700 -2604.1957 -2604.1957 0.076152147 0.10542774 -0.26245736 0.38548605 -2604.1957 0 926800 -2604.1957 -2604.1957 0.00048902283 -0.00066198247 0.00058034737 0.0015487036 -2604.1957 0 926900 -2604.1957 -2604.1957 8.7936622e-05 8.5559996e-05 0.00012868176 4.9568111e-05 -2604.1957 0 926912 -2604.1957 -2604.1957 6.2842499e-05 7.839461e-05 -0.00022691512 0.000337048 -2604.1957 0 Loop time of 1.70367 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.18308379 -2604.1957003 -2604.1957003 Force two-norm initial, final = 7.59531 2.79308e-07 Force max component initial, final = 6.54937 2.25154e-07 Final line search alpha, max atom move = 1 2.25154e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 75.60 Neigh | 0.17037 | 0.17037 | 0.17037 | 0.0 | 10.00 Comm | 0.069864 | 0.069864 | 0.069864 | 0.0 | 4.10 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.06 Other | | 0.1742 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 146 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 : 926912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926912 -2604.8539 -2604.8539 -4952.3385 3950.6268 -5577.2409 -13230.401 -2604.8539 0 927000 -2604.878 -2604.878 45.689497 3.9123985 489.92759 -356.7715 -2604.878 0 927100 -2604.8783 -2604.8783 -11.641938 5.9158016 3.4227612 -44.264377 -2604.8783 0 927200 -2604.8783 -2604.8783 1.6063147 1.1540766 2.6846002 0.98026738 -2604.8783 0 927300 -2604.8783 -2604.8783 -0.94689048 0.13131404 4.5461782 -7.5181636 -2604.8783 0 927381 -2604.8783 -2604.8783 0.2184179 0.11660891 0.074052997 0.46459178 -2604.8783 0 Loop time of 0.988216 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.85391427 -2604.87828095 -2604.87828095 Force two-norm initial, final = 10.4337 0.000342271 Force max component initial, final = 8.8368 0.000310319 Final line search alpha, max atom move = 1 0.000310319 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66743 | 0.66743 | 0.66743 | 0.0 | 67.54 Neigh | 0.18342 | 0.18342 | 0.18342 | 0.0 | 18.56 Comm | 0.042894 | 0.042894 | 0.042894 | 0.0 | 4.34 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.06 Other | | 0.09381 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 154 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 : 927381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927381 -2605.674 -2605.674 -6034.2324 5125.8724 -7275.2806 -15953.289 -2605.674 0 927400 -2605.7052 -2605.7052 494.2705 520.43297 476.9745 485.40403 -2605.7052 0 927500 -2605.7101 -2605.7101 100.24641 -9.8908068 -70.602749 381.23278 -2605.7101 0 927600 -2605.7101 -2605.7101 -35.614198 -0.043080621 -47.223139 -59.576373 -2605.7101 0 927700 -2605.7101 -2605.7101 -9.267186 -0.93287864 -9.3621481 -17.506531 -2605.7101 0 927800 -2605.7101 -2605.7101 0.16357286 -1.9295858 -2.6149951 5.0352995 -2605.7101 0 927900 -2605.7101 -2605.7101 -0.023866621 0.056047914 0.10141651 -0.22906429 -2605.7101 0 928000 -2605.7101 -2605.7101 -0.0015246114 0.0028696518 -0.0059226233 -0.0015208628 -2605.7101 0 928100 -2605.7101 -2605.7101 -2.8657813e-06 8.6323725e-06 1.0303769e-05 -2.7533486e-05 -2605.7101 0 928200 -2605.7101 -2605.7101 -7.7923419e-08 -2.6931686e-09 -4.965005e-08 -1.8142704e-07 -2605.7101 0 928201 -2605.7101 -2605.7101 1.1504415e-07 9.0408005e-08 9.602124e-08 1.5870321e-07 -2605.7101 0 Loop time of 1.52356 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.67400874 -2605.71010981 -2605.71010981 Force two-norm initial, final = 12.782 1.84478e-10 Force max component initial, final = 10.6536 1.05987e-10 Final line search alpha, max atom move = 1 1.05987e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 73.24 Neigh | 0.19033 | 0.19033 | 0.19033 | 0.0 | 12.49 Comm | 0.063595 | 0.063595 | 0.063595 | 0.0 | 4.17 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1525 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 162 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 : 928201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928201 -2606.5651 -2606.5651 -6687.0043 6420.4165 -8867.8403 -17613.589 -2606.5651 0 928300 -2606.6075 -2606.6075 291.93264 1419.4304 -370.44503 -173.18749 -2606.6075 0 928400 -2606.6078 -2606.6078 -18.08866 -6.4826597 -84.3451 36.561779 -2606.6078 0 928500 -2606.6078 -2606.6078 -16.884785 -53.643198 7.3462502 -4.3574075 -2606.6078 0 928600 -2606.6078 -2606.6078 2.4686691 -2.0751174 -0.30128756 9.7824124 -2606.6078 0 928700 -2606.6078 -2606.6078 1.5446218 0.84120865 2.8751549 0.91750185 -2606.6078 0 928800 -2606.6078 -2606.6078 0.23208745 0.39750134 -0.11357928 0.41234028 -2606.6078 0 928809 -2606.6078 -2606.6078 -0.41945052 -0.65209082 -0.38595098 -0.22030975 -2606.6078 0 Loop time of 1.23889 on 1 procs for 608 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 = -2606.56511825 -2606.60777583 -2606.60777583 Force two-norm initial, final = 14.4415 0.000748334 Force max component initial, final = 11.7599 0.000435203 Final line search alpha, max atom move = 1 0.000435203 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85256 | 0.85256 | 0.85256 | 0.0 | 68.82 Neigh | 0.21436 | 0.21436 | 0.21436 | 0.0 | 17.30 Comm | 0.053052 | 0.053052 | 0.053052 | 0.0 | 4.28 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.118 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62835 ave 62835 max 62835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62835 Ave neighs/atom = 541.681 Neighbor list builds = 179 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 : 928809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928809 -2607.3949 -2607.3949 -5932.5365 7945.6078 -10214.515 -15528.702 -2607.3949 0 928900 -2607.4302 -2607.4302 -203.78517 -153.96847 -361.93935 -95.447695 -2607.4302 0 929000 -2607.4306 -2607.4306 -278.98723 -239.00034 -281.63493 -316.32643 -2607.4306 0 929100 -2607.4306 -2607.4306 0.59949799 1.4077357 -5.2393475 5.6301058 -2607.4306 0 929200 -2607.4306 -2607.4306 -0.4419168 -0.30903306 -0.54990782 -0.46680951 -2607.4306 0 929300 -2607.4306 -2607.4306 0.012999171 0.017792311 -0.018517741 0.039722942 -2607.4306 0 929400 -2607.4306 -2607.4306 -0.0021651585 -0.0042057888 -0.0042838582 0.0019941713 -2607.4306 0 929500 -2607.4306 -2607.4306 -2.4375733e-05 -1.897331e-05 -2.5352628e-05 -2.8801261e-05 -2607.4306 0 929600 -2607.4306 -2607.4306 -1.0050799e-07 -4.9263029e-07 1.3569611e-07 5.5410219e-08 -2607.4306 0 929605 -2607.4306 -2607.4306 2.9992754e-07 6.245569e-07 -3.8307428e-07 6.5830001e-07 -2607.4306 0 Loop time of 1.53356 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.39485433 -2607.43059746 -2607.43059746 Force two-norm initial, final = 14.0081 7.03053e-10 Force max component initial, final = 10.3655 4.39443e-10 Final line search alpha, max atom move = 1 4.39443e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 72.36 Neigh | 0.2046 | 0.2046 | 0.2046 | 0.0 | 13.34 Comm | 0.064594 | 0.064594 | 0.064594 | 0.0 | 4.21 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.06 Other | | 0.1535 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 Neighbor list builds = 168 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 : 929605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929605 -2607.9585 -2607.9585 -3900.6679 9645.3841 -11010.52 -10336.868 -2607.9585 0 929700 -2607.9754 -2607.9754 -341.40629 -474.82494 -191.07838 -358.31555 -2607.9754 0 929800 -2607.9754 -2607.9754 -6.0808313 -4.589719 -13.45552 -0.19725438 -2607.9754 0 929900 -2607.9755 -2607.9755 -11.895365 -27.345845 -4.3566544 -3.9835951 -2607.9755 0 930000 -2607.9755 -2607.9755 -5.27462 -1.4455462 -3.0866059 -11.291708 -2607.9755 0 930100 -2607.9755 -2607.9755 0.12010037 -0.016027396 0.20673806 0.16959046 -2607.9755 0 930200 -2607.9755 -2607.9755 0.004272141 0.0073712776 0.0026529699 0.0027921755 -2607.9755 0 930275 -2607.9755 -2607.9755 -0.0011649333 -0.0041870351 0.0022055104 -0.0015132752 -2607.9755 0 Loop time of 1.32222 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.95847677 -2607.97545439 -2607.97545439 Force two-norm initial, final = 12.2222 3.34308e-06 Force max component initial, final = 7.34812 2.7932e-06 Final line search alpha, max atom move = 1 2.7932e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95733 | 0.95733 | 0.95733 | 0.0 | 72.40 Neigh | 0.17462 | 0.17462 | 0.17462 | 0.0 | 13.21 Comm | 0.055185 | 0.055185 | 0.055185 | 0.0 | 4.17 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.06 Other | | 0.1342 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 Neighbor list builds = 146 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 : 930275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930275 -2608.0056 -2608.0056 -219.60334 10975.499 -11045.712 -588.59726 -2608.0056 0 930300 -2608.0076 -2608.0076 -64.298842 -25.820816 -157.66767 -9.4080369 -2608.0076 0 930400 -2608.0076 -2608.0076 -6.2850746 -6.4463104 -5.1996712 -7.2092423 -2608.0076 0 930500 -2608.0076 -2608.0076 -3.8579037 -11.907596 6.9511497 -6.6172643 -2608.0076 0 930600 -2608.0076 -2608.0076 0.019379117 0.061414708 -0.098854477 0.095577119 -2608.0076 0 930683 -2608.0076 -2608.0076 -0.01926025 -0.02417246 -0.021457312 -0.012150976 -2608.0076 0 Loop time of 0.699179 on 1 procs for 408 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 = -2608.0055817 -2608.00764331 -2608.00764331 Force two-norm initial, final = 10.399 2.49745e-05 Force max component initial, final = 7.37067 1.61254e-05 Final line search alpha, max atom move = 1 1.61254e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55511 | 0.55511 | 0.55511 | 0.0 | 79.39 Neigh | 0.038065 | 0.038065 | 0.038065 | 0.0 | 5.44 Comm | 0.028279 | 0.028279 | 0.028279 | 0.0 | 4.04 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.06 Other | | 0.07716 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930683 -2607.3257 -2607.3257 4983.7771 11626.051 -10082.627 13407.908 -2607.3257 0 930700 -2607.3477 -2607.3477 715.47634 -65.046868 -331.90061 2543.3765 -2607.3477 0 930800 -2607.3512 -2607.3512 -389.77687 93.319615 -778.46293 -484.18731 -2607.3512 0 930900 -2607.3512 -2607.3512 8.5224547 6.4670307 0.0021556809 19.098178 -2607.3512 0 931000 -2607.3512 -2607.3512 -9.4566679 -10.955448 -9.6622243 -7.7523311 -2607.3512 0 931100 -2607.3512 -2607.3512 -0.78870457 -1.5314072 0.52829514 -1.3630017 -2607.3512 0 931200 -2607.3512 -2607.3512 0.029768314 0.0027909537 0.091827645 -0.0053136576 -2607.3512 0 931300 -2607.3512 -2607.3512 0.0007228059 -0.00081580552 0.0097568138 -0.0067725906 -2607.3512 0 931348 -2607.3512 -2607.3512 -0.00051231136 0.0032427254 -0.0041539732 -0.00062568627 -2607.3512 0 Loop time of 1.31616 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.32570675 -2607.35121746 -2607.35121746 Force two-norm initial, final = 14.0108 3.74542e-06 Force max component initial, final = 8.94687 2.77304e-06 Final line search alpha, max atom move = 1 2.77304e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91119 | 0.91119 | 0.91119 | 0.0 | 69.23 Neigh | 0.21963 | 0.21963 | 0.21963 | 0.0 | 16.69 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 4.28 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.06 Other | | 0.128 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 182 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 : 931348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931348 -2605.8863 -2605.8863 10761.373 11234.765 -8187.9658 29237.32 -2605.8863 0 931400 -2605.9888 -2605.9888 -929.22918 -1507.7187 -1159.8289 -120.13989 -2605.9888 0 931500 -2605.9936 -2605.9936 21.480876 137.26372 -76.776038 3.9549415 -2605.9936 0 931600 -2605.9936 -2605.9936 7.2279983 33.051456 -13.234551 1.8670901 -2605.9936 0 931700 -2605.9937 -2605.9937 0.20920275 0.11288705 0.032794744 0.48192645 -2605.9937 0 931800 -2605.9937 -2605.9937 -0.30322419 -0.45336147 -0.14382281 -0.31248829 -2605.9937 0 931900 -2605.9937 -2605.9937 -0.0021281571 0.011755986 0.0070331355 -0.025173593 -2605.9937 0 932000 -2605.9937 -2605.9937 -0.00019718563 -4.0549887e-05 -0.00030088965 -0.00025011736 -2605.9937 0 932022 -2605.9937 -2605.9937 -0.00019301644 -0.0019072291 0.0018861055 -0.00055792566 -2605.9937 0 Loop time of 1.29261 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.88631884 -2605.9936531 -2605.9936531 Force two-norm initial, final = 22.7526 1.8452e-06 Force max component initial, final = 19.5125 1.27314e-06 Final line search alpha, max atom move = 1 1.27314e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91467 | 0.91467 | 0.91467 | 0.0 | 70.76 Neigh | 0.19409 | 0.19409 | 0.19409 | 0.0 | 15.01 Comm | 0.055253 | 0.055253 | 0.055253 | 0.0 | 4.27 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.1276 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 165 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 : 932022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932022 -2603.8849 -2603.8849 15455.78 9334.6624 -6026.5295 43059.208 -2603.8849 0 932100 -2604.1002 -2604.1002 -975.91672 -2687.5823 -1100.3832 860.21533 -2604.1002 0 932200 -2604.1024 -2604.1024 -72.207191 -30.328782 -168.78494 -17.507852 -2604.1024 0 932300 -2604.1024 -2604.1024 -32.859494 1.9288023 21.395012 -121.9023 -2604.1024 0 932400 -2604.1024 -2604.1024 -5.8727239 -12.046864 -12.408334 6.8370268 -2604.1024 0 932500 -2604.1024 -2604.1024 -1.0399698 -1.1215145 -0.70843926 -1.2899555 -2604.1024 0 932600 -2604.1024 -2604.1024 -0.41426202 -1.3112418 -0.16552858 0.23398432 -2604.1024 0 932700 -2604.1024 -2604.1024 -0.32069579 -0.24922713 -0.45777729 -0.25508296 -2604.1024 0 932800 -2604.1024 -2604.1024 0.12826476 0.75505092 -0.3151415 -0.055115141 -2604.1024 0 932900 -2604.1024 -2604.1024 -0.00035089131 -0.0010365718 0.00056281101 -0.00057891314 -2604.1024 0 933000 -2604.1024 -2604.1024 -8.7491277e-05 -1.8028099e-05 6.0299077e-05 -0.00030474481 -2604.1024 0 933100 -2604.1024 -2604.1024 -8.1103329e-06 -7.1686344e-06 -7.4021096e-06 -9.7602547e-06 -2604.1024 0 933180 -2604.1024 -2604.1024 1.1076956e-07 1.1271867e-07 -2.5171689e-08 2.4476169e-07 -2604.1024 0 Loop time of 2.20769 on 1 procs for 1158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.8848637 -2604.10244096 -2604.10244096 Force two-norm initial, final = 31.4539 1.88558e-10 Force max component initial, final = 28.7464 1.63382e-10 Final line search alpha, max atom move = 1 1.63382e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.621 | 1.621 | 1.621 | 0.0 | 73.42 Neigh | 0.26696 | 0.26696 | 0.26696 | 0.0 | 12.09 Comm | 0.091689 | 0.091689 | 0.091689 | 0.0 | 4.15 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.06 Other | | 0.2264 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 220 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 : 933180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933180 -2601.6306 -2601.6306 18257.754 6768.3708 -3983.4771 51988.367 -2601.6306 0 933200 -2601.8972 -2601.8972 3482.6068 1878.9051 1658.6945 6910.2209 -2601.8972 0 933300 -2601.9287 -2601.9287 219.1743 194.79302 336.2971 126.43279 -2601.9287 0 933400 -2601.9295 -2601.9295 136.90477 262.38949 86.419399 61.90543 -2601.9295 0 933500 -2601.9295 -2601.9295 1.409267 7.3250321 -5.5073768 2.4101458 -2601.9295 0 933600 -2601.9295 -2601.9295 -1.3752028 0.74503067 -10.753022 5.8823828 -2601.9295 0 933700 -2601.9295 -2601.9295 -2.3066363 -2.3890847 -2.1924228 -2.3384013 -2601.9295 0 933722 -2601.9295 -2601.9295 -0.061122516 0.098731292 0.29538368 -0.57748252 -2601.9295 0 Loop time of 1.24988 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.63064351 -2601.92953141 -2601.92953141 Force two-norm initial, final = 37.2304 0.000559301 Force max component initial, final = 34.7243 0.000385669 Final line search alpha, max atom move = 1 0.000385669 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77258 | 0.77258 | 0.77258 | 0.0 | 61.81 Neigh | 0.30951 | 0.30951 | 0.30951 | 0.0 | 24.76 Comm | 0.057016 | 0.057016 | 0.057016 | 0.0 | 4.56 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.11 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 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 : 933722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933722 -2599.3733 -2599.3733 19270.227 4370.1869 -2378.4999 55818.994 -2599.3733 0 933800 -2599.7002 -2599.7002 -774.10231 -268.43093 -1384.8158 -669.06023 -2599.7002 0 933900 -2599.7035 -2599.7035 55.02042 190.93655 -403.6279 377.75261 -2599.7035 0 934000 -2599.7036 -2599.7036 -13.036874 66.657531 -88.077992 -17.69016 -2599.7036 0 934100 -2599.7036 -2599.7036 -19.178047 -55.936847 -44.394702 42.797406 -2599.7036 0 934200 -2599.7036 -2599.7036 2.3431291 7.230226 -1.5927456 1.391907 -2599.7036 0 934300 -2599.7036 -2599.7036 0.11547217 -0.013142006 0.031246223 0.3283123 -2599.7036 0 934400 -2599.7036 -2599.7036 -0.0087761429 -0.010434572 -0.020269954 0.0043760968 -2599.7036 0 934500 -2599.7036 -2599.7036 -3.0695339e-06 -3.1432111e-06 -2.7845036e-06 -3.280887e-06 -2599.7036 0 934600 -2599.7036 -2599.7036 -7.6899901e-08 7.0241948e-08 1.0241492e-07 -4.0335657e-07 -2599.7036 0 934689 -2599.7036 -2599.7036 -2.4997868e-07 1.7580482e-07 -7.0991841e-07 -2.1582246e-07 -2599.7036 0 Loop time of 1.86961 on 1 procs for 967 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 = -2599.37333727 -2599.70357597 -2599.70357597 Force two-norm initial, final = 39.6417 5.35466e-10 Force max component initial, final = 37.3046 4.7474e-10 Final line search alpha, max atom move = 1 4.7474e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3246 | 1.3246 | 1.3246 | 0.0 | 70.85 Neigh | 0.28063 | 0.28063 | 0.28063 | 0.0 | 15.01 Comm | 0.079551 | 0.079551 | 0.079551 | 0.0 | 4.25 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.06 Other | | 0.1835 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 248 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 : 934689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934689 -2597.2669 -2597.2669 18268.178 1535.2506 -1359.2587 54628.542 -2597.2669 0 934700 -2597.5201 -2597.5201 -2074.1613 -2003.8903 -1577.4904 -2641.1033 -2597.5201 0 934800 -2597.5778 -2597.5778 492.11622 524.50801 1222.7533 -270.91264 -2597.5778 0 934900 -2597.5785 -2597.5785 -58.198151 -54.855283 -147.53097 27.791804 -2597.5785 0 935000 -2597.5785 -2597.5785 -3.0131584 -18.543378 33.653505 -24.149602 -2597.5785 0 935100 -2597.5785 -2597.5785 -3.7636585 -2.9620817 -4.0878271 -4.2410666 -2597.5785 0 935200 -2597.5785 -2597.5785 -0.65594718 -0.13200794 -0.89616352 -0.93967008 -2597.5785 0 935300 -2597.5785 -2597.5785 -0.051630581 0.49076637 -0.27343621 -0.3722219 -2597.5785 0 935400 -2597.5785 -2597.5785 -0.0018179138 -0.0010739458 -0.00164949 -0.0027303056 -2597.5785 0 935500 -2597.5785 -2597.5785 -8.4766529e-06 -1.3062544e-05 -1.4045962e-05 1.6785478e-06 -2597.5785 0 935591 -2597.5785 -2597.5785 1.2880564e-06 2.2966521e-06 6.7531902e-07 8.9219812e-07 -2597.5785 0 Loop time of 1.77995 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.26690839 -2597.57854532 -2597.57854532 Force two-norm initial, final = 38.6614 1.71715e-09 Force max component initial, final = 36.5324 1.53702e-09 Final line search alpha, max atom move = 1 1.53702e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 70.91 Neigh | 0.26434 | 0.26434 | 0.26434 | 0.0 | 14.85 Comm | 0.075754 | 0.075754 | 0.075754 | 0.0 | 4.26 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.06 Other | | 0.1763 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 228 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 : 935591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935591 -2595.3701 -2595.3701 16834.996 0.69889552 -691.37397 51195.663 -2595.3701 0 935600 -2595.5865 -2595.5865 -6378.0071 -10586.89 -16955.665 8408.5333 -2595.5865 0 935700 -2595.639 -2595.639 119.22579 515.66144 -402.09358 244.10949 -2595.639 0 935800 -2595.6403 -2595.6403 21.750202 93.482155 -36.827051 8.5955021 -2595.6403 0 935900 -2595.6404 -2595.6404 -14.720574 -71.306107 -3.9046481 31.049033 -2595.6404 0 936000 -2595.6404 -2595.6404 1.387105 1.7398126 2.6433009 -0.2217985 -2595.6404 0 936100 -2595.6404 -2595.6404 -0.6416251 -2.4006097 -0.75336794 1.2291024 -2595.6404 0 936200 -2595.6404 -2595.6404 0.052050288 -0.33445077 0.32474944 0.1658522 -2595.6404 0 936300 -2595.6404 -2595.6404 -0.72816039 -1.0553612 -1.029183 -0.099936983 -2595.6404 0 936400 -2595.6404 -2595.6404 -0.0014147567 0.0027338628 -0.0050863713 -0.0018917617 -2595.6404 0 936500 -2595.6404 -2595.6404 -0.00073915292 0.007639399 0.0011689546 -0.011025812 -2595.6404 0 936514 -2595.6404 -2595.6404 -0.00068808821 -0.001113687 -0.0016018497 0.0006512721 -2595.6404 0 Loop time of 1.79894 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.37005856 -2595.64036818 -2595.64036818 Force two-norm initial, final = 36.1668 2.01908e-06 Force max component initial, final = 34.2584 1.07249e-06 Final line search alpha, max atom move = 1 1.07249e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 69.25 Neigh | 0.30385 | 0.30385 | 0.30385 | 0.0 | 16.89 Comm | 0.0775 | 0.0775 | 0.0775 | 0.0 | 4.31 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.06 Other | | 0.1705 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 264 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 : 936514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936514 -2593.7091 -2593.7091 15078.217 -849.19008 -267.18546 46351.026 -2593.7091 0 936600 -2593.9269 -2593.9269 -3260.2917 2351.8553 -6228.8086 -5903.9219 -2593.9269 0 936700 -2593.9296 -2593.9296 -14.911856 3.2379604 -40.46327 -7.5102585 -2593.9296 0 936800 -2593.9296 -2593.9296 7.3872388 6.9656697 7.4356814 7.7603654 -2593.9296 0 936900 -2593.9296 -2593.9296 28.640094 55.879629 2.5659469 27.474705 -2593.9296 0 937000 -2593.9296 -2593.9296 -1.1173956 -3.5758584 0.1345799 0.089091642 -2593.9296 0 937100 -2593.9296 -2593.9296 -0.21170377 -0.042387381 -0.40578336 -0.18694056 -2593.9296 0 937200 -2593.9296 -2593.9296 0.0022907923 0.0011058655 0.0056005424 0.00016596895 -2593.9296 0 937271 -2593.9296 -2593.9296 -2.8348777e-08 -3.5524301e-07 4.6634723e-07 -1.9615055e-07 -2593.9296 0 Loop time of 1.59549 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.70910565 -2593.92961871 -2593.92961871 Force two-norm initial, final = 32.7034 2.18143e-09 Force max component initial, final = 31.0355 4.76682e-10 Final line search alpha, max atom move = 1 4.76682e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0807 | 1.0807 | 1.0807 | 0.0 | 67.73 Neigh | 0.29034 | 0.29034 | 0.29034 | 0.0 | 18.20 Comm | 0.069346 | 0.069346 | 0.069346 | 0.0 | 4.35 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.06 Other | | 0.154 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 230 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 : 937271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937271 -2593.9948 -2593.9948 -513.64464 -121.36743 189.10858 -1608.6751 -2593.9948 0 937300 -2593.9951 -2593.9951 -11.132787 -3.1407089 -5.1190766 -25.138575 -2593.9951 0 937400 -2593.9951 -2593.9951 -7.6945039 -23.283356 6.8579314 -6.6580871 -2593.9951 0 937500 -2593.9951 -2593.9951 -1.5440767 3.3869536 3.5766755 -11.595859 -2593.9951 0 937577 -2593.9951 -2593.9951 1.1907293 0.18413392 2.1386357 1.2494184 -2593.9951 0 Loop time of 0.612905 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.99484094 -2593.99514825 -2593.99514825 Force two-norm initial, final = 1.14402 0.00167299 Force max component initial, final = 1.07775 0.00143277 Final line search alpha, max atom move = 1 0.00143277 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42577 | 0.42577 | 0.42577 | 0.0 | 69.47 Neigh | 0.10095 | 0.10095 | 0.10095 | 0.0 | 16.47 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 4.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.06 Other | | 0.05924 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937577 -2592.3521 -2592.3521 13041.614 -1467.2624 -36.962639 40629.068 -2592.3521 0 937600 -2592.5015 -2592.5015 289.67911 -959.72038 -45.691346 1874.449 -2592.5015 0 937700 -2592.5211 -2592.5211 394.40271 446.70252 -204.64678 941.15238 -2592.5211 0 937800 -2592.5214 -2592.5214 147.62664 92.127433 185.64346 165.10901 -2592.5214 0 937900 -2592.5214 -2592.5214 -4.8735834 -24.677621 -6.8330398 16.889911 -2592.5214 0 938000 -2592.5214 -2592.5214 -3.5044656 -13.576151 7.6856292 -4.6228752 -2592.5214 0 938100 -2592.5214 -2592.5214 -0.30170133 0.37641409 -0.98432257 -0.29719549 -2592.5214 0 938200 -2592.5214 -2592.5214 -0.11417724 -0.42660083 0.10830625 -0.024237125 -2592.5214 0 938213 -2592.5214 -2592.5214 -0.19281678 -0.51272694 -0.16888514 0.10316174 -2592.5214 0 Loop time of 1.31263 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.3521095 -2592.52143532 -2592.52143532 Force two-norm initial, final = 28.6485 0.0003832 Force max component initial, final = 27.2193 0.000343698 Final line search alpha, max atom move = 1 0.000343698 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89039 | 0.89039 | 0.89039 | 0.0 | 67.83 Neigh | 0.24024 | 0.24024 | 0.24024 | 0.0 | 18.30 Comm | 0.056492 | 0.056492 | 0.056492 | 0.0 | 4.30 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1246 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 195 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 : 938213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938213 -2591.1546 -2591.1546 10908.329 -1879.6266 72.206579 34532.406 -2591.1546 0 938300 -2591.2776 -2591.2776 -382.4863 -483.69049 920.05418 -1583.8226 -2591.2776 0 938400 -2591.2785 -2591.2785 -47.984412 -218.34228 64.878677 9.5103703 -2591.2785 0 938500 -2591.2785 -2591.2785 -3.8955108 2.1381455 -28.215559 14.390881 -2591.2785 0 938600 -2591.2785 -2591.2785 14.145127 46.15797 -29.166053 25.443464 -2591.2785 0 938700 -2591.2785 -2591.2785 -0.26765249 9.2261751 -0.38114208 -9.6479905 -2591.2785 0 938800 -2591.2785 -2591.2785 0.00074711497 -0.0079377518 -0.0009826384 0.011161735 -2591.2785 0 938900 -2591.2785 -2591.2785 0.0028620627 0.0030256197 0.002087619 0.0034729494 -2591.2785 0 938980 -2591.2785 -2591.2785 2.4260641e-08 -4.4059698e-07 -1.1164177e-08 5.2454308e-07 -2591.2785 0 Loop time of 1.58019 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.15464155 -2591.2784881 -2591.2784881 Force two-norm initial, final = 24.3576 1.98477e-09 Force max component initial, final = 23.1468 3.74158e-10 Final line search alpha, max atom move = 1 3.74158e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 67.31 Neigh | 0.30028 | 0.30028 | 0.30028 | 0.0 | 19.00 Comm | 0.068193 | 0.068193 | 0.068193 | 0.0 | 4.32 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.06 Other | | 0.147 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 250 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 : 938980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938980 -2590.17 -2590.17 8855.0381 -2039.1944 42.914628 28561.394 -2590.17 0 939000 -2590.245 -2590.245 -6099.1514 -2686.5401 -4939.8201 -10671.094 -2590.245 0 939100 -2590.2556 -2590.2556 -1096.4991 -1747.4906 -705.92262 -836.08411 -2590.2556 0 939200 -2590.2557 -2590.2557 9.3237772 32.922738 16.501095 -21.452501 -2590.2557 0 939300 -2590.2557 -2590.2557 1.7432595 59.639447 25.505577 -79.915245 -2590.2557 0 939400 -2590.2557 -2590.2557 -6.787815 -5.2577326 -7.1070709 -7.9986416 -2590.2557 0 939500 -2590.2557 -2590.2557 -0.38158198 -0.59450841 -0.67062468 0.12038716 -2590.2557 0 939600 -2590.2557 -2590.2557 -0.031430481 -0.06822296 -0.021299719 -0.0047687637 -2590.2557 0 939603 -2590.2557 -2590.2557 0.024876719 0.034614847 0.017366689 0.02264862 -2590.2557 0 Loop time of 1.32573 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 = -2590.16998476 -2590.25573522 -2590.25573522 Force two-norm initial, final = 20.1556 5.46135e-05 Force max component initial, final = 19.153 2.32221e-05 Final line search alpha, max atom move = 1 2.32221e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9092 | 0.9092 | 0.9092 | 0.0 | 68.58 Neigh | 0.22877 | 0.22877 | 0.22877 | 0.0 | 17.26 Comm | 0.056991 | 0.056991 | 0.056991 | 0.0 | 4.30 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.1298 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 188 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 : 939603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939603 -2589.3868 -2589.3868 7058.556 -1831.0466 195.82012 22810.894 -2589.3868 0 939700 -2589.4417 -2589.4417 422.81144 839.75996 171.05333 257.62103 -2589.4417 0 939800 -2589.4422 -2589.4422 20.413133 -9.3472402 35.425644 35.160994 -2589.4422 0 939900 -2589.4422 -2589.4422 20.526533 50.746586 -10.90744 21.740453 -2589.4422 0 940000 -2589.4422 -2589.4422 5.4532444 6.3551958 4.7811839 5.2233536 -2589.4422 0 940100 -2589.4422 -2589.4422 -0.52465632 0.66446777 -1.2831752 -0.9552615 -2589.4422 0 940200 -2589.4422 -2589.4422 -0.80863377 -1.4009293 -0.98867415 -0.03629781 -2589.4422 0 940300 -2589.4422 -2589.4422 -0.34593725 -0.57828438 -0.48599644 0.026469068 -2589.4422 0 940315 -2589.4422 -2589.4422 -0.18543137 -0.83554223 -1.1744795 1.4537277 -2589.4422 0 Loop time of 1.39228 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.38679494 -2589.44221721 -2589.44221721 Force two-norm initial, final = 16.1007 0.0013777 Force max component initial, final = 15.3025 0.000975228 Final line search alpha, max atom move = 1 0.000975228 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99598 | 0.99598 | 0.99598 | 0.0 | 71.54 Neigh | 0.19848 | 0.19848 | 0.19848 | 0.0 | 14.26 Comm | 0.058825 | 0.058825 | 0.058825 | 0.0 | 4.23 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.138 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 164 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 : 940315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940315 -2588.7937 -2588.7937 5367.2608 -1359.6577 156.94039 17304.5 -2588.7937 0 940400 -2588.8254 -2588.8254 -75.232746 277.74386 -557.26912 53.82703 -2588.8254 0 940500 -2588.826 -2588.826 -12.622963 -7.845187 -6.3795197 -23.644183 -2588.826 0 940600 -2588.826 -2588.826 8.6751194 3.2418911 16.214316 6.5691514 -2588.826 0 940700 -2588.826 -2588.826 -0.52680191 -0.28667969 0.30136931 -1.5950953 -2588.826 0 940800 -2588.826 -2588.826 -0.023681901 -0.026810288 -0.070856248 0.026620834 -2588.826 0 940900 -2588.826 -2588.826 -0.00031178073 -6.8003454e-05 -0.00047781831 -0.00038952043 -2588.826 0 941000 -2588.826 -2588.826 -2.215083e-05 -7.3224955e-06 -2.2669565e-05 -3.6460429e-05 -2588.826 0 941094 -2588.826 -2588.826 1.5897545e-07 -1.6385934e-06 1.4534936e-06 6.6202615e-07 -2588.826 0 Loop time of 1.5008 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.79369862 -2588.82598829 -2588.82598829 Force two-norm initial, final = 12.2065 1.5812e-09 Force max component initial, final = 11.6122 1.09986e-09 Final line search alpha, max atom move = 1 1.09986e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 74.77 Neigh | 0.15795 | 0.15795 | 0.15795 | 0.0 | 10.52 Comm | 0.061886 | 0.061886 | 0.061886 | 0.0 | 4.12 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.1576 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 130 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 : 941094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941094 -2588.3822 -2588.3822 3549.5215 -1173.3528 11.014194 11810.903 -2588.3822 0 941100 -2588.3924 -2588.3924 -479.54773 -479.57792 97.330367 -1056.3956 -2588.3924 0 941200 -2588.3976 -2588.3976 -29.615652 -79.370321 -2.5074355 -6.9692005 -2588.3976 0 941300 -2588.3977 -2588.3977 18.588472 29.2992 5.7807485 20.685467 -2588.3977 0 941400 -2588.3977 -2588.3977 -7.2826592 -34.247596 -0.020987513 12.420606 -2588.3977 0 941500 -2588.3977 -2588.3977 -0.0077120544 1.1916402 -1.0598087 -0.15496766 -2588.3977 0 941600 -2588.3977 -2588.3977 -0.012368767 0.14822975 0.081389741 -0.26672579 -2588.3977 0 941642 -2588.3977 -2588.3977 0.00080280979 0.010656904 0.0033097158 -0.01155819 -2588.3977 0 Loop time of 1.10001 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.38223705 -2588.39774772 -2588.39774772 Force two-norm initial, final = 8.35054 3.01728e-05 Force max component initial, final = 7.92761 7.75802e-06 Final line search alpha, max atom move = 1 7.75802e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75918 | 0.75918 | 0.75918 | 0.0 | 69.02 Neigh | 0.1885 | 0.1885 | 0.1885 | 0.0 | 17.14 Comm | 0.047241 | 0.047241 | 0.047241 | 0.0 | 4.29 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.07 Other | | 0.1042 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 160 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 : 941642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941642 -2588.1475 -2588.1475 1964.0062 -665.83447 -85.620216 6643.4733 -2588.1475 0 941700 -2588.1524 -2588.1524 -89.403411 8.5810797 -308.15625 31.364938 -2588.1524 0 941800 -2588.1526 -2588.1526 89.388991 89.483499 157.02252 21.66095 -2588.1526 0 941900 -2588.1526 -2588.1526 -1.4421489 -16.597691 -3.8463048 16.117549 -2588.1526 0 942000 -2588.1526 -2588.1526 -0.54207449 0.80608433 -2.0899433 -0.34236446 -2588.1526 0 942100 -2588.1526 -2588.1526 0.0042774858 0.0045589661 0.0028040942 0.005469397 -2588.1526 0 942200 -2588.1526 -2588.1526 7.3515288e-05 -0.00022347505 0.00037293673 7.1084184e-05 -2588.1526 0 942300 -2588.1526 -2588.1526 -2.1269704e-07 -1.4451508e-07 -2.3747325e-07 -2.5610279e-07 -2588.1526 0 942304 -2588.1526 -2588.1526 1.3090365e-08 -8.8391677e-08 -5.7151919e-09 1.3337796e-07 -2588.1526 0 Loop time of 1.19134 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.14748374 -2588.15256205 -2588.15256205 Force two-norm initial, final = 4.70252 2.40613e-10 Force max component initial, final = 4.45991 8.95397e-11 Final line search alpha, max atom move = 1 8.95397e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88774 | 0.88774 | 0.88774 | 0.0 | 74.52 Neigh | 0.1339 | 0.1339 | 0.1339 | 0.0 | 11.24 Comm | 0.048764 | 0.048764 | 0.048764 | 0.0 | 4.09 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.12 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942304 -2588.0848 -2588.0848 632.90477 47.712921 -59.973625 1910.975 -2588.0848 0 942400 -2588.0852 -2588.0852 8.9392735 -13.568524 -0.2557317 40.642076 -2588.0852 0 942500 -2588.0852 -2588.0852 -0.10878726 0.48246915 0.13854046 -0.9473714 -2588.0852 0 942600 -2588.0852 -2588.0852 -0.68954958 -0.28832838 -0.57464958 -1.2056708 -2588.0852 0 942700 -2588.0852 -2588.0852 -0.0040600671 -0.0059928886 -0.0058317432 -0.00035556968 -2588.0852 0 942732 -2588.0852 -2588.0852 -5.4215396e-06 -3.8966786e-06 -6.1526055e-06 -6.2153348e-06 -2588.0852 0 Loop time of 0.775147 on 1 procs for 428 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 = -2588.08483037 -2588.08523587 -2588.08523587 Force two-norm initial, final = 1.34251 6.64684e-08 Force max component initial, final = 1.283 1.48258e-08 Final line search alpha, max atom move = 1 1.48258e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.584 | 0.584 | 0.584 | 0.0 | 75.34 Neigh | 0.080917 | 0.080917 | 0.080917 | 0.0 | 10.44 Comm | 0.031584 | 0.031584 | 0.031584 | 0.0 | 4.07 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.07808 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942732 -2588.1927 -2588.1927 -901.9435 254.42471 -14.501941 -2945.7533 -2588.1927 0 942800 -2588.1936 -2588.1936 -10.158891 -48.840755 4.5006173 13.863465 -2588.1936 0 942900 -2588.1937 -2588.1937 -29.498733 -40.437332 -29.627209 -18.431657 -2588.1937 0 943000 -2588.1937 -2588.1937 2.9825148 15.628618 -2.2053131 -4.4757606 -2588.1937 0 943100 -2588.1937 -2588.1937 -0.0075660361 0.047803131 0.060797865 -0.1312991 -2588.1937 0 943200 -2588.1937 -2588.1937 -0.000564038 0.0018941755 0.0022969253 -0.0058832148 -2588.1937 0 943300 -2588.1937 -2588.1937 -5.0964319e-07 -1.0812372e-06 2.8848051e-07 -7.361729e-07 -2588.1937 0 943314 -2588.1937 -2588.1937 -3.3719361e-07 -6.9546591e-07 -3.0025134e-07 -1.5863575e-08 -2588.1937 0 Loop time of 1.11556 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.19265803 -2588.1936597 -2588.1936597 Force two-norm initial, final = 2.07795 7.05234e-10 Force max component initial, final = 1.97779 4.66918e-10 Final line search alpha, max atom move = 1 4.66918e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82235 | 0.82235 | 0.82235 | 0.0 | 73.72 Neigh | 0.13544 | 0.13544 | 0.13544 | 0.0 | 12.14 Comm | 0.04576 | 0.04576 | 0.04576 | 0.0 | 4.10 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.1112 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62621 ave 62621 max 62621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62621 Ave neighs/atom = 539.836 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943314 -2588.4726 -2588.4726 -2344.8246 657.04854 -137.44501 -7554.0773 -2588.4726 0 943400 -2588.4794 -2588.4794 -45.249511 0.65822685 4.1767916 -140.58355 -2588.4794 0 943500 -2588.4795 -2588.4795 -3.8683229 -5.801024 -6.8267138 1.0227691 -2588.4795 0 943600 -2588.4795 -2588.4795 7.2580357 1.9890752 16.742145 3.0428873 -2588.4795 0 943700 -2588.4795 -2588.4795 -0.54372158 2.3613469 -2.5500004 -1.4425112 -2588.4795 0 943800 -2588.4795 -2588.4795 -0.05485615 -0.046744214 -0.050482939 -0.067341298 -2588.4795 0 943900 -2588.4795 -2588.4795 -0.00041142435 -0.0010948771 -0.00051886132 0.00037946532 -2588.4795 0 943921 -2588.4795 -2588.4795 0.00035238138 0.00047200823 -0.00053585566 0.0011209916 -2588.4795 0 Loop time of 1.18199 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.47264701 -2588.47948301 -2588.47948301 Force two-norm initial, final = 5.33567 9.31879e-07 Force max component initial, final = 5.07162 7.52603e-07 Final line search alpha, max atom move = 1 7.52603e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85276 | 0.85276 | 0.85276 | 0.0 | 72.15 Neigh | 0.1636 | 0.1636 | 0.1636 | 0.0 | 13.84 Comm | 0.049242 | 0.049242 | 0.049242 | 0.0 | 4.17 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.1155 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 140 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 : 943921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943921 -2588.9314 -2588.9314 -3685.5483 1042.5837 20.544901 -12119.774 -2588.9314 0 944000 -2588.9489 -2588.9489 -314.52778 -743.12663 342.01824 -542.47496 -2588.9489 0 944100 -2588.9492 -2588.9492 -65.543744 -90.047306 -106.72639 0.14246428 -2588.9492 0 944200 -2588.9492 -2588.9492 4.6788288 11.023467 10.23259 -7.2195704 -2588.9492 0 944300 -2588.9492 -2588.9492 3.5536837 2.7088599 0.35322558 7.5989656 -2588.9492 0 944400 -2588.9492 -2588.9492 0.035892682 -0.056397348 0.03554137 0.12853402 -2588.9492 0 944500 -2588.9492 -2588.9492 0.054767205 0.10562004 0.022043238 0.036638333 -2588.9492 0 944600 -2588.9492 -2588.9492 0.0093550154 0.023704721 0.0054997164 -0.0011393915 -2588.9492 0 944700 -2588.9492 -2588.9492 3.1652859e-05 5.4995292e-05 4.1950562e-05 -1.9872754e-06 -2588.9492 0 944800 -2588.9492 -2588.9492 6.5585131e-07 -7.7770328e-06 6.0721907e-06 3.672396e-06 -2588.9492 0 944878 -2588.9492 -2588.9492 -5.1091529e-08 -2.9148644e-08 -1.0952732e-07 -1.4598623e-08 -2588.9492 0 Loop time of 1.76063 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.93136637 -2588.94924747 -2588.94924747 Force two-norm initial, final = 8.55822 1.11907e-10 Force max component initial, final = 8.136 7.35135e-11 Final line search alpha, max atom move = 1 7.35135e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3551 | 1.3551 | 1.3551 | 0.0 | 76.96 Neigh | 0.14867 | 0.14867 | 0.14867 | 0.0 | 8.44 Comm | 0.070803 | 0.070803 | 0.070803 | 0.0 | 4.02 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.07 Other | | 0.1847 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 125 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944878 -2589.5747 -2589.5747 -5304.1549 1233.3973 -282.34146 -16863.521 -2589.5747 0 944900 -2589.6052 -2589.6052 -620.96468 -622.42735 -253.33608 -987.13061 -2589.6052 0 945000 -2589.6092 -2589.6092 -191.73392 -226.04835 -204.06132 -145.09208 -2589.6092 0 945100 -2589.6094 -2589.6094 -6.1414523 13.822732 -12.935723 -19.311366 -2589.6094 0 945200 -2589.6094 -2589.6094 -0.94390247 0.9005118 1.7786845 -5.5109037 -2589.6094 0 945300 -2589.6094 -2589.6094 -1.5500988 -8.044999 2.6234698 0.77123288 -2589.6094 0 945400 -2589.6094 -2589.6094 -0.078037748 -0.25691187 0.15495014 -0.13215152 -2589.6094 0 945500 -2589.6094 -2589.6094 -0.00021440829 -4.1729293e-05 -0.00058062646 -2.0869127e-05 -2589.6094 0 945555 -2589.6094 -2589.6094 1.6232382e-06 6.0202354e-06 -3.73665e-06 2.5861293e-06 -2589.6094 0 Loop time of 1.35734 on 1 procs for 677 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 = -2589.57468379 -2589.60942464 -2589.60942464 Force two-norm initial, final = 11.8879 1.03982e-08 Force max component initial, final = 11.3184 4.03952e-09 Final line search alpha, max atom move = 1 4.03952e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93992 | 0.93992 | 0.93992 | 0.0 | 69.25 Neigh | 0.23134 | 0.23134 | 0.23134 | 0.0 | 17.04 Comm | 0.057831 | 0.057831 | 0.057831 | 0.0 | 4.26 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1273 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 194 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 : 945555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945555 -2590.4121 -2590.4121 -6618.1078 1568.3965 -146.56247 -21276.157 -2590.4121 0 945600 -2590.4661 -2590.4661 -462.8097 -886.11075 -767.5426 265.22425 -2590.4661 0 945700 -2590.4688 -2590.4688 -157.15207 -162.61723 -286.94147 -21.897524 -2590.4688 0 945800 -2590.4688 -2590.4688 -0.79393883 -4.3543641 -4.7249934 6.697541 -2590.4688 0 945900 -2590.4688 -2590.4688 9.2987113 8.6155976 4.1625079 15.118028 -2590.4688 0 946000 -2590.4688 -2590.4688 -3.0424266 -4.9840672 -1.3008623 -2.8423504 -2590.4688 0 946100 -2590.4688 -2590.4688 -0.59999504 -0.50668454 -0.77446592 -0.51883467 -2590.4688 0 946200 -2590.4688 -2590.4688 -0.10191446 -0.041835624 -0.1180073 -0.14590046 -2590.4688 0 946292 -2590.4688 -2590.4688 -0.0019776777 -0.014843888 -0.0078867419 0.016797597 -2590.4688 0 Loop time of 1.48811 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.41209372 -2590.46882475 -2590.46882475 Force two-norm initial, final = 15.0067 2.15348e-05 Force max component initial, final = 14.2764 1.12712e-05 Final line search alpha, max atom move = 1 1.12712e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 72.17 Neigh | 0.20491 | 0.20491 | 0.20491 | 0.0 | 13.77 Comm | 0.061316 | 0.061316 | 0.061316 | 0.0 | 4.12 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1468 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 165 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 : 946292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946292 -2591.4549 -2591.4549 -8072.1263 1579.0206 -51.595669 -25743.804 -2591.4549 0 946300 -2591.512 -2591.512 -254.09442 -177.03607 1683.1269 -2268.3741 -2591.512 0 946400 -2591.5394 -2591.5394 99.617764 153.27844 233.90008 -88.32523 -2591.5394 0 946500 -2591.5397 -2591.5397 -4.5378633 -0.5660305 -102.54898 89.501421 -2591.5397 0 946600 -2591.5397 -2591.5397 -25.920868 -32.752305 -4.2571012 -40.753197 -2591.5397 0 946700 -2591.5397 -2591.5397 2.7377967 -5.2957171 -7.4081133 20.91722 -2591.5397 0 946800 -2591.5397 -2591.5397 0.020231601 0.091991775 -0.067766953 0.036469981 -2591.5397 0 946900 -2591.5397 -2591.5397 0.020500963 -0.019678675 0.10928312 -0.028101553 -2591.5397 0 947000 -2591.5397 -2591.5397 -0.0037011675 0.007726907 0.015149987 -0.033980396 -2591.5397 0 947100 -2591.5397 -2591.5397 4.0371893e-06 3.1238966e-06 4.3565319e-06 4.6311394e-06 -2591.5397 0 947160 -2591.5397 -2591.5397 -2.6486709e-07 -4.6441039e-07 -9.4793648e-08 -2.3539722e-07 -2591.5397 0 Loop time of 1.66333 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.45493179 -2591.53968887 -2591.53968887 Force two-norm initial, final = 18.1484 3.57501e-10 Force max component initial, final = 17.2686 3.11385e-10 Final line search alpha, max atom move = 1 3.11385e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 72.81 Neigh | 0.21934 | 0.21934 | 0.21934 | 0.0 | 13.19 Comm | 0.068501 | 0.068501 | 0.068501 | 0.0 | 4.12 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1632 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62733 ave 62733 max 62733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62733 Ave neighs/atom = 540.802 Neighbor list builds = 180 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 : 947160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947160 -2592.7152 -2592.7152 -9503.0584 1548.2932 -17.278762 -30040.19 -2592.7152 0 947200 -2592.827 -2592.827 -5680.2618 -8252.8588 -2070.0837 -6717.843 -2592.827 0 947300 -2592.8332 -2592.8332 -25.244485 -65.595439 12.472077 -22.610091 -2592.8332 0 947400 -2592.8334 -2592.8334 -159.26164 -169.5318 -125.68917 -182.56396 -2592.8334 0 947500 -2592.8335 -2592.8335 -5.9446653 35.299053 -26.901662 -26.231387 -2592.8335 0 947600 -2592.8335 -2592.8335 3.0578197 3.5349698 2.4676569 3.1708326 -2592.8335 0 947700 -2592.8335 -2592.8335 -2.8124583 -7.3383684 -0.56269491 -0.53631158 -2592.8335 0 947715 -2592.8335 -2592.8335 0.2176309 0.6729787 0.10188188 -0.12196788 -2592.8335 0 Loop time of 1.1969 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.71519389 -2592.83345522 -2592.83345522 Force two-norm initial, final = 21.1791 0.000522803 Force max component initial, final = 20.1426 0.000451015 Final line search alpha, max atom move = 1 0.000451015 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76103 | 0.76103 | 0.76103 | 0.0 | 63.58 Neigh | 0.28031 | 0.28031 | 0.28031 | 0.0 | 23.42 Comm | 0.052759 | 0.052759 | 0.052759 | 0.0 | 4.41 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.102 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 242 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 : 947715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947715 -2594.2022 -2594.2022 -11012.54 1150.1568 26.914883 -34214.691 -2594.2022 0 947800 -2594.3571 -2594.3571 -208.45898 1629.6385 -2484.9579 229.94251 -2594.3571 0 947900 -2594.3591 -2594.3591 125.88067 186.21856 181.30236 10.121102 -2594.3591 0 948000 -2594.3591 -2594.3591 -1.675062 29.002356 -40.091989 6.0644464 -2594.3591 0 948100 -2594.3591 -2594.3591 -0.47095448 -1.9629409 0.88775856 -0.33768109 -2594.3591 0 948200 -2594.3591 -2594.3591 -0.18813935 3.5675965 -2.4866552 -1.6453594 -2594.3591 0 948300 -2594.3591 -2594.3591 -2.4022732 0.075115607 -8.0136372 0.73170205 -2594.3591 0 948400 -2594.3591 -2594.3591 -1.4181708 -0.81757455 -2.5141752 -0.92276249 -2594.3591 0 948500 -2594.3591 -2594.3591 -0.30484097 -0.53975636 0.30955324 -0.68431979 -2594.3591 0 948522 -2594.3591 -2594.3591 -0.34284598 -0.48528766 -0.33042944 -0.21282084 -2594.3591 0 Loop time of 1.61429 on 1 procs for 807 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.20219473 -2594.35911529 -2594.35911529 Force two-norm initial, final = 24.1182 0.000419203 Force max component initial, final = 22.9311 0.000325052 Final line search alpha, max atom move = 1 0.000325052 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 70.96 Neigh | 0.2457 | 0.2457 | 0.2457 | 0.0 | 15.22 Comm | 0.06741 | 0.06741 | 0.06741 | 0.0 | 4.18 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.06 Other | | 0.1545 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 204 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 : 948522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948522 -2595.92 -2595.92 -12461.195 542.00777 217.81947 -38143.412 -2595.92 0 948600 -2596.1142 -2596.1142 -287.57701 -641.45655 -705.21793 483.94347 -2596.1142 0 948700 -2596.1185 -2596.1185 -216.41599 -168.79602 -574.79239 94.340433 -2596.1185 0 948800 -2596.1187 -2596.1187 3.3117854 -23.248645 19.39348 13.790521 -2596.1187 0 948900 -2596.1187 -2596.1187 28.100885 -3.9269491 72.044515 16.185089 -2596.1187 0 949000 -2596.1187 -2596.1187 -0.58611301 -1.5569385 0.42035129 -0.62175181 -2596.1187 0 949100 -2596.1187 -2596.1187 0.24514994 -0.75341927 0.34335819 1.1455109 -2596.1187 0 949188 -2596.1187 -2596.1187 -0.18108125 -0.37355107 -0.082990863 -0.086701817 -2596.1187 0 Loop time of 1.43758 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.92000464 -2596.11870002 -2596.11870002 Force two-norm initial, final = 26.8857 0.000324897 Force max component initial, final = 25.5508 0.00025006 Final line search alpha, max atom move = 1 0.00025006 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95828 | 0.95828 | 0.95828 | 0.0 | 66.66 Neigh | 0.28662 | 0.28662 | 0.28662 | 0.0 | 19.94 Comm | 0.061669 | 0.061669 | 0.061669 | 0.0 | 4.29 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.05 Other | | 0.13 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 228 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 : 949188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949188 -2597.8568 -2597.8568 -13616.425 -351.75826 553.56106 -41051.079 -2597.8568 0 949200 -2598.0464 -2598.0464 1611.3444 2529.6109 879.76322 1424.659 -2598.0464 0 949300 -2598.0931 -2598.0931 699.02584 338.8549 1061.4748 696.74785 -2598.0931 0 949400 -2598.094 -2598.094 -9.5922129 54.70772 3.5653922 -87.04975 -2598.094 0 949500 -2598.094 -2598.094 6.9765195 14.472873 -5.4184496 11.875135 -2598.094 0 949600 -2598.094 -2598.094 -0.34804391 -0.78486127 -0.48028598 0.22101553 -2598.094 0 949663 -2598.094 -2598.094 0.15679287 -0.069311523 -0.034068712 0.57375885 -2598.094 0 Loop time of 0.993726 on 1 procs for 475 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 = -2597.85675903 -2598.09401667 -2598.09401667 Force two-norm initial, final = 28.9737 0.000402833 Force max component initial, final = 27.4825 0.000384131 Final line search alpha, max atom move = 1 0.000384131 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68512 | 0.68512 | 0.68512 | 0.0 | 68.94 Neigh | 0.17237 | 0.17237 | 0.17237 | 0.0 | 17.35 Comm | 0.041847 | 0.041847 | 0.041847 | 0.0 | 4.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.09369 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 147 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 : 949663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949663 -2599.9688 -2599.9688 -14482.287 -1681.3413 1118.8326 -42884.354 -2599.9688 0 949700 -2600.2184 -2600.2184 376.47215 -362.57404 708.5907 783.39981 -2600.2184 0 949800 -2600.2338 -2600.2338 -327.35824 -81.876021 -344.80347 -555.39524 -2600.2338 0 949900 -2600.2341 -2600.2341 4.1007957 6.4286297 6.3971209 -0.52336345 -2600.2341 0 950000 -2600.2341 -2600.2341 14.922517 -1.3528892 32.60615 13.51429 -2600.2341 0 950100 -2600.2341 -2600.2341 -7.4553027 -7.9442895 -3.4354708 -10.986148 -2600.2341 0 950200 -2600.2341 -2600.2341 0.17728741 0.26035586 0.25461089 0.016895483 -2600.2341 0 950300 -2600.2341 -2600.2341 -0.016368078 -0.039776603 -0.049996051 0.04066842 -2600.2341 0 950362 -2600.2341 -2600.2341 -0.057717989 -0.042839704 -0.049014839 -0.081299425 -2600.2341 0 Loop time of 1.48331 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.96881621 -2600.23412258 -2600.23412258 Force two-norm initial, final = 30.3271 8.57456e-05 Force max component initial, final = 28.692 5.43977e-05 Final line search alpha, max atom move = 1 5.43977e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 68.40 Neigh | 0.26517 | 0.26517 | 0.26517 | 0.0 | 17.88 Comm | 0.063833 | 0.063833 | 0.063833 | 0.0 | 4.30 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1387 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 215 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 : 950362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950362 -2602.1653 -2602.1653 -14841.768 -3467.7804 1811.7061 -42869.23 -2602.1653 0 950400 -2602.4183 -2602.4183 -2597.0174 2716.0383 -4659.8904 -5847.2001 -2602.4183 0 950500 -2602.4346 -2602.4346 -116.76699 -152.09481 -217.82703 19.620878 -2602.4346 0 950600 -2602.4347 -2602.4347 12.211081 88.2824 86.159066 -137.80822 -2602.4347 0 950700 -2602.4348 -2602.4348 -8.7817648 -16.073753 -15.525047 5.2535062 -2602.4348 0 950800 -2602.4348 -2602.4348 0.51091949 1.2221382 0.1479978 0.16262249 -2602.4348 0 950900 -2602.4348 -2602.4348 0.10817892 0.1053746 0.16363617 0.055526 -2602.4348 0 951000 -2602.4348 -2602.4348 -0.013868506 -0.01309848 -0.0077478008 -0.020759237 -2602.4348 0 951086 -2602.4348 -2602.4348 5.6195698e-06 -0.00011833753 4.4023507e-06 0.00013079389 -2602.4348 0 Loop time of 1.53111 on 1 procs for 724 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.16529629 -2602.43478187 -2602.43478187 Force two-norm initial, final = 30.4277 3.62644e-07 Force max component initial, final = 28.6636 8.7461e-08 Final line search alpha, max atom move = 1 8.7461e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 67.74 Neigh | 0.28573 | 0.28573 | 0.28573 | 0.0 | 18.66 Comm | 0.066232 | 0.066232 | 0.066232 | 0.0 | 4.33 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1409 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 230 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 : 951086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951086 -2604.2828 -2604.2828 -13909.786 -5570.634 3403.9164 -39562.639 -2604.2828 0 951100 -2604.4721 -2604.4721 1330.3617 9011.3351 -1714.1067 -3306.1431 -2604.4721 0 951200 -2604.5169 -2604.5169 -227.75646 -294.96919 -753.79211 365.4919 -2604.5169 0 951300 -2604.5179 -2604.5179 -34.840911 -128.98869 79.661534 -55.195579 -2604.5179 0 951400 -2604.518 -2604.518 9.1896545 -10.895685 -5.4922045 43.956853 -2604.518 0 951500 -2604.518 -2604.518 -7.7366351 -8.82372 -36.910451 22.524266 -2604.518 0 951600 -2604.518 -2604.518 -4.8498072 -4.0959408 -3.4093159 -7.0441649 -2604.518 0 951700 -2604.518 -2604.518 0.18209447 -0.037823085 -0.0017107497 0.58581724 -2604.518 0 951800 -2604.518 -2604.518 0.00073691132 0.003936985 0.00060719499 -0.0023334461 -2604.518 0 951900 -2604.518 -2604.518 1.7736692e-05 1.5986661e-05 -7.0977115e-05 0.00010820053 -2604.518 0 952000 -2604.518 -2604.518 2.3853029e-09 -6.4233521e-08 -1.4171615e-07 2.1310558e-07 -2604.518 0 952026 -2604.518 -2604.518 -1.1709549e-07 -1.2736955e-07 -6.3436582e-08 -1.6048035e-07 -2604.518 0 Loop time of 1.97131 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.28276069 -2604.51799084 -2604.51799084 Force two-norm initial, final = 28.3608 1.64903e-10 Force max component initial, final = 26.4364 1.07248e-10 Final line search alpha, max atom move = 1 1.07248e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3453 | 1.3453 | 1.3453 | 0.0 | 68.24 Neigh | 0.35995 | 0.35995 | 0.35995 | 0.0 | 18.26 Comm | 0.083184 | 0.083184 | 0.083184 | 0.0 | 4.22 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.06 Other | | 0.1815 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 952026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952026 -2606.0855 -2606.0855 -11927.268 -7935.1523 5110.5288 -32957.18 -2606.0855 0 952100 -2606.2414 -2606.2414 504.98185 2066.0924 66.406866 -617.55367 -2606.2414 0 952200 -2606.2448 -2606.2448 64.022964 34.878562 91.371822 65.818507 -2606.2448 0 952300 -2606.2449 -2606.2449 -10.115154 -6.3558884 -82.95038 58.960807 -2606.2449 0 952400 -2606.2449 -2606.2449 3.4254979 2.8206099 2.2633359 5.1925477 -2606.2449 0 952500 -2606.2449 -2606.2449 -0.87494445 -0.97825794 -1.2494029 -0.39717249 -2606.2449 0 952600 -2606.2449 -2606.2449 0.072891373 0.14713531 0.02334061 0.048198195 -2606.2449 0 952700 -2606.2449 -2606.2449 -0.0016530486 -0.004094067 0.005636455 -0.0065015338 -2606.2449 0 952800 -2606.2449 -2606.2449 -2.0474661e-07 -3.6738242e-06 3.1783183e-06 -1.1873396e-07 -2606.2449 0 952881 -2606.2449 -2606.2449 2.9694183e-07 -9.0459813e-08 9.7943725e-07 1.8480706e-09 -2606.2449 0 Loop time of 1.73249 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.08553432 -2606.24492119 -2606.24492119 Force two-norm initial, final = 24.18 6.64216e-10 Force max component initial, final = 22.0102 6.53737e-10 Final line search alpha, max atom move = 1 6.53737e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1926 | 1.1926 | 1.1926 | 0.0 | 68.84 Neigh | 0.30534 | 0.30534 | 0.30534 | 0.0 | 17.62 Comm | 0.073013 | 0.073013 | 0.073013 | 0.0 | 4.21 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.06 Other | | 0.1602 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 260 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 : 952881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952881 -2607.31 -2607.31 -8309.6764 -10426.668 7434.3947 -21936.756 -2607.31 0 952900 -2607.3699 -2607.3699 -238.66434 844.66414 -2901.7304 1341.0733 -2607.3699 0 953000 -2607.3797 -2607.3797 588.15443 729.71251 559.30831 475.44246 -2607.3797 0 953100 -2607.3797 -2607.3797 -0.04677335 -42.066956 38.701529 3.2251071 -2607.3797 0 953200 -2607.3798 -2607.3798 2.8753078 6.4587827 4.090164 -1.9230234 -2607.3798 0 953300 -2607.3798 -2607.3798 0.31789503 0.52668553 0.15514515 0.27185441 -2607.3798 0 953400 -2607.3798 -2607.3798 0.014242741 0.034960086 0.073579468 -0.065811331 -2607.3798 0 953500 -2607.3798 -2607.3798 0.0078866819 0.018017333 0.003931304 0.0017114084 -2607.3798 0 953600 -2607.3798 -2607.3798 -6.2872855e-06 -0.00055887814 -0.00015459005 0.00069460633 -2607.3798 0 953700 -2607.3798 -2607.3798 5.1783912e-07 9.5525404e-08 -3.9957994e-07 1.8575719e-06 -2607.3798 0 953747 -2607.3798 -2607.3798 -3.55655e-08 -4.6095604e-09 -5.8411716e-08 -4.3675224e-08 -2607.3798 0 Loop time of 1.6778 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.30999679 -2607.37975995 -2607.37975995 Force two-norm initial, final = 17.74 6.1429e-11 Force max component initial, final = 14.6439 3.89729e-11 Final line search alpha, max atom move = 1 3.89729e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2537 | 1.2537 | 1.2537 | 0.0 | 74.72 Neigh | 0.18463 | 0.18463 | 0.18463 | 0.0 | 11.00 Comm | 0.067458 | 0.067458 | 0.067458 | 0.0 | 4.02 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.06 Other | | 0.1707 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953747 -2607.7898 -2607.7898 -3021.5524 -10718.519 9725.7971 -8071.9358 -2607.7898 0 953800 -2607.8005 -2607.8005 -22.816226 -189.04247 -566.39101 686.9848 -2607.8005 0 953900 -2607.8008 -2607.8008 10.773873 91.843302 -40.602331 -18.919351 -2607.8008 0 954000 -2607.8008 -2607.8008 -7.4519122 -2.1891564 8.7543065 -28.920887 -2607.8008 0 954100 -2607.8008 -2607.8008 0.20076411 -6.052839 8.2928457 -1.6377143 -2607.8008 0 954200 -2607.8008 -2607.8008 -0.13988649 -0.217829 -0.096780183 -0.10505029 -2607.8008 0 954300 -2607.8008 -2607.8008 -0.19523807 -0.34305207 -0.1718483 -0.070813831 -2607.8008 0 954400 -2607.8008 -2607.8008 -0.032460939 -0.0066418582 -0.055538125 -0.035202834 -2607.8008 0 954500 -2607.8008 -2607.8008 -0.0015326754 -0.0052168671 -0.0042436334 0.0048624742 -2607.8008 0 954587 -2607.8008 -2607.8008 -1.1615285e-06 -1.7885879e-06 -4.9882347e-07 -1.1971743e-06 -2607.8008 0 Loop time of 1.55051 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.78984081 -2607.80080297 -2607.80080297 Force two-norm initial, final = 11.2339 1.55274e-09 Force max component initial, final = 7.15311 1.19379e-09 Final line search alpha, max atom move = 1 1.19379e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2067 | 1.2067 | 1.2067 | 0.0 | 77.82 Neigh | 0.11783 | 0.11783 | 0.11783 | 0.0 | 7.60 Comm | 0.061461 | 0.061461 | 0.061461 | 0.0 | 3.96 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1633 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954587 -2607.5707 -2607.5707 1680.7749 -10623.472 11117.094 4548.7029 -2607.5707 0 954600 -2607.5749 -2607.5749 -148.91349 -32.668671 -139.21212 -274.85967 -2607.5749 0 954700 -2607.5754 -2607.5754 6.0036945 -24.675508 2.7615213 39.92507 -2607.5754 0 954800 -2607.5754 -2607.5754 7.3917009 22.457695 19.325392 -19.607984 -2607.5754 0 954900 -2607.5754 -2607.5754 -0.23406423 0.10160254 -0.60056885 -0.20322639 -2607.5754 0 955000 -2607.5754 -2607.5754 0.020463164 -0.0013410877 0.028448807 0.034281773 -2607.5754 0 955100 -2607.5754 -2607.5754 0.00073137071 -0.00069505505 0.0011938928 0.0016952744 -2607.5754 0 955152 -2607.5754 -2607.5754 2.819001e-05 0.00020475346 -0.00030192883 0.0001817454 -2607.5754 0 Loop time of 1.0426 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.57068451 -2607.57540057 -2607.57540057 Force two-norm initial, final = 10.7583 2.75544e-07 Force max component initial, final = 7.41838 2.01435e-07 Final line search alpha, max atom move = 1 2.01435e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79332 | 0.79332 | 0.79332 | 0.0 | 76.09 Neigh | 0.10106 | 0.10106 | 0.10106 | 0.0 | 9.69 Comm | 0.041724 | 0.041724 | 0.041724 | 0.0 | 4.00 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.1057 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955152 -2606.8831 -2606.8831 5134.2049 -9582.0109 11389.563 13595.063 -2606.8831 0 955200 -2606.9076 -2606.9076 -766.48127 -542.39632 -313.60214 -1443.4453 -2606.9076 0 955300 -2606.909 -2606.909 -50.084556 -75.643734 247.82313 -322.43307 -2606.909 0 955400 -2606.909 -2606.909 17.257138 18.779512 -10.995428 43.987332 -2606.909 0 955500 -2606.909 -2606.909 1.3458194 1.2272933 0.39884705 2.411318 -2606.909 0 955600 -2606.909 -2606.909 0.69927817 1.5059309 0.65101407 -0.059110427 -2606.909 0 955700 -2606.909 -2606.909 -0.09511477 -0.033875927 -0.082743584 -0.1687248 -2606.909 0 955800 -2606.909 -2606.909 0.0027190045 0.0071427894 0.0017635888 -0.00074936464 -2606.909 0 955900 -2606.909 -2606.909 0.00059851777 0.0011385873 0.00087628687 -0.0002193209 -2606.909 0 956000 -2606.909 -2606.909 7.3750011e-09 2.7563405e-07 -5.5324203e-07 2.9973299e-07 -2606.909 0 956028 -2606.909 -2606.909 -1.3465302e-07 -2.1164525e-07 3.0666047e-08 -2.2297985e-07 -2606.909 0 Loop time of 1.65521 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.88312267 -2606.90901281 -2606.90901281 Force two-norm initial, final = 13.8573 3.85278e-10 Force max component initial, final = 9.07239 1.48794e-10 Final line search alpha, max atom move = 1 1.48794e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 74.77 Neigh | 0.18203 | 0.18203 | 0.18203 | 0.0 | 11.00 Comm | 0.067267 | 0.067267 | 0.067267 | 0.0 | 4.06 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.06 Other | | 0.167 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 152 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 : 956028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956028 -2605.9926 -2605.9926 7202.3596 -7762.7363 10823.396 18546.419 -2605.9926 0 956100 -2606.036 -2606.036 -155.85611 -146.83621 -157.61348 -163.11864 -2606.036 0 956200 -2606.0364 -2606.0364 -4.96072 -28.042682 -2.2334202 15.393942 -2606.0364 0 956300 -2606.0365 -2606.0365 4.8619106 21.879971 -41.896965 34.602726 -2606.0365 0 956400 -2606.0365 -2606.0365 1.4640623 3.2506891 -1.9083958 3.0498936 -2606.0365 0 956500 -2606.0365 -2606.0365 1.0218516 1.4716342 0.32978022 1.2641404 -2606.0365 0 956600 -2606.0365 -2606.0365 0.0041361712 0.0059556631 0.0061786875 0.00027416296 -2606.0365 0 956680 -2606.0365 -2606.0365 8.9450585e-06 -0.00019648242 0.00017417265 4.9144941e-05 -2606.0365 0 Loop time of 1.27961 on 1 procs for 652 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 = -2605.99257785 -2606.03645541 -2606.03645541 Force two-norm initial, final = 15.8697 2.14384e-07 Force max component initial, final = 12.3786 1.31195e-07 Final line search alpha, max atom move = 1 1.31195e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91193 | 0.91193 | 0.91193 | 0.0 | 71.27 Neigh | 0.18981 | 0.18981 | 0.18981 | 0.0 | 14.83 Comm | 0.053883 | 0.053883 | 0.053883 | 0.0 | 4.21 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1231 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 164 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 : 956680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956680 -2605.0951 -2605.0951 7491.741 -6432.2792 9335.4997 19572.003 -2605.0951 0 956700 -2605.1348 -2605.1348 -441.92562 -1159.1649 -681.16085 514.54893 -2605.1348 0 956800 -2605.1417 -2605.1417 -53.371224 -126.71074 -63.609807 30.206874 -2605.1417 0 956900 -2605.1418 -2605.1418 0.73311452 -10.610945 10.938543 1.8717449 -2605.1418 0 957000 -2605.1418 -2605.1418 -23.29975 5.1444177 -40.8783 -34.165367 -2605.1418 0 957100 -2605.1418 -2605.1418 0.89800581 3.36924 2.883163 -3.5583855 -2605.1418 0 957200 -2605.1418 -2605.1418 2.6816527 2.4176164 6.0708164 -0.44347458 -2605.1418 0 957300 -2605.1418 -2605.1418 -0.01529603 0.0083890517 -0.0093784656 -0.044898677 -2605.1418 0 957355 -2605.1418 -2605.1418 -0.037237379 -0.043950603 -0.036773518 -0.030988014 -2605.1418 0 Loop time of 1.37558 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.09508763 -2605.14177482 -2605.14177482 Force two-norm initial, final = 15.7747 4.37544e-05 Force max component initial, final = 13.066 2.93522e-05 Final line search alpha, max atom move = 1 2.93522e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97482 | 0.97482 | 0.97482 | 0.0 | 70.87 Neigh | 0.20843 | 0.20843 | 0.20843 | 0.0 | 15.15 Comm | 0.057785 | 0.057785 | 0.057785 | 0.0 | 4.20 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.06 Other | | 0.1336 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 172 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 : 957355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957355 -2604.308 -2604.308 6334.9691 -5104.8105 7277.4959 16832.222 -2604.308 0 957400 -2604.3428 -2604.3428 405.63057 -1312.8523 301.05039 2228.6936 -2604.3428 0 957500 -2604.3441 -2604.3441 -29.516069 18.926054 22.291795 -129.76606 -2604.3441 0 957600 -2604.3441 -2604.3441 -22.082886 -19.276732 -22.132109 -24.839816 -2604.3441 0 957700 -2604.3441 -2604.3441 9.54545 19.06644 17.303079 -7.7331691 -2604.3441 0 957800 -2604.3441 -2604.3441 1.0673612 0.73516311 0.70746115 1.7594594 -2604.3441 0 957900 -2604.3441 -2604.3441 -0.0031256007 0.084683991 0.18496124 -0.27902203 -2604.3441 0 958000 -2604.3441 -2604.3441 0.0013500449 0.0012769091 0.0016696376 0.0011035879 -2604.3441 0 958100 -2604.3441 -2604.3441 6.6712585e-07 1.3056571e-06 2.4665366e-07 4.4906678e-07 -2604.3441 0 958164 -2604.3441 -2604.3441 -6.0109774e-07 1.0559665e-06 -9.504719e-07 -1.9087878e-06 -2604.3441 0 Loop time of 1.52291 on 1 procs for 809 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 = -2604.30796214 -2604.34408605 -2604.34408605 Force two-norm initial, final = 13.3401 1.67639e-09 Force max component initial, final = 11.2397 1.27454e-09 Final line search alpha, max atom move = 1 1.27454e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1242 | 1.1242 | 1.1242 | 0.0 | 73.82 Neigh | 0.18194 | 0.18194 | 0.18194 | 0.0 | 11.95 Comm | 0.062756 | 0.062756 | 0.062756 | 0.0 | 4.12 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.06 Other | | 0.1528 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 146 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 : 958164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958164 -2603.6897 -2603.6897 5009.253 -3656.6026 5364.2756 13320.086 -2603.6897 0 958200 -2603.7108 -2603.7108 -1523.735 -2235.5755 -1695.6367 -639.99267 -2603.7108 0 958300 -2603.7124 -2603.7124 46.070277 -4.8105398 76.451435 66.569936 -2603.7124 0 958400 -2603.7124 -2603.7124 30.871864 54.284878 -1.2001837 39.530897 -2603.7124 0 958500 -2603.7124 -2603.7124 13.848219 25.243773 24.914131 -8.6132477 -2603.7124 0 958600 -2603.7124 -2603.7124 0.0048470045 0.0015042196 -0.0065738477 0.019610641 -2603.7124 0 958700 -2603.7124 -2603.7124 -3.4711348e-05 0.00016084558 5.841473e-05 -0.00032339435 -2603.7124 0 958800 -2603.7124 -2603.7124 1.1555592e-05 1.2729433e-05 1.104102e-05 1.0896322e-05 -2603.7124 0 958900 -2603.7124 -2603.7124 -4.6681151e-07 -1.8493207e-06 3.741225e-07 7.4763664e-08 -2603.7124 0 958955 -2603.7124 -2603.7124 -4.5510268e-09 -3.9252553e-08 -8.5652532e-09 3.4164726e-08 -2603.7124 0 Loop time of 1.51386 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.6897113 -2603.71238111 -2603.71238111 Force two-norm initial, final = 10.3966 5.41441e-11 Force max component initial, final = 8.8963 2.62223e-11 Final line search alpha, max atom move = 1 2.62223e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 73.93 Neigh | 0.17834 | 0.17834 | 0.17834 | 0.0 | 11.78 Comm | 0.062188 | 0.062188 | 0.062188 | 0.0 | 4.11 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.06 Other | | 0.1529 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 150 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 : 958955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958955 -2603.2773 -2603.2773 3519.359 -2193.1543 3601.6238 9149.6075 -2603.2773 0 959000 -2603.2873 -2603.2873 638.84573 -218.22045 1589.2226 545.53507 -2603.2873 0 959100 -2603.2878 -2603.2878 -6.4730921 -0.82077494 -11.327537 -7.2709645 -2603.2878 0 959200 -2603.2878 -2603.2878 -10.96493 -27.794436 8.2672925 -13.367647 -2603.2878 0 959300 -2603.2878 -2603.2878 1.9847528 5.1104749 -6.9130565 7.7568399 -2603.2878 0 959400 -2603.2878 -2603.2878 0.4743753 0.9268636 0.54630736 -0.050045068 -2603.2878 0 959500 -2603.2878 -2603.2878 0.32194896 0.42251328 0.054163406 0.48917018 -2603.2878 0 959600 -2603.2878 -2603.2878 0.026887006 -0.14700966 0.3586178 -0.13094712 -2603.2878 0 959700 -2603.2878 -2603.2878 -0.053655234 -0.091180781 -0.11994938 0.050164464 -2603.2878 0 959734 -2603.2878 -2603.2878 -0.015818679 0.085412801 -0.10284891 -0.030019927 -2603.2878 0 Loop time of 1.43567 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.27734893 -2603.2878229 -2603.2878229 Force two-norm initial, final = 7.06143 9.30362e-05 Force max component initial, final = 6.11193 6.87098e-05 Final line search alpha, max atom move = 1 6.87098e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 75.98 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 9.63 Comm | 0.058161 | 0.058161 | 0.058161 | 0.0 | 4.05 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.06 Other | | 0.1473 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959734 -2603.0868 -2603.0868 1513.3951 -1176.5198 1552.6539 4164.051 -2603.0868 0 959800 -2603.089 -2603.089 -47.685076 -10.906324 -170.82551 38.676609 -2603.089 0 959900 -2603.0891 -2603.0891 1.309194 0.83205749 1.7970973 1.2984271 -2603.0891 0 960000 -2603.0891 -2603.0891 0.13243874 0.24155338 0.14820652 0.0075563187 -2603.0891 0 960100 -2603.0891 -2603.0891 0.018061955 0.094778619 0.079273102 -0.11986586 -2603.0891 0 960200 -2603.0891 -2603.0891 0.020106087 0.057109481 -0.031761243 0.034970022 -2603.0891 0 960233 -2603.0891 -2603.0891 0.00069372925 -0.00037361147 -0.00057324451 0.0030280437 -2603.0891 0 Loop time of 0.970172 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.08676609 -2603.08905379 -2603.08905379 Force two-norm initial, final = 3.23 2.73679e-06 Force max component initial, final = 2.78191 2.02295e-06 Final line search alpha, max atom move = 1 2.02295e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69415 | 0.69415 | 0.69415 | 0.0 | 71.55 Neigh | 0.14188 | 0.14188 | 0.14188 | 0.0 | 14.62 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 4.13 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.09341 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960233 -2603.1222 -2603.1222 -293.82808 33.698811 -255.76624 -659.4168 -2603.1222 0 960300 -2603.1222 -2603.1222 -5.3597326 -15.535006 -1.9979662 1.4537745 -2603.1222 0 960400 -2603.1222 -2603.1222 1.1961063 -1.6036172 0.99341496 4.1985212 -2603.1222 0 960500 -2603.1222 -2603.1222 0.5466273 1.3254307 1.3044999 -0.99004872 -2603.1222 0 960600 -2603.1222 -2603.1222 0.0091925795 -0.006193591 0.020487595 0.013283735 -2603.1222 0 960651 -2603.1222 -2603.1222 0.037853591 0.089169065 0.061400817 -0.037009109 -2603.1222 0 Loop time of 0.7562 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.12215476 -2603.12220512 -2603.12220512 Force two-norm initial, final = 0.493776 7.67761e-05 Force max component initial, final = 0.440566 5.95745e-05 Final line search alpha, max atom move = 1 5.95745e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58228 | 0.58228 | 0.58228 | 0.0 | 77.00 Neigh | 0.064716 | 0.064716 | 0.064716 | 0.0 | 8.56 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 3.98 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.06 Other | | 0.07848 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960651 -2603.3823 -2603.3823 -2081.5262 1224.0652 -2027.4687 -5441.1752 -2603.3823 0 960700 -2603.386 -2603.386 -249.81503 -476.55215 -308.1077 35.214771 -2603.386 0 960800 -2603.3861 -2603.3861 -16.002784 28.058936 -20.46996 -55.597327 -2603.3861 0 960900 -2603.3861 -2603.3861 3.9982779 7.904054 3.262677 0.82810277 -2603.3861 0 961000 -2603.3861 -2603.3861 -2.0407719 -0.49531915 -5.9812146 0.35421795 -2603.3861 0 961100 -2603.3861 -2603.3861 -0.3913975 -0.73279359 0.19524616 -0.63664506 -2603.3861 0 961200 -2603.3861 -2603.3861 -0.14939051 -0.16433282 -0.1820937 -0.10174501 -2603.3861 0 961300 -2603.3861 -2603.3861 -0.074120468 -0.2254918 -0.074438457 0.077568849 -2603.3861 0 961400 -2603.3861 -2603.3861 -0.02737005 -0.093466353 0.19976635 -0.18841014 -2603.3861 0 961470 -2603.3861 -2603.3861 0.0013960051 0.0089146437 -0.0029758422 -0.0017507863 -2603.3861 0 Loop time of 1.52596 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.38233193 -2603.38612699 -2603.38612699 Force two-norm initial, final = 4.1575 7.0058e-06 Force max component initial, final = 3.63529 5.95539e-06 Final line search alpha, max atom move = 1 5.95539e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1478 | 1.1478 | 1.1478 | 0.0 | 75.22 Neigh | 0.15886 | 0.15886 | 0.15886 | 0.0 | 10.41 Comm | 0.061712 | 0.061712 | 0.061712 | 0.0 | 4.04 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1564 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 128 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 : 961470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961470 -2603.8597 -2603.8597 -3591.2154 2730.4281 -3754.3559 -9749.7183 -2603.8597 0 961500 -2603.8713 -2603.8713 232.93313 380.95946 375.04711 -57.207181 -2603.8713 0 961600 -2603.8724 -2603.8724 8.3695377 19.567003 1.3644767 4.1771336 -2603.8724 0 961700 -2603.8724 -2603.8724 -2.5673832 0.02059931 -3.3134823 -4.4092666 -2603.8724 0 961800 -2603.8724 -2603.8724 2.648655 2.145066 2.5490111 3.2518878 -2603.8724 0 961900 -2603.8724 -2603.8724 1.1779101 2.2912393 0.18089264 1.0615984 -2603.8724 0 962000 -2603.8724 -2603.8724 1.3342948 1.9474031 -0.11867422 2.1741556 -2603.8724 0 962100 -2603.8724 -2603.8724 0.1716758 -0.30804125 0.49462067 0.32844799 -2603.8724 0 962200 -2603.8724 -2603.8724 0.037278295 0.043641746 0.07013824 -0.0019451005 -2603.8724 0 962300 -2603.8724 -2603.8724 0.053798929 0.08558607 0.088040317 -0.012229599 -2603.8724 0 962400 -2603.8724 -2603.8724 1.2479319e-05 0.00015219949 8.2078272e-05 -0.00019683981 -2603.8724 0 962500 -2603.8724 -2603.8724 1.8840591e-05 8.6172602e-06 2.6491842e-05 2.1412671e-05 -2603.8724 0 962537 -2603.8724 -2603.8724 -4.1569902e-07 -3.165399e-07 -1.534082e-07 -7.7714895e-07 -2603.8724 0 Loop time of 1.93631 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.85967398 -2603.87238363 -2603.87238363 Force two-norm initial, final = 7.56601 7.76222e-10 Force max component initial, final = 6.51338 5.19192e-10 Final line search alpha, max atom move = 1 5.19192e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5007 | 1.5007 | 1.5007 | 0.0 | 77.50 Neigh | 0.15172 | 0.15172 | 0.15172 | 0.0 | 7.84 Comm | 0.077715 | 0.077715 | 0.077715 | 0.0 | 4.01 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.06 Other | | 0.2047 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 962537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962537 -2604.5338 -2604.5338 -4976.5994 3866.416 -5404.3394 -13391.875 -2604.5338 0 962600 -2604.5578 -2604.5578 545.52224 -104.0636 1163.6756 576.95477 -2604.5578 0 962700 -2604.5586 -2604.5586 0.15036358 61.774795 -39.699576 -21.624128 -2604.5586 0 962800 -2604.5586 -2604.5586 32.297878 26.878428 71.897129 -1.8819221 -2604.5586 0 962900 -2604.5586 -2604.5586 -1.2528227 -2.0058378 -2.7973282 1.0446978 -2604.5586 0 963000 -2604.5586 -2604.5586 0.0044188735 0.0004373046 -0.039649382 0.052468698 -2604.5586 0 963100 -2604.5586 -2604.5586 -0.001701991 0.012866513 -0.010587294 -0.0073851923 -2604.5586 0 963200 -2604.5586 -2604.5586 0.0010204873 1.1838727e-05 0.0013389798 0.0017106435 -2604.5586 0 963300 -2604.5586 -2604.5586 -7.2299782e-08 1.2620451e-06 -1.4404641e-06 -3.8480333e-08 -2604.5586 0 963347 -2604.5586 -2604.5586 3.1677164e-07 3.8441456e-07 1.9646426e-07 3.6943611e-07 -2604.5586 0 Loop time of 1.58208 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.5338119 -2604.55864261 -2604.55864261 Force two-norm initial, final = 10.4808 4.16486e-10 Force max component initial, final = 8.94539 2.56713e-10 Final line search alpha, max atom move = 1 2.56713e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 72.79 Neigh | 0.20293 | 0.20293 | 0.20293 | 0.0 | 12.83 Comm | 0.067161 | 0.067161 | 0.067161 | 0.0 | 4.25 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.06 Other | | 0.1592 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 168 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 : 963347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963347 -2605.3603 -2605.3603 -6078.8331 5000.0727 -7046.4816 -16190.09 -2605.3603 0 963400 -2605.3963 -2605.3963 238.18681 1391.0726 766.50076 -1443.0129 -2605.3963 0 963500 -2605.3973 -2605.3973 -30.047698 -57.90494 -21.046606 -11.191549 -2605.3973 0 963600 -2605.3973 -2605.3973 20.179003 36.87513 -7.6047978 31.266678 -2605.3973 0 963700 -2605.3973 -2605.3973 -1.482335 4.640555 4.1264952 -13.214055 -2605.3973 0 963800 -2605.3973 -2605.3973 0.015000302 -0.17185183 0.096316898 0.12053584 -2605.3973 0 963900 -2605.3973 -2605.3973 -0.0980873 -0.16212838 -0.057978298 -0.074155226 -2605.3973 0 964000 -2605.3973 -2605.3973 -0.028339169 -0.075709961 0.081975227 -0.091282773 -2605.3973 0 964100 -2605.3973 -2605.3973 -0.00050140563 -0.0012662154 -0.001090847 0.0008528455 -2605.3973 0 964200 -2605.3973 -2605.3973 -1.4868762e-06 1.0746742e-05 -1.1454579e-05 -3.7527916e-06 -2605.3973 0 964300 -2605.3973 -2605.3973 -1.5919127e-07 -8.0121917e-08 -2.5861334e-07 -1.3883854e-07 -2605.3973 0 964304 -2605.3973 -2605.3973 -5.9823467e-08 5.328689e-08 -4.3509963e-07 2.0234234e-07 -2605.3973 0 Loop time of 1.78041 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.3603291 -2605.39730917 -2605.39730917 Force two-norm initial, final = 12.8501 3.46031e-10 Force max component initial, final = 10.8126 2.90539e-10 Final line search alpha, max atom move = 1 2.90539e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 74.57 Neigh | 0.19772 | 0.19772 | 0.19772 | 0.0 | 11.11 Comm | 0.073459 | 0.073459 | 0.073459 | 0.0 | 4.13 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.06 Other | | 0.1801 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 173 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 : 964304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964304 -2606.2637 -2606.2637 -6771.2796 6244.7738 -8591.2393 -17967.373 -2606.2637 0 964400 -2606.3075 -2606.3075 -234.48656 -1293.3798 237.29872 352.62143 -2606.3075 0 964500 -2606.3078 -2606.3078 24.092148 -18.61155 82.964258 7.9237341 -2606.3078 0 964600 -2606.3078 -2606.3078 -11.486431 -21.19381 32.828628 -46.094112 -2606.3078 0 964700 -2606.3078 -2606.3078 2.2332653 1.3803913 -3.5754298 8.8948345 -2606.3078 0 964800 -2606.3078 -2606.3078 0.70049547 0.91911245 0.49390656 0.68846739 -2606.3078 0 964900 -2606.3078 -2606.3078 0.12537265 0.075326184 0.12883807 0.17195371 -2606.3078 0 965000 -2606.3078 -2606.3078 -0.1307417 -0.15115663 -0.021772793 -0.21929568 -2606.3078 0 965055 -2606.3078 -2606.3078 0.044919413 0.039211234 0.0056293979 0.089917607 -2606.3078 0 Loop time of 1.49828 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.26365196 -2606.3078494 -2606.3078494 Force two-norm initial, final = 14.5491 7.38391e-05 Force max component initial, final = 11.997 6.00423e-05 Final line search alpha, max atom move = 1 6.00423e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 69.24 Neigh | 0.25642 | 0.25642 | 0.25642 | 0.0 | 17.11 Comm | 0.063866 | 0.063866 | 0.063866 | 0.0 | 4.26 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1395 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62819 ave 62819 max 62819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62819 Ave neighs/atom = 541.543 Neighbor list builds = 211 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 : 965055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965055 -2607.1163 -2607.1163 -6054.8632 7784.5499 -9888.8813 -16060.258 -2607.1163 0 965100 -2607.1524 -2607.1524 -673.80869 82.654355 -2098.569 -5.5113967 -2607.1524 0 965200 -2607.1542 -2607.1542 66.319166 192.91311 -54.181601 60.225993 -2607.1542 0 965300 -2607.1542 -2607.1542 -5.0317791 -4.1628655 -4.6414255 -6.2910464 -2607.1542 0 965400 -2607.1542 -2607.1542 8.3193442 0.41101016 11.90714 12.639883 -2607.1542 0 965500 -2607.1542 -2607.1542 0.22022219 -1.0977581 0.50540684 1.2530178 -2607.1542 0 965600 -2607.1542 -2607.1542 0.045256075 0.59821303 -0.36659121 -0.095853591 -2607.1542 0 965700 -2607.1542 -2607.1542 0.063355901 -0.23636066 0.12223691 0.30419145 -2607.1542 0 965703 -2607.1542 -2607.1542 0.030003504 0.073940223 -0.087099414 0.1031697 -2607.1542 0 Loop time of 1.27732 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.1162619 -2607.15424075 -2607.15424075 Force two-norm initial, final = 14.1635 0.000128083 Force max component initial, final = 10.7211 6.88752e-05 Final line search alpha, max atom move = 1 6.88752e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92134 | 0.92134 | 0.92134 | 0.0 | 72.13 Neigh | 0.17555 | 0.17555 | 0.17555 | 0.0 | 13.74 Comm | 0.052932 | 0.052932 | 0.052932 | 0.0 | 4.14 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.06 Other | | 0.1265 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62835 ave 62835 max 62835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62835 Ave neighs/atom = 541.681 Neighbor list builds = 142 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 : 965703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965703 -2607.7175 -2607.7175 -4186.3039 9278.3925 -10712.27 -11125.034 -2607.7175 0 965800 -2607.7365 -2607.7365 -21.732561 -453.23626 353.01136 35.027214 -2607.7365 0 965900 -2607.7368 -2607.7368 -19.57559 -39.478421 7.994624 -27.242975 -2607.7368 0 966000 -2607.7368 -2607.7368 -15.557417 5.7665739 16.960941 -69.399767 -2607.7368 0 966100 -2607.7368 -2607.7368 -4.3439384 -0.77308234 -10.199452 -2.0592808 -2607.7368 0 966200 -2607.7368 -2607.7368 0.38586224 0.79933403 0.6633687 -0.30511602 -2607.7368 0 966300 -2607.7368 -2607.7368 0.35324937 1.0112663 -0.91570975 0.96419154 -2607.7368 0 966400 -2607.7368 -2607.7368 0.34728808 -0.076992956 1.026133 0.092724188 -2607.7368 0 966500 -2607.7368 -2607.7368 0.11101316 -0.033360927 0.11457329 0.25182712 -2607.7368 0 966600 -2607.7368 -2607.7368 0.0011000226 0.0018961387 0.001813277 -0.00040934802 -2607.7368 0 966654 -2607.7368 -2607.7368 0.0026903466 0.0028913446 -0.001704383 0.0068840782 -2607.7368 0 Loop time of 1.74379 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.71749966 -2607.73675534 -2607.73675534 Force two-norm initial, final = 12.3261 5.12858e-06 Force max component initial, final = 7.42503 4.59475e-06 Final line search alpha, max atom move = 1 4.59475e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3072 | 1.3072 | 1.3072 | 0.0 | 74.96 Neigh | 0.18892 | 0.18892 | 0.18892 | 0.0 | 10.83 Comm | 0.070873 | 0.070873 | 0.070873 | 0.0 | 4.06 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.06 Other | | 0.1755 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 Neighbor list builds = 162 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 : 966654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966654 -2607.8188 -2607.8188 -589.39958 10640.682 -10759.691 -1649.1901 -2607.8188 0 966700 -2607.8211 -2607.8211 127.61894 149.72119 120.78002 112.3556 -2607.8211 0 966800 -2607.8211 -2607.8211 -3.2509735 -20.174989 -6.419786 16.841855 -2607.8211 0 966900 -2607.8211 -2607.8211 -1.7235669 -2.4173518 -1.4211283 -1.3322208 -2607.8211 0 966945 -2607.8211 -2607.8211 0.17394767 0.28906645 -0.30366534 0.5364419 -2607.8211 0 Loop time of 0.578566 on 1 procs for 291 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 = -2607.8187754 -2607.8210679 -2607.8210679 Force two-norm initial, final = 10.1662 0.000586248 Force max component initial, final = 7.18021 0.000357984 Final line search alpha, max atom move = 1 0.000357984 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41268 | 0.41268 | 0.41268 | 0.0 | 71.33 Neigh | 0.083133 | 0.083133 | 0.083133 | 0.0 | 14.37 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 4.20 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.06 Other | | 0.05801 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 966945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966945 -2607.2036 -2607.2036 4557.5385 11352.223 -9825.5196 12145.912 -2607.2036 0 967000 -2607.2242 -2607.2242 -526.69586 -290.75613 -665.42084 -623.91062 -2607.2242 0 967100 -2607.2248 -2607.2248 17.888974 34.115094 -26.678683 46.230511 -2607.2248 0 967200 -2607.2248 -2607.2248 5.9332093 -26.007915 42.718856 1.0886869 -2607.2248 0 967300 -2607.2248 -2607.2248 -0.14850274 -0.1653336 -0.0011488858 -0.27902573 -2607.2248 0 967400 -2607.2248 -2607.2248 -0.037120879 -0.025711202 -0.044733659 -0.040917777 -2607.2248 0 967500 -2607.2248 -2607.2248 -0.0024831467 -0.00094964969 -0.0032748398 -0.0032249506 -2607.2248 0 967600 -2607.2248 -2607.2248 -1.8340566e-05 -1.032971e-05 -2.5605625e-05 -1.9086363e-05 -2607.2248 0 967700 -2607.2248 -2607.2248 -2.4377211e-08 -1.0040117e-07 3.0809062e-08 -3.5395211e-09 -2607.2248 0 967705 -2607.2248 -2607.2248 1.1351391e-06 2.0371749e-06 4.3545491e-07 9.3278753e-07 -2607.2248 0 Loop time of 1.48118 on 1 procs for 760 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 = -2607.20359006 -2607.22477537 -2607.22477537 Force two-norm initial, final = 13.2254 1.53212e-09 Force max component initial, final = 8.10511 1.35933e-09 Final line search alpha, max atom move = 1 1.35933e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 72.19 Neigh | 0.19841 | 0.19841 | 0.19841 | 0.0 | 13.40 Comm | 0.062361 | 0.062361 | 0.062361 | 0.0 | 4.21 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.06 Other | | 0.15 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 164 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 : 967705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967705 -2605.8258 -2605.8258 10228.416 10824.658 -8080.8687 27941.459 -2605.8258 0 967800 -2605.9236 -2605.9236 -140.40912 1803.4994 -1563.0776 -661.64915 -2605.9236 0 967900 -2605.9241 -2605.9241 -4.1346219 4.6919917 -13.388753 -3.7071041 -2605.9241 0 968000 -2605.9241 -2605.9241 -3.5512312 -21.282694 1.1877592 9.4412409 -2605.9241 0 968098 -2605.9241 -2605.9241 0.02447891 -0.22004174 -0.017446852 0.31092532 -2605.9241 0 Loop time of 0.812259 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.82582241 -2605.92413549 -2605.92413549 Force two-norm initial, final = 21.8036 0.000344892 Force max component initial, final = 18.6483 0.000207492 Final line search alpha, max atom move = 1 0.000207492 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52785 | 0.52785 | 0.52785 | 0.0 | 64.99 Neigh | 0.17611 | 0.17611 | 0.17611 | 0.0 | 21.68 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 4.41 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.06 Other | | 0.07189 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 152 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 : 968098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968098 -2603.8708 -2603.8708 15215.431 9232.9303 -5854.6093 42267.971 -2603.8708 0 968100 -2603.8871 -2603.8871 2000.2832 5182.2611 10208.294 -9389.7054 -2603.8871 0 968200 -2604.0775 -2604.0775 -442.31304 -467.9953 233.6924 -1092.6362 -2604.0775 0 968300 -2604.0778 -2604.0778 45.147359 31.259639 18.432895 85.749542 -2604.0778 0 968400 -2604.0779 -2604.0779 7.8576616 -8.82564 13.073118 19.325507 -2604.0779 0 968500 -2604.0779 -2604.0779 -1.1793115 -1.4969269 -1.4206321 -0.62037555 -2604.0779 0 968600 -2604.0779 -2604.0779 0.8923445 1.6940373 -1.9138556 2.8968518 -2604.0779 0 968700 -2604.0779 -2604.0779 0.032277053 0.057467824 0.029299666 0.010063667 -2604.0779 0 968786 -2604.0779 -2604.0779 0.00015312403 0.00016327925 -0.00016098026 0.00045707309 -2604.0779 0 Loop time of 1.39602 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.8707973 -2604.07787329 -2604.07787329 Force two-norm initial, final = 30.8563 6.52044e-07 Force max component initial, final = 28.2187 3.05111e-07 Final line search alpha, max atom move = 1 3.05111e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9679 | 0.9679 | 0.9679 | 0.0 | 69.33 Neigh | 0.23326 | 0.23326 | 0.23326 | 0.0 | 16.71 Comm | 0.059607 | 0.059607 | 0.059607 | 0.0 | 4.27 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1343 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 196 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 : 968786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968786 -2601.6443 -2601.6443 18102.778 6677.5423 -3871.6822 51502.475 -2601.6443 0 968800 -2601.8873 -2601.8873 -15171.726 -24426.778 -8163.4079 -12924.991 -2601.8873 0 968900 -2601.9342 -2601.9342 -277.56887 614.00361 376.79747 -1823.5077 -2601.9342 0 969000 -2601.9362 -2601.9362 -36.963252 -88.216971 -35.927301 13.254516 -2601.9362 0 969100 -2601.9362 -2601.9362 8.3080088 4.2455988 12.819886 7.8585415 -2601.9362 0 969200 -2601.9362 -2601.9362 4.0842281 3.6202437 5.0656833 3.5667572 -2601.9362 0 969300 -2601.9362 -2601.9362 -0.070365486 1.8668035 0.22307355 -2.3009735 -2601.9362 0 969400 -2601.9362 -2601.9362 -0.026072416 -0.10473044 -0.014893835 0.041407023 -2601.9362 0 969500 -2601.9362 -2601.9362 0.022637308 0.01740931 0.0081484253 0.042354189 -2601.9362 0 969600 -2601.9362 -2601.9362 5.3144838e-06 1.068166e-05 1.0502306e-05 -5.2405151e-06 -2601.9362 0 969681 -2601.9362 -2601.9362 3.7253432e-07 -4.7463823e-09 8.8712611e-07 2.3522323e-07 -2601.9362 0 Loop time of 1.75149 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.64426886 -2601.93624561 -2601.93624561 Force two-norm initial, final = 36.8535 6.17472e-10 Force max component initial, final = 34.3999 5.92896e-10 Final line search alpha, max atom move = 1 5.92896e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 71.72 Neigh | 0.24767 | 0.24767 | 0.24767 | 0.0 | 14.14 Comm | 0.073106 | 0.073106 | 0.073106 | 0.0 | 4.17 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.06 Other | | 0.1733 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 202 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 : 969681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969681 -2599.4051 -2599.4051 18985.974 4145.8968 -2326.8853 55138.91 -2599.4051 0 969700 -2599.6895 -2599.6895 -9314.7809 -2818.5094 -9841.6166 -15284.217 -2599.6895 0 969800 -2599.728 -2599.728 -617.21772 -903.51215 -212.00193 -736.13908 -2599.728 0 969900 -2599.7289 -2599.7289 -360.40822 -341.93539 -103.09323 -636.19606 -2599.7289 0 970000 -2599.7289 -2599.7289 -46.015276 -1.566437 -115.38516 -21.094227 -2599.7289 0 970100 -2599.7289 -2599.7289 13.397706 5.2022529 24.169435 10.821429 -2599.7289 0 970200 -2599.7289 -2599.7289 0.020812286 0.1042138 -0.072723893 0.030946954 -2599.7289 0 970300 -2599.7289 -2599.7289 -0.084290323 0.0048934008 -0.082856317 -0.17490805 -2599.7289 0 970400 -2599.7289 -2599.7289 0.0024942561 0.0024546277 0.0025503284 0.0024778122 -2599.7289 0 970500 -2599.7289 -2599.7289 6.3711088e-07 4.2880176e-07 1.2868467e-06 1.9568415e-07 -2599.7289 0 970510 -2599.7289 -2599.7289 3.3829526e-07 9.6796761e-07 7.3392386e-07 -6.8700568e-07 -2599.7289 0 Loop time of 1.67597 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.40512301 -2599.72892132 -2599.72892132 Force two-norm initial, final = 39.1587 9.4967e-10 Force max component initial, final = 36.85 6.4739e-10 Final line search alpha, max atom move = 1 6.4739e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 68.33 Neigh | 0.29991 | 0.29991 | 0.29991 | 0.0 | 17.89 Comm | 0.072277 | 0.072277 | 0.072277 | 0.0 | 4.31 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1574 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 249 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 : 970510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970510 -2597.3073 -2597.3073 18149.576 1474.4963 -1298.6429 54272.876 -2597.3073 0 970600 -2597.6128 -2597.6128 161.44353 62.223409 219.51075 202.59643 -2597.6128 0 970700 -2597.6153 -2597.6153 -438.67981 -655.5495 -291.98833 -368.50159 -2597.6153 0 970800 -2597.6153 -2597.6153 -21.419686 -48.852555 -17.035513 1.6290088 -2597.6153 0 970900 -2597.6153 -2597.6153 1.8377917 1.0317974 8.1762922 -3.6947146 -2597.6153 0 971000 -2597.6153 -2597.6153 -0.70487023 -1.4798546 0.19734635 -0.8321024 -2597.6153 0 971100 -2597.6153 -2597.6153 -0.095831647 0.44456723 0.75009602 -1.4821582 -2597.6153 0 971200 -2597.6153 -2597.6153 -0.025432888 0.55640358 -0.43369685 -0.19900539 -2597.6153 0 971203 -2597.6153 -2597.6153 -0.56154666 -0.25294246 -0.02648726 -1.4052103 -2597.6153 0 Loop time of 1.39275 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.30729096 -2597.61533231 -2597.61533231 Force two-norm initial, final = 38.4087 0.000999797 Force max component initial, final = 36.2943 0.000939655 Final line search alpha, max atom move = 1 0.000939655 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95696 | 0.95696 | 0.95696 | 0.0 | 68.71 Neigh | 0.24311 | 0.24311 | 0.24311 | 0.0 | 17.46 Comm | 0.060146 | 0.060146 | 0.060146 | 0.0 | 4.32 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.1315 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 204 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 : 971203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971203 -2595.4157 -2595.4157 16824.145 73.28692 -606.82076 51005.97 -2595.4157 0 971300 -2595.6829 -2595.6829 -1944.0735 -2756.1288 -2085.5382 -990.55347 -2595.6829 0 971400 -2595.684 -2595.684 82.509755 100.21786 42.702271 104.60913 -2595.684 0 971500 -2595.6841 -2595.6841 -2.4917131 -27.48124 -2.5962524 22.602353 -2595.6841 0 971600 -2595.6841 -2595.6841 7.9834086 5.2929314 6.8203932 11.836901 -2595.6841 0 971700 -2595.6841 -2595.6841 -0.53960416 -2.3209944 -0.099142951 0.80132487 -2595.6841 0 971800 -2595.6841 -2595.6841 0.085266081 0.14484679 -0.0015464819 0.11249793 -2595.6841 0 971900 -2595.6841 -2595.6841 0.013994677 0.010720496 0.019993622 0.011269913 -2595.6841 0 971974 -2595.6841 -2595.6841 -0.00032500987 -0.0003771453 -0.00024194488 -0.00035593942 -2595.6841 0 Loop time of 1.55155 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.41567928 -2595.68407462 -2595.68407462 Force two-norm initial, final = 36.031 7.06478e-07 Force max component initial, final = 34.1311 2.5255e-07 Final line search alpha, max atom move = 1 2.5255e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 69.01 Neigh | 0.26585 | 0.26585 | 0.26585 | 0.0 | 17.13 Comm | 0.066099 | 0.066099 | 0.066099 | 0.0 | 4.26 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1478 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 230 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 : 971974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971974 -2593.7574 -2593.7574 15034.003 -876.58724 -222.75138 46201.348 -2593.7574 0 972000 -2593.9578 -2593.9578 4187.0789 6754.8728 3619.2753 2187.0886 -2593.9578 0 972100 -2593.9766 -2593.9766 -40.196952 83.691755 -154.07508 -50.207526 -2593.9766 0 972200 -2593.9767 -2593.9767 -28.527791 20.599538 -26.031314 -80.151598 -2593.9767 0 972300 -2593.9767 -2593.9767 -16.815322 -12.793584 -8.0496054 -29.602776 -2593.9767 0 972400 -2593.9767 -2593.9767 -0.12080327 -0.44918917 -0.46092592 0.54770529 -2593.9767 0 972500 -2593.9767 -2593.9767 0.046697362 0.088437381 -0.001950806 0.053605512 -2593.9767 0 972600 -2593.9767 -2593.9767 0.13791825 0.18254706 0.023437662 0.20777004 -2593.9767 0 972700 -2593.9767 -2593.9767 -0.00079784255 0.0052431404 -0.008338089 0.00070142098 -2593.9767 0 972800 -2593.9767 -2593.9767 -1.2675998e-06 -3.5092182e-06 4.8021346e-08 -3.4160255e-07 -2593.9767 0 972887 -2593.9767 -2593.9767 -1.6090439e-07 -4.6735246e-07 8.1113195e-08 -9.6473913e-08 -2593.9767 0 Loop time of 1.66367 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.75744582 -2593.9767219 -2593.9767219 Force two-norm initial, final = 32.5987 3.38131e-10 Force max component initial, final = 30.9349 3.13129e-10 Final line search alpha, max atom move = 1 3.13129e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 74.14 Neigh | 0.19358 | 0.19358 | 0.19358 | 0.0 | 11.64 Comm | 0.068808 | 0.068808 | 0.068808 | 0.0 | 4.14 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.06 Other | | 0.1666 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 172 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 : 972887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972887 -2594.1059 -2594.1059 -1019.1446 -239.74145 373.51303 -3191.2055 -2594.1059 0 972900 -2594.1069 -2594.1069 -128.29454 -86.748362 -72.698626 -225.43663 -2594.1069 0 973000 -2594.1071 -2594.1071 -19.228397 -28.478883 -23.707601 -5.4987061 -2594.1071 0 973100 -2594.1071 -2594.1071 2.5044038 -3.9530181 4.8975863 6.5686431 -2594.1071 0 973200 -2594.1071 -2594.1071 -3.6107122 -0.77603669 -4.6853636 -5.3707362 -2594.1071 0 973300 -2594.1071 -2594.1071 0.045270612 -0.19370329 0.39061891 -0.061103783 -2594.1071 0 973400 -2594.1071 -2594.1071 0.047743856 0.025061978 0.11396725 0.0042023364 -2594.1071 0 973500 -2594.1071 -2594.1071 -0.0042945752 0.011976644 -0.013539992 -0.011320378 -2594.1071 0 973600 -2594.1071 -2594.1071 -0.00029747834 0.024771875 -0.0093848106 -0.0162795 -2594.1071 0 973700 -2594.1071 -2594.1071 5.3351136e-06 5.0968212e-06 5.873167e-06 5.0353527e-06 -2594.1071 0 973726 -2594.1071 -2594.1071 -3.9945471e-08 -1.1462248e-07 -1.0703309e-07 1.0181916e-07 -2594.1071 0 Loop time of 1.43642 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.10591397 -2594.10713083 -2594.10713083 Force two-norm initial, final = 2.26934 1.95654e-10 Force max component initial, final = 2.13795 7.67882e-11 Final line search alpha, max atom move = 1 7.67882e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 78.93 Neigh | 0.08976 | 0.08976 | 0.08976 | 0.0 | 6.25 Comm | 0.057431 | 0.057431 | 0.057431 | 0.0 | 4.00 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.07 Other | | 0.1542 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973726 -2592.4668 -2592.4668 12972.978 -1531.6067 -27.357015 40477.898 -2592.4668 0 973800 -2592.6323 -2592.6323 -1867.1369 -777.08297 -2623.7221 -2200.6057 -2592.6323 0 973900 -2592.6351 -2592.6351 -44.561884 -11.125598 3.2658111 -125.82586 -2592.6351 0 974000 -2592.6351 -2592.6351 -20.664365 0.92981318 -41.005978 -21.91693 -2592.6351 0 974100 -2592.6351 -2592.6351 1.1309444 0.76192663 1.9858908 0.64501565 -2592.6351 0 974200 -2592.6351 -2592.6351 -0.33711332 -0.23084665 0.086200484 -0.8666938 -2592.6351 0 974300 -2592.6351 -2592.6351 -0.015208627 -0.031553684 -0.095592565 0.081520368 -2592.6351 0 974378 -2592.6351 -2592.6351 0.0020169542 0.004584087 -0.0013634485 0.0028302241 -2592.6351 0 Loop time of 1.34057 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.46679333 -2592.63514931 -2592.63514931 Force two-norm initial, final = 28.5453 3.73633e-06 Force max component initial, final = 27.117 3.07274e-06 Final line search alpha, max atom move = 1 3.07274e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88827 | 0.88827 | 0.88827 | 0.0 | 66.26 Neigh | 0.27156 | 0.27156 | 0.27156 | 0.0 | 20.26 Comm | 0.057838 | 0.057838 | 0.057838 | 0.0 | 4.31 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.122 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 227 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 : 974378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974378 -2591.2694 -2591.2694 10856.807 -1933.6832 69.284126 34434.821 -2591.2694 0 974400 -2591.3784 -2591.3784 48.87335 -258.62334 -123.11528 528.35867 -2591.3784 0 974500 -2591.3926 -2591.3926 40.263018 -30.116071 -227.29765 378.20277 -2591.3926 0 974600 -2591.3927 -2591.3927 -112.10101 -117.12632 53.042589 -272.21931 -2591.3927 0 974700 -2591.3927 -2591.3927 7.1701374 -10.590865 19.324808 12.776469 -2591.3927 0 974800 -2591.3927 -2591.3927 0.037808439 0.55756112 -0.052852601 -0.3912832 -2591.3927 0 974900 -2591.3927 -2591.3927 -2.2469421 -2.011889 -3.1520578 -1.5768794 -2591.3927 0 975000 -2591.3927 -2591.3927 0.0046242635 0.0020259788 -0.0034144795 0.015261291 -2591.3927 0 975100 -2591.3927 -2591.3927 3.1296545e-05 0.00016551743 5.7060101e-05 -0.00012868789 -2591.3927 0 975200 -2591.3927 -2591.3927 -1.5666522e-07 -2.8723608e-07 1.6436556e-08 -1.9919615e-07 -2591.3927 0 975202 -2591.3927 -2591.3927 -5.0767535e-07 -7.7863698e-07 1.3028794e-07 -8.74677e-07 -2591.3927 0 Loop time of 1.53175 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.26944483 -2591.39273006 -2591.39273006 Force two-norm initial, final = 24.2922 7.97292e-10 Force max component initial, final = 23.0804 5.86263e-10 Final line search alpha, max atom move = 1 5.86263e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 73.44 Neigh | 0.18835 | 0.18835 | 0.18835 | 0.0 | 12.30 Comm | 0.06443 | 0.06443 | 0.06443 | 0.0 | 4.21 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1528 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 166 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 : 975202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975202 -2590.2846 -2590.2846 8874.3115 -2034.3703 153.04584 28504.259 -2590.2846 0 975300 -2590.3696 -2590.3696 -134.836 -604.58543 103.88099 96.196437 -2590.3696 0 975400 -2590.37 -2590.37 -63.211208 -27.640764 -149.09111 -12.901753 -2590.37 0 975500 -2590.37 -2590.37 -5.4464939 -12.745117 -2.3959268 -1.1984376 -2590.37 0 975600 -2590.37 -2590.37 3.9451866 5.322575 -12.779019 19.292004 -2590.37 0 975700 -2590.37 -2590.37 -0.3803086 0.44613796 -0.57699657 -1.0100672 -2590.37 0 975800 -2590.37 -2590.37 0.0065416216 -0.067577371 0.010355817 0.076846419 -2590.37 0 975900 -2590.37 -2590.37 -0.0035255896 -0.018825098 -0.020768634 0.029016963 -2590.37 0 975967 -2590.37 -2590.37 -7.4875392e-07 -0.00012286002 0.00020775601 -8.7142252e-05 -2590.37 0 Loop time of 1.48774 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 = -2590.2845528 -2590.37004415 -2590.37004415 Force two-norm initial, final = 20.1165 3.10184e-07 Force max component initial, final = 19.1139 1.3936e-07 Final line search alpha, max atom move = 1 1.3936e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 72.12 Neigh | 0.20121 | 0.20121 | 0.20121 | 0.0 | 13.52 Comm | 0.062647 | 0.062647 | 0.062647 | 0.0 | 4.21 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.07 Other | | 0.1497 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 166 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 : 975967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975967 -2589.5009 -2589.5009 7050.1942 -1804.4468 194.59276 22760.437 -2589.5009 0 976000 -2589.5513 -2589.5513 79.790393 50.466698 -283.85779 472.76227 -2589.5513 0 976100 -2589.5561 -2589.5561 428.45398 327.80243 392.13627 565.42324 -2589.5561 0 976200 -2589.5561 -2589.5561 -13.541197 -42.005956 -28.531447 29.913812 -2589.5561 0 976300 -2589.5562 -2589.5562 2.8110975 5.2550314 1.0434766 2.1347845 -2589.5562 0 976400 -2589.5562 -2589.5562 -2.4906382 -6.1838873 -5.1286845 3.8406571 -2589.5562 0 976500 -2589.5562 -2589.5562 0.37508573 0.90965821 0.2378549 -0.02225592 -2589.5562 0 976600 -2589.5562 -2589.5562 -0.001122667 0.022148377 -0.0021438052 -0.023372573 -2589.5562 0 976678 -2589.5562 -2589.5562 -0.001129925 -0.0019906369 -0.0003039708 -0.0010951673 -2589.5562 0 Loop time of 1.38553 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.50093274 -2589.55615582 -2589.55615582 Force two-norm initial, final = 16.0647 1.69073e-06 Force max component initial, final = 15.268 1.3358e-06 Final line search alpha, max atom move = 1 1.3358e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99528 | 0.99528 | 0.99528 | 0.0 | 71.83 Neigh | 0.19192 | 0.19192 | 0.19192 | 0.0 | 13.85 Comm | 0.058477 | 0.058477 | 0.058477 | 0.0 | 4.22 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.06 Other | | 0.1388 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 162 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 : 976678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976678 -2588.908 -2588.908 5201.1492 -1514.1948 6.3633993 17111.279 -2588.908 0 976700 -2588.9362 -2588.9362 72.788773 905.64023 -773.46551 86.191599 -2588.9362 0 976800 -2588.94 -2588.94 -208.81617 -252.61819 -221.21585 -152.61446 -2588.94 0 976900 -2588.94 -2588.94 -14.140519 26.914589 -15.445307 -53.89084 -2588.94 0 977000 -2588.94 -2588.94 1.927781 0.14823659 2.9597694 2.675337 -2588.94 0 977100 -2588.94 -2588.94 -0.86840583 3.4976768 -3.1909422 -2.911952 -2588.94 0 977200 -2588.94 -2588.94 -0.33262004 -1.5340453 0.47583794 0.060347238 -2588.94 0 977300 -2588.94 -2588.94 -0.14602463 0.21022726 -0.080394479 -0.56790666 -2588.94 0 977399 -2588.94 -2588.94 0.15970094 0.17512337 0.1339136 0.17006585 -2588.94 0 Loop time of 1.39983 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.90798562 -2588.94001534 -2588.94001534 Force two-norm initial, final = 12.0864 0.00024403 Force max component initial, final = 11.482 0.000117542 Final line search alpha, max atom move = 1 0.000117542 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 71.96 Neigh | 0.19347 | 0.19347 | 0.19347 | 0.0 | 13.82 Comm | 0.058912 | 0.058912 | 0.058912 | 0.0 | 4.21 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.139 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 165 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 : 977399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977399 -2588.4975 -2588.4975 3537.786 -1173.2248 56.291146 11730.292 -2588.4975 0 977400 -2588.4983 -2588.4983 -2580.3036 -2904.7393 -2582.8535 -2253.3181 -2588.4983 0 977500 -2588.5127 -2588.5127 73.081163 140.13567 104.57293 -25.465108 -2588.5127 0 977600 -2588.5128 -2588.5128 -5.3421024 -6.5503063 -11.700745 2.2247435 -2588.5128 0 977700 -2588.5128 -2588.5128 -1.9300841 3.512358 -1.3895682 -7.913042 -2588.5128 0 977800 -2588.5128 -2588.5128 0.042059385 -0.16970774 0.10351022 0.19237568 -2588.5128 0 977900 -2588.5128 -2588.5128 -0.20788228 -0.74920552 -0.0098856251 0.13544431 -2588.5128 0 978000 -2588.5128 -2588.5128 -0.052066395 0.055466578 -0.057894344 -0.15377142 -2588.5128 0 978067 -2588.5128 -2588.5128 0.030813125 -0.052647137 0.089972288 0.055114222 -2588.5128 0 Loop time of 1.29593 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.49745094 -2588.51281879 -2588.51281879 Force two-norm initial, final = 8.2968 0.000118753 Force max component initial, final = 7.87315 6.03965e-05 Final line search alpha, max atom move = 1 6.03965e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.936 | 0.936 | 0.936 | 0.0 | 72.23 Neigh | 0.17523 | 0.17523 | 0.17523 | 0.0 | 13.52 Comm | 0.054056 | 0.054056 | 0.054056 | 0.0 | 4.17 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.1296 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 138 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 : 978067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978067 -2588.2636 -2588.2636 1951.7963 -678.69286 -61.018155 6595.0999 -2588.2636 0 978100 -2588.2683 -2588.2683 123.35728 503.26921 -721.02758 587.83021 -2588.2683 0 978200 -2588.2686 -2588.2686 -17.881865 -43.382276 -54.30502 44.0417 -2588.2686 0 978300 -2588.2686 -2588.2686 -0.49558995 -7.6065748 -2.9285485 9.0483534 -2588.2686 0 978400 -2588.2686 -2588.2686 2.4671836 -0.37362039 3.7361228 4.0390482 -2588.2686 0 978500 -2588.2686 -2588.2686 0.027895633 -0.080652676 0.44423468 -0.27989511 -2588.2686 0 978600 -2588.2686 -2588.2686 -0.32513222 -0.43633643 0.22745706 -0.7665173 -2588.2686 0 978700 -2588.2686 -2588.2686 -0.012694288 -0.076431616 -0.04564536 0.083994112 -2588.2686 0 978712 -2588.2686 -2588.2686 0.0072133472 0.013078774 0.045749401 -0.037188133 -2588.2686 0 Loop time of 1.24589 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.26358239 -2588.26859104 -2588.26859104 Force two-norm initial, final = 4.66954 5.24929e-05 Force max component initial, final = 4.42723 3.07137e-05 Final line search alpha, max atom move = 1 3.07137e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91111 | 0.91111 | 0.91111 | 0.0 | 73.13 Neigh | 0.1555 | 0.1555 | 0.1555 | 0.0 | 12.48 Comm | 0.051788 | 0.051788 | 0.051788 | 0.0 | 4.16 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.1265 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 124 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 : 978712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978712 -2588.203 -2588.203 678.8599 109.63894 26.386845 1900.5539 -2588.203 0 978800 -2588.2034 -2588.2034 22.043771 74.897693 58.48182 -67.248201 -2588.2034 0 978900 -2588.2034 -2588.2034 0.15153299 -0.14962133 -0.18106551 0.7852858 -2588.2034 0 979000 -2588.2034 -2588.2034 0.27012175 1.1195522 0.35712681 -0.66631377 -2588.2034 0 979100 -2588.2034 -2588.2034 -0.74646175 -0.083166095 -0.59906086 -1.5571583 -2588.2034 0 979200 -2588.2034 -2588.2034 -0.018841273 -0.087880119 0.012477527 0.018878773 -2588.2034 0 979300 -2588.2034 -2588.2034 -0.0023296382 0.0047214535 -0.0015523697 -0.010157998 -2588.2034 0 979365 -2588.2034 -2588.2034 0.00013612945 6.8244277e-05 0.00011932025 0.00022082381 -2588.2034 0 Loop time of 1.14377 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.20299275 -2588.20338593 -2588.20338593 Force two-norm initial, final = 1.33449 2.32903e-07 Force max component initial, final = 1.27594 1.48251e-07 Final line search alpha, max atom move = 1 1.48251e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89894 | 0.89894 | 0.89894 | 0.0 | 78.59 Neigh | 0.079507 | 0.079507 | 0.079507 | 0.0 | 6.95 Comm | 0.044862 | 0.044862 | 0.044862 | 0.0 | 3.92 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.06 Other | | 0.1196 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979365 -2588.3133 -2588.3133 -889.80578 291.10599 -2.829713 -2957.6936 -2588.3133 0 979400 -2588.3143 -2588.3143 12.604895 -36.53781 69.106094 5.2464008 -2588.3143 0 979500 -2588.3143 -2588.3143 -5.6478587 -0.89698909 -15.1642 -0.88238659 -2588.3143 0 979600 -2588.3143 -2588.3143 -1.1714082 -1.4602886 -1.5289142 -0.52502183 -2588.3143 0 979700 -2588.3143 -2588.3143 0.45796364 0.91849509 0.19989547 0.25550036 -2588.3143 0 979800 -2588.3143 -2588.3143 -0.16158552 -0.042957534 -0.3516449 -0.090154112 -2588.3143 0 979900 -2588.3143 -2588.3143 -0.0013137724 -0.00024566051 0.0029790898 -0.0066747466 -2588.3143 0 980000 -2588.3143 -2588.3143 0.00027124747 6.6904708e-05 0.000411352 0.00033548569 -2588.3143 0 980100 -2588.3143 -2588.3143 -4.9637813e-08 -1.6374586e-07 -6.2685429e-07 6.4168671e-07 -2588.3143 0 980194 -2588.3143 -2588.3143 -1.5487429e-07 -5.7014318e-08 -3.1787752e-07 -8.9731022e-08 -2588.3143 0 Loop time of 1.51779 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.31328411 -2588.31431487 -2588.31431487 Force two-norm initial, final = 2.0915 2.27465e-10 Force max component initial, final = 1.98572 2.13406e-10 Final line search alpha, max atom move = 1 2.13406e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1848 | 1.1848 | 1.1848 | 0.0 | 78.06 Neigh | 0.11024 | 0.11024 | 0.11024 | 0.0 | 7.26 Comm | 0.059745 | 0.059745 | 0.059745 | 0.0 | 3.94 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.06 Other | | 0.1618 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980194 -2588.597 -2588.597 -2306.1093 709.29599 -11.664319 -7615.9596 -2588.597 0 980200 -2588.6016 -2588.6016 -2826.6047 -2206.0262 -3718.9938 -2554.794 -2588.6016 0 980300 -2588.6039 -2588.6039 170.23729 343.88435 573.05048 -406.22294 -2588.6039 0 980400 -2588.604 -2588.604 -5.6864155 -1.139145 -15.487414 -0.43268711 -2588.604 0 980500 -2588.604 -2588.604 -11.376692 -20.32503 -6.3556114 -7.449436 -2588.604 0 980600 -2588.604 -2588.604 -0.0084742836 -0.23318767 -0.17097753 0.37874234 -2588.604 0 980700 -2588.604 -2588.604 -0.22111372 -0.52369618 -0.072554241 -0.067090738 -2588.604 0 980800 -2588.604 -2588.604 -0.028099527 -0.042424098 -0.0056820884 -0.036192395 -2588.604 0 980900 -2588.604 -2588.604 -0.011606506 -0.013707821 -0.013059842 -0.0080518554 -2588.604 0 980939 -2588.604 -2588.604 0.0039221849 0.0022307275 0.009073775 0.00046205226 -2588.604 0 Loop time of 1.45679 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.59702521 -2588.60395879 -2588.60395879 Force two-norm initial, final = 5.38047 6.29922e-06 Force max component initial, final = 5.11293 6.091e-06 Final line search alpha, max atom move = 1 6.091e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 73.45 Neigh | 0.1797 | 0.1797 | 0.1797 | 0.0 | 12.34 Comm | 0.05937 | 0.05937 | 0.05937 | 0.0 | 4.08 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1466 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62605 ave 62605 max 62605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62605 Ave neighs/atom = 539.698 Neighbor list builds = 144 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 : 980939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980939 -2589.0591 -2589.0591 -3897.6621 882.30102 -239.05791 -12336.229 -2589.0591 0 981000 -2589.0769 -2589.0769 -1312.6652 -1200.3573 -1380.2826 -1357.3558 -2589.0769 0 981100 -2589.0775 -2589.0775 -35.248215 -35.777744 -62.438443 -7.5284584 -2589.0775 0 981200 -2589.0775 -2589.0775 -7.4688644 -6.6973748 -10.325738 -5.3834801 -2589.0775 0 981300 -2589.0775 -2589.0775 -0.21043049 -3.7257492 1.2230385 1.8714193 -2589.0775 0 981400 -2589.0775 -2589.0775 0.10691475 0.40248547 0.0973626 -0.17910381 -2589.0775 0 981500 -2589.0775 -2589.0775 0.0029616592 0.022653973 0.03457121 -0.048340206 -2589.0775 0 981600 -2589.0775 -2589.0775 0.00089753346 -0.00091839847 0.0020388377 0.0015721612 -2589.0775 0 981624 -2589.0775 -2589.0775 0.00010734609 -0.00091549914 -0.0014462005 0.0026837379 -2589.0775 0 Loop time of 1.33204 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.05914947 -2589.07749126 -2589.07749126 Force two-norm initial, final = 8.69712 2.15123e-06 Force max component initial, final = 8.28092 1.80149e-06 Final line search alpha, max atom move = 1 1.80149e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9544 | 0.9544 | 0.9544 | 0.0 | 71.65 Neigh | 0.19214 | 0.19214 | 0.19214 | 0.0 | 14.42 Comm | 0.055825 | 0.055825 | 0.055825 | 0.0 | 4.19 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1286 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 160 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 : 981624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981624 -2589.7067 -2589.7067 -5048.101 1408.0507 48.561942 -16600.916 -2589.7067 0 981700 -2589.7409 -2589.7409 -384.62047 -966.12265 259.83538 -447.57414 -2589.7409 0 981800 -2589.7413 -2589.7413 1.8286866 5.251628 -2.9345122 3.168944 -2589.7413 0 981900 -2589.7413 -2589.7413 -21.445328 13.911501 -52.050498 -26.196986 -2589.7413 0 982000 -2589.7413 -2589.7413 0.12193055 -2.410303 4.355627 -1.5795324 -2589.7413 0 982100 -2589.7413 -2589.7413 -0.81490434 0.031870779 -1.4175123 -1.0590715 -2589.7413 0 982200 -2589.7413 -2589.7413 -0.10768329 0.029202179 -0.11831417 -0.23393788 -2589.7413 0 982300 -2589.7413 -2589.7413 -0.0085110804 0.00059991402 -0.010961664 -0.015171491 -2589.7413 0 982400 -2589.7413 -2589.7413 -1.2812015e-06 -1.3078998e-06 2.9095944e-06 -5.445299e-06 -2589.7413 0 982444 -2589.7413 -2589.7413 4.9570121e-07 7.0819975e-07 3.5702358e-07 4.2188029e-07 -2589.7413 0 Loop time of 1.63005 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.70665258 -2589.74134753 -2589.74134753 Force two-norm initial, final = 11.7296 6.05663e-10 Force max component initial, final = 11.1416 4.75171e-10 Final line search alpha, max atom move = 1 4.75171e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 72.96 Neigh | 0.20757 | 0.20757 | 0.20757 | 0.0 | 12.73 Comm | 0.067337 | 0.067337 | 0.067337 | 0.0 | 4.13 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.1647 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 166 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 : 982444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982444 -2590.5489 -2590.5489 -6583.4054 1577.3843 -89.785933 -21237.815 -2590.5489 0 982500 -2590.6039 -2590.6039 -495.31125 186.08132 -623.91375 -1048.1013 -2590.6039 0 982600 -2590.606 -2590.606 -124.82585 15.242995 -126.38592 -263.33462 -2590.606 0 982700 -2590.606 -2590.606 -41.843745 -21.952961 -109.67474 6.0964708 -2590.606 0 982800 -2590.606 -2590.606 -4.0313405 -4.3245684 -5.1156254 -2.6538278 -2590.606 0 982900 -2590.606 -2590.606 -11.323784 -14.690034 -7.1485188 -12.132799 -2590.606 0 982979 -2590.606 -2590.606 0.38744113 1.0077768 0.28875925 -0.13421263 -2590.606 0 Loop time of 1.17395 on 1 procs for 535 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 = -2590.54886275 -2590.60604069 -2590.60604069 Force two-norm initial, final = 14.9867 0.000884491 Force max component initial, final = 14.2499 0.000675947 Final line search alpha, max atom move = 1 0.000675947 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75931 | 0.75931 | 0.75931 | 0.0 | 64.68 Neigh | 0.25856 | 0.25856 | 0.25856 | 0.0 | 22.02 Comm | 0.0512 | 0.0512 | 0.0512 | 0.0 | 4.36 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.104 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 218 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 : 982979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982979 -2591.5967 -2591.5967 -8097.4576 1575.1561 -107.74174 -25759.787 -2591.5967 0 983000 -2591.6725 -2591.6725 1287.6434 919.19868 1301.1661 1642.5655 -2591.6725 0 983100 -2591.6817 -2591.6817 106.12004 -29.88049 135.75191 212.48871 -2591.6817 0 983200 -2591.6819 -2591.6819 -16.21677 -25.876842 -5.1056034 -17.667865 -2591.6819 0 983300 -2591.682 -2591.682 9.7209002 15.659898 6.3129507 7.1898518 -2591.682 0 983400 -2591.682 -2591.682 -0.17597183 0.062223249 -0.36500735 -0.22513139 -2591.682 0 983500 -2591.682 -2591.682 -0.00093838492 0.030442544 -0.026920392 -0.0063373064 -2591.682 0 983600 -2591.682 -2591.682 -0.00034499715 0.0028981895 0.00031428692 -0.0042474678 -2591.682 0 983620 -2591.682 -2591.682 -0.0012405402 2.006755e-05 0.00041571884 -0.0041574071 -2591.682 0 Loop time of 1.22866 on 1 procs for 641 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 = -2591.5967454 -2591.68195702 -2591.68195702 Force two-norm initial, final = 18.1637 2.88787e-06 Force max component initial, final = 17.2784 2.78858e-06 Final line search alpha, max atom move = 1 2.78858e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88984 | 0.88984 | 0.88984 | 0.0 | 72.42 Neigh | 0.16654 | 0.16654 | 0.16654 | 0.0 | 13.55 Comm | 0.051071 | 0.051071 | 0.051071 | 0.0 | 4.16 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.1203 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 146 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 : 983620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983620 -2592.8613 -2592.8613 -9490.5348 1599.3866 -3.4984998 -30067.493 -2592.8613 0 983700 -2592.9783 -2592.9783 -120.10033 -199.02711 68.43936 -229.71325 -2592.9783 0 983800 -2592.98 -2592.98 -62.188787 370.64105 -162.54275 -394.66467 -2592.98 0 983900 -2592.9801 -2592.9801 -8.140272 -7.6603988 -9.629419 -7.1309982 -2592.9801 0 984000 -2592.9801 -2592.9801 -3.2195419 -3.2521402 -5.6385837 -0.7679018 -2592.9801 0 984100 -2592.9801 -2592.9801 -1.7573247 -3.1781143 0.42543318 -2.5192929 -2592.9801 0 984200 -2592.9801 -2592.9801 -0.032548144 0.84334876 -1.1189817 0.17798853 -2592.9801 0 984300 -2592.9801 -2592.9801 -0.011377212 -0.77801499 0.30445404 0.43942932 -2592.9801 0 984400 -2592.9801 -2592.9801 -0.00015310871 -0.0010650446 -0.00013191377 0.00073763221 -2592.9801 0 984475 -2592.9801 -2592.9801 7.3959965e-05 5.9094816e-05 0.000110957 5.182808e-05 -2592.9801 0 Loop time of 1.68292 on 1 procs for 855 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 = -2592.8613485 -2592.98006694 -2592.98006694 Force two-norm initial, final = 21.2015 1.00431e-07 Force max component initial, final = 20.1598 7.43646e-08 Final line search alpha, max atom move = 1 7.43646e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 71.43 Neigh | 0.24646 | 0.24646 | 0.24646 | 0.0 | 14.64 Comm | 0.070217 | 0.070217 | 0.070217 | 0.0 | 4.17 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.06 Other | | 0.1628 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 210 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 : 984475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984475 -2594.3519 -2594.3519 -10957.694 1266.4807 25.227973 -34164.792 -2594.3519 0 984500 -2594.4964 -2594.4964 -704.60389 -1109.3925 -2416.8001 1412.381 -2594.4964 0 984600 -2594.5081 -2594.5081 815.74688 1456.0283 1007.0736 -15.861275 -2594.5081 0 984700 -2594.5087 -2594.5087 -23.418726 -63.520886 18.77389 -25.509181 -2594.5087 0 984800 -2594.5087 -2594.5087 -4.1975868 9.9879825 0.011309817 -22.592053 -2594.5087 0 984900 -2594.5087 -2594.5087 -31.20083 -60.457715 -11.030963 -22.113811 -2594.5087 0 985000 -2594.5087 -2594.5087 0.0055551594 0.00055064133 0.08075771 -0.064642873 -2594.5087 0 985100 -2594.5087 -2594.5087 0.0086970222 -0.037633675 0.10965557 -0.045930827 -2594.5087 0 985200 -2594.5087 -2594.5087 0.000235891 0.00022968284 0.00030288076 0.00017510939 -2594.5087 0 985300 -2594.5087 -2594.5087 -7.0039259e-08 -2.9816465e-07 1.6220432e-07 -7.415745e-08 -2594.5087 0 985324 -2594.5087 -2594.5087 -2.6495306e-08 7.147281e-08 -1.8780836e-07 3.684963e-08 -2594.5087 0 Loop time of 1.73966 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.35194042 -2594.50874905 -2594.50874905 Force two-norm initial, final = 24.0895 1.70103e-10 Force max component initial, final = 22.8965 1.25806e-10 Final line search alpha, max atom move = 1 1.25806e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 70.51 Neigh | 0.27273 | 0.27273 | 0.27273 | 0.0 | 15.68 Comm | 0.072303 | 0.072303 | 0.072303 | 0.0 | 4.16 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.06 Other | | 0.1667 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 220 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 : 985324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985324 -2596.0701 -2596.0701 -12506.105 474.91549 102.73002 -38095.96 -2596.0701 0 985400 -2596.2643 -2596.2643 2073.829 2246.0415 446.72419 3528.7212 -2596.2643 0 985500 -2596.268 -2596.268 -14.672239 -71.216311 76.337705 -49.13811 -2596.268 0 985600 -2596.2681 -2596.2681 -96.231462 -173.91838 29.517712 -144.29372 -2596.2681 0 985700 -2596.2681 -2596.2681 -14.094777 -50.727433 30.19973 -21.756628 -2596.2681 0 985800 -2596.2681 -2596.2681 17.511165 20.704748 15.665789 16.162957 -2596.2681 0 985900 -2596.2681 -2596.2681 -4.2590412 -4.1770081 -4.0646964 -4.5354191 -2596.2681 0 986000 -2596.2681 -2596.2681 0.56074924 0.45250947 1.1456772 0.084061059 -2596.2681 0 986100 -2596.2681 -2596.2681 -0.10421503 -0.052065053 -0.086440536 -0.17413949 -2596.2681 0 986200 -2596.2681 -2596.2681 -0.0078393406 0.00070930381 -0.020316672 -0.0039106531 -2596.2681 0 986300 -2596.2681 -2596.2681 9.5009295e-06 -0.00022601868 0.00014469446 0.00010982701 -2596.2681 0 986400 -2596.2681 -2596.2681 3.8850123e-06 4.003585e-06 4.203782e-06 3.4476699e-06 -2596.2681 0 986483 -2596.2681 -2596.2681 -1.0897889e-07 -2.0712689e-07 -3.2723954e-07 2.0742977e-07 -2596.2681 0 Loop time of 2.20543 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.07009581 -2596.26811842 -2596.26811842 Force two-norm initial, final = 26.8512 2.9816e-10 Force max component initial, final = 25.5177 2.19081e-10 Final line search alpha, max atom move = 1 2.19081e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.611 | 1.611 | 1.611 | 0.0 | 73.05 Neigh | 0.28737 | 0.28737 | 0.28737 | 0.0 | 13.03 Comm | 0.091164 | 0.091164 | 0.091164 | 0.0 | 4.13 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.06 Other | | 0.2142 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 240 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 : 986483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986483 -2598.0005 -2598.0005 -13551.346 -320.04891 488.99604 -40822.984 -2598.0005 0 986500 -2598.199 -2598.199 592.69635 1410.7309 -81.204099 448.56227 -2598.199 0 986600 -2598.2348 -2598.2348 -784.64269 -1456.1307 -369.75908 -528.03832 -2598.2348 0 986700 -2598.2352 -2598.2352 100.52311 246.03596 -178.4452 233.97856 -2598.2352 0 986800 -2598.2352 -2598.2352 28.256303 32.290535 30.670873 21.8075 -2598.2352 0 986900 -2598.2352 -2598.2352 1.9399581 18.423923 -9.5749891 -3.0290597 -2598.2352 0 987000 -2598.2352 -2598.2352 -0.085082135 -0.15737442 -0.081183736 -0.01668825 -2598.2352 0 987100 -2598.2352 -2598.2352 -0.0011834727 0.0038314277 -0.0018604959 -0.0055213498 -2598.2352 0 987200 -2598.2352 -2598.2352 3.6963879e-07 1.8373794e-06 -1.3321146e-06 6.0365156e-07 -2598.2352 0 987282 -2598.2352 -2598.2352 -1.1418654e-08 -5.4117528e-09 9.1581641e-09 -3.8002374e-08 -2598.2352 0 Loop time of 1.60891 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2598.00052836 -2598.23522814 -2598.23522814 Force two-norm initial, final = 28.8144 5.09602e-11 Force max component initial, final = 27.3285 2.54414e-11 Final line search alpha, max atom move = 1 2.54414e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 70.53 Neigh | 0.25318 | 0.25318 | 0.25318 | 0.0 | 15.74 Comm | 0.067257 | 0.067257 | 0.067257 | 0.0 | 4.18 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.06 Other | | 0.1526 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 209 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 : 987282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987282 -2600.0933 -2600.0933 -14398.686 -1727.6058 995.90124 -42464.354 -2600.0933 0 987300 -2600.3143 -2600.3143 -1541.9252 -650.35101 -782.71303 -3192.7116 -2600.3143 0 987400 -2600.3533 -2600.3533 79.393195 161.2272 -65.830314 142.7827 -2600.3533 0 987500 -2600.3542 -2600.3542 -123.44107 -104.19976 -30.786333 -235.33711 -2600.3542 0 987600 -2600.3543 -2600.3543 34.071968 -7.7031828 104.16041 5.7586742 -2600.3543 0 987700 -2600.3543 -2600.3543 -0.073620342 0.0074123257 0.1646195 -0.39289285 -2600.3543 0 987800 -2600.3543 -2600.3543 -0.54151639 -1.6693794 0.21532133 -0.17049108 -2600.3543 0 987900 -2600.3543 -2600.3543 -0.11880957 -0.30866876 0.019931361 -0.067691311 -2600.3543 0 988000 -2600.3543 -2600.3543 -0.0061775449 0.0019058917 -0.007108752 -0.013329774 -2600.3543 0 988011 -2600.3543 -2600.3543 0.0045947319 -0.012285885 0.044738885 -0.018668804 -2600.3543 0 Loop time of 1.46672 on 1 procs for 729 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 = -2600.0933095 -2600.35426074 -2600.35426074 Force two-norm initial, final = 30.0302 3.36335e-05 Force max component initial, final = 28.4099 2.99141e-05 Final line search alpha, max atom move = 1 2.99141e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 69.12 Neigh | 0.2541 | 0.2541 | 0.2541 | 0.0 | 17.32 Comm | 0.062304 | 0.062304 | 0.062304 | 0.0 | 4.25 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.1355 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 211 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 : 988011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988011 -2602.2526 -2602.2526 -14448.474 -3379.5802 1966.1272 -41931.97 -2602.2526 0 988100 -2602.5095 -2602.5095 806.21544 216.91402 1328.6513 873.08101 -2602.5095 0 988200 -2602.511 -2602.511 22.588792 174.83556 32.140236 -139.20942 -2602.511 0 988300 -2602.511 -2602.511 28.252295 89.927016 -14.450739 9.2806099 -2602.511 0 988400 -2602.511 -2602.511 6.377267 7.927558 4.5703424 6.6339005 -2602.511 0 988500 -2602.511 -2602.511 -0.95122793 34.874804 -26.0297 -11.698788 -2602.511 0 988600 -2602.511 -2602.511 0.020384807 -0.50738959 2.229712 -1.661168 -2602.511 0 988700 -2602.511 -2602.511 -0.0042402562 -0.12464998 0.26992444 -0.15799523 -2602.511 0 988800 -2602.511 -2602.511 -0.0019885932 0.0017860897 -0.014942852 0.007190983 -2602.511 0 988848 -2602.511 -2602.511 -0.0041781057 -0.0061619211 -0.0015232079 -0.0048491881 -2602.511 0 Loop time of 1.68185 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.25256729 -2602.5110174 -2602.5110174 Force two-norm initial, final = 29.778 5.51119e-06 Force max component initial, final = 28.0359 4.11696e-06 Final line search alpha, max atom move = 1 4.11696e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 69.21 Neigh | 0.28968 | 0.28968 | 0.28968 | 0.0 | 17.22 Comm | 0.071366 | 0.071366 | 0.071366 | 0.0 | 4.24 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.06 Other | | 0.1557 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 247 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 : 988848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988848 -2604.2994 -2604.2994 -13548.311 -5529.9092 3263.5291 -38378.553 -2604.2994 0 988900 -2604.507 -2604.507 1283.9204 244.00711 3820.9679 -213.21381 -2604.507 0 989000 -2604.5185 -2604.5185 -174.82789 -416.09661 232.26026 -340.64731 -2604.5185 0 989100 -2604.5187 -2604.5187 154.50772 231.61878 -31.073386 262.97777 -2604.5187 0 989200 -2604.5187 -2604.5187 -4.5151495 -6.978736 0.2192637 -6.7859762 -2604.5187 0 989300 -2604.5187 -2604.5187 -1.7278849 -3.5079783 -2.3950689 0.71939245 -2604.5187 0 989400 -2604.5187 -2604.5187 -4.9327877 -1.9680611 -7.0565837 -5.7737184 -2604.5187 0 989500 -2604.5187 -2604.5187 -0.28657603 -0.39590088 -0.28355057 -0.18027664 -2604.5187 0 989600 -2604.5187 -2604.5187 0.0023838476 0.019589684 -0.0089676508 -0.0034704908 -2604.5187 0 989700 -2604.5187 -2604.5187 3.0489175e-06 -7.3738964e-06 1.6350839e-06 1.4885565e-05 -2604.5187 0 989749 -2604.5187 -2604.5187 -2.5328499e-06 -9.7579223e-07 -1.947045e-06 -4.6757126e-06 -2604.5187 0 Loop time of 1.86711 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.29941625 -2604.51872559 -2604.51872559 Force two-norm initial, final = 27.5136 3.64906e-09 Force max component initial, final = 25.6447 3.12469e-09 Final line search alpha, max atom move = 1 3.12469e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.299 | 1.299 | 1.299 | 0.0 | 69.58 Neigh | 0.31183 | 0.31183 | 0.31183 | 0.0 | 16.70 Comm | 0.078817 | 0.078817 | 0.078817 | 0.0 | 4.22 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.06 Other | | 0.1761 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 253 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 : 989749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989749 -2605.9938 -2605.9938 -11022.872 -7671.5739 5201.321 -30598.364 -2605.9938 0 989800 -2606.1248 -2606.1248 62.190259 6248.7743 -3681.4105 -2380.793 -2606.1248 0 989900 -2606.1333 -2606.1333 -151.63939 84.860336 -357.13784 -182.64066 -2606.1333 0 990000 -2606.1334 -2606.1334 14.483936 31.688813 18.701499 -6.9385037 -2606.1334 0 990100 -2606.1334 -2606.1334 2.5692125 5.4011079 0.49299031 1.8135394 -2606.1334 0 990200 -2606.1334 -2606.1334 -0.054927083 -1.841797 2.0271445 -0.35012872 -2606.1334 0 990300 -2606.1334 -2606.1334 0.16230692 0.017971578 0.24167783 0.22727136 -2606.1334 0 990400 -2606.1334 -2606.1334 0.019786034 0.024833035 0.033824258 0.00070081029 -2606.1334 0 990500 -2606.1334 -2606.1334 -1.4128575e-05 0.0017701035 -0.001433943 -0.00037854624 -2606.1334 0 990549 -2606.1334 -2606.1334 2.4137779e-06 6.0420658e-06 8.958791e-06 -7.7595231e-06 -2606.1334 0 Loop time of 1.60779 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.99381757 -2606.13343456 -2606.13343456 Force two-norm initial, final = 22.5688 8.91131e-09 Force max component initial, final = 20.4349 5.97983e-09 Final line search alpha, max atom move = 1 5.97983e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 69.82 Neigh | 0.2659 | 0.2659 | 0.2659 | 0.0 | 16.54 Comm | 0.067306 | 0.067306 | 0.067306 | 0.0 | 4.19 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1508 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 221 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 : 990549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990549 -2607.0763 -2607.0763 -7490.0616 -10047.456 7187.4341 -19610.162 -2607.0763 0 990600 -2607.1284 -2607.1284 -1395.9358 -1269.0375 -4443.6197 1524.8497 -2607.1284 0 990700 -2607.1309 -2607.1309 -18.190862 -34.980488 -13.824143 -5.7679558 -2607.1309 0 990800 -2607.131 -2607.131 -9.2045357 -52.117514 2.2500947 22.253812 -2607.131 0 990900 -2607.131 -2607.131 3.5540091 -1.4370732 12.845963 -0.74686285 -2607.131 0 991000 -2607.131 -2607.131 0.82414581 -0.25448782 2.2170789 0.50984634 -2607.131 0 991100 -2607.131 -2607.131 -0.20253561 -1.0283506 0.57027041 -0.14952662 -2607.131 0 991200 -2607.131 -2607.131 0.49524283 0.59164389 0.1673244 0.72676019 -2607.131 0 991204 -2607.131 -2607.131 -0.40343169 -0.40443829 -0.56510472 -0.24075207 -2607.131 0 Loop time of 1.26769 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.07626859 -2607.13097362 -2607.13097362 Force two-norm initial, final = 16.1474 0.00057023 Force max component initial, final = 13.0912 0.00037707 Final line search alpha, max atom move = 1 0.00037707 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9072 | 0.9072 | 0.9072 | 0.0 | 71.56 Neigh | 0.18628 | 0.18628 | 0.18628 | 0.0 | 14.69 Comm | 0.052596 | 0.052596 | 0.052596 | 0.0 | 4.15 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.1207 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 158 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 : 991204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991204 -2607.4109 -2607.4109 -2118.6046 -10316.363 9428.5739 -5468.025 -2607.4109 0 991300 -2607.4167 -2607.4167 -129.42594 -265.12372 87.731329 -210.88542 -2607.4167 0 991400 -2607.4167 -2607.4167 6.9471099 12.246431 4.9180637 3.6768348 -2607.4167 0 991500 -2607.4167 -2607.4167 -0.5190204 -0.28294868 -0.65667532 -0.6174372 -2607.4167 0 991600 -2607.4167 -2607.4167 -0.68250154 -0.71475962 0.59827951 -1.9310245 -2607.4167 0 991633 -2607.4167 -2607.4167 0.41462281 0.5863719 1.7666693 -1.1091728 -2607.4167 0 Loop time of 0.866826 on 1 procs for 429 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 = -2607.4109187 -2607.41670034 -2607.41670034 Force two-norm initial, final = 10.1043 0.00148832 Force max component initial, final = 6.88515 0.0011787 Final line search alpha, max atom move = 1 0.0011787 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60342 | 0.60342 | 0.60342 | 0.0 | 69.61 Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 16.74 Comm | 0.036572 | 0.036572 | 0.036572 | 0.0 | 4.22 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.06 Other | | 0.08114 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 122 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 : 991633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991633 -2607.0746 -2607.0746 2484.9993 -10090.613 10689.673 6855.9373 -2607.0746 0 991700 -2607.0825 -2607.0825 60.183958 -61.496566 169.26476 72.783682 -2607.0825 0 991800 -2607.0826 -2607.0826 -3.6202513 -7.4664867 -2.1767707 -1.2174965 -2607.0826 0 991900 -2607.0826 -2607.0826 1.8546836 1.6303964 -1.6791394 5.6127938 -2607.0826 0 992000 -2607.0826 -2607.0826 0.063264541 -1.0924112 0.11391707 1.1682878 -2607.0826 0 992100 -2607.0826 -2607.0826 0.00073697977 0.00050077809 -0.0014262255 0.0031363867 -2607.0826 0 992200 -2607.0826 -2607.0826 3.8783402e-05 -7.0514865e-05 5.1461425e-05 0.00013540365 -2607.0826 0 992300 -2607.0826 -2607.0826 8.8884399e-05 0.00014352697 8.8689706e-05 3.443652e-05 -2607.0826 0 992320 -2607.0826 -2607.0826 3.3521286e-06 -1.2791756e-06 4.9636325e-06 6.3719289e-06 -2607.0826 0 Loop time of 1.31491 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.07459345 -2607.08262452 -2607.08262452 Force two-norm initial, final = 10.9534 1.78411e-08 Force max component initial, final = 7.1338 4.25221e-09 Final line search alpha, max atom move = 1 4.25221e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98574 | 0.98574 | 0.98574 | 0.0 | 74.97 Neigh | 0.14119 | 0.14119 | 0.14119 | 0.0 | 10.74 Comm | 0.053458 | 0.053458 | 0.053458 | 0.0 | 4.07 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.06 Other | | 0.1335 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 120 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 : 992320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992320 -2606.3134 -2606.3134 5915.1576 -8917.8519 11142.244 15521.08 -2606.3134 0 992400 -2606.3453 -2606.3453 -36.350695 193.4955 -357.31523 54.767644 -2606.3453 0 992500 -2606.3456 -2606.3456 25.792473 33.336662 29.078785 14.961973 -2606.3456 0 992600 -2606.3457 -2606.3457 1.9374197 3.9234244 3.3829687 -1.494134 -2606.3457 0 992700 -2606.3457 -2606.3457 -0.50072478 -2.3308763 -3.0813047 3.9100067 -2606.3457 0 992800 -2606.3457 -2606.3457 0.70325739 0.43620188 -0.05854033 1.7321106 -2606.3457 0 992900 -2606.3457 -2606.3457 -0.021865059 -0.11682327 -0.24820284 0.29943093 -2606.3457 0 993000 -2606.3457 -2606.3457 -0.1757579 -0.12527209 0.32659272 -0.72859432 -2606.3457 0 993100 -2606.3457 -2606.3457 0.014118495 -0.039827669 0.038265733 0.043917422 -2606.3457 0 993200 -2606.3457 -2606.3457 7.0568431e-06 4.9098581e-06 7.7622329e-06 8.4984383e-06 -2606.3457 0 993300 -2606.3457 -2606.3457 6.5974882e-08 5.5082316e-09 1.6259778e-07 2.9818632e-08 -2606.3457 0 993364 -2606.3457 -2606.3457 2.7062093e-07 -1.08485e-07 2.4455644e-07 6.7579135e-07 -2606.3457 0 Loop time of 1.9907 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.31341624 -2606.34566163 -2606.34566163 Force two-norm initial, final = 14.5611 5.00659e-10 Force max component initial, final = 10.3589 4.51007e-10 Final line search alpha, max atom move = 1 4.51007e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4991 | 1.4991 | 1.4991 | 0.0 | 75.30 Neigh | 0.20569 | 0.20569 | 0.20569 | 0.0 | 10.33 Comm | 0.080352 | 0.080352 | 0.080352 | 0.0 | 4.04 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.06 Other | | 0.2041 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 174 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 : 993364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993364 -2605.3863 -2605.3863 7267.2415 -7550.4789 9988.9449 19363.258 -2605.3863 0 993400 -2605.432 -2605.432 -1388.129 1081.3258 -2872.595 -2373.1177 -2605.432 0 993500 -2605.4345 -2605.4345 33.457562 55.334694 1.5833378 43.454655 -2605.4345 0 993600 -2605.4346 -2605.4346 -1.1197455 -17.756285 8.7753954 5.6216529 -2605.4346 0 993700 -2605.4346 -2605.4346 -4.4201453 -2.2821479 -15.550911 4.5726227 -2605.4346 0 993800 -2605.4346 -2605.4346 1.9076294 2.0236276 2.6193996 1.0798609 -2605.4346 0 993900 -2605.4346 -2605.4346 -0.061702659 -0.030204866 -0.048387944 -0.10651517 -2605.4346 0 994000 -2605.4346 -2605.4346 -0.00074503241 -0.00053479868 -0.0013401445 -0.000360154 -2605.4346 0 994100 -2605.4346 -2605.4346 6.5528465e-08 6.6238358e-06 -1.9135845e-05 1.2708594e-05 -2605.4346 0 994174 -2605.4346 -2605.4346 3.7848144e-07 -3.794097e-07 -1.4838553e-06 2.9987093e-06 -2605.4346 0 Loop time of 1.5867 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.38627716 -2605.43461999 -2605.43461999 Force two-norm initial, final = 16.0846 2.26356e-09 Force max component initial, final = 12.9256 2.00163e-09 Final line search alpha, max atom move = 1 2.00163e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 71.74 Neigh | 0.22647 | 0.22647 | 0.22647 | 0.0 | 14.27 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 4.16 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.06 Other | | 0.1548 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 190 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 : 994174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994174 -2604.4732 -2604.4732 7356.0662 -6228.8205 8539.0338 19757.985 -2604.4732 0 994200 -2604.5175 -2604.5175 -4969.2281 -3317.0955 -7802.8154 -3787.7735 -2604.5175 0 994300 -2604.5215 -2604.5215 -207.22634 -304.26741 -119.63498 -197.77663 -2604.5215 0 994400 -2604.5215 -2604.5215 -17.74423 -29.690154 -7.8310626 -15.711473 -2604.5215 0 994500 -2604.5215 -2604.5215 1.1400097 -2.8544283 4.5606548 1.7138025 -2604.5215 0 994600 -2604.5215 -2604.5215 -0.34238293 0.1165031 -1.2345209 0.090869034 -2604.5215 0 994700 -2604.5215 -2604.5215 0.071599188 0.16240725 0.14086888 -0.088478573 -2604.5215 0 994800 -2604.5215 -2604.5215 0.028441717 0.13044874 -0.083080722 0.037957134 -2604.5215 0 994900 -2604.5215 -2604.5215 -0.01126223 0.017900637 0.012386658 -0.064073985 -2604.5215 0 994930 -2604.5215 -2604.5215 5.9039054e-05 -0.0033743907 0.0019246975 0.0016268104 -2604.5215 0 Loop time of 1.47125 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.47321556 -2604.5215264 -2604.5215264 Force two-norm initial, final = 15.6792 5.617e-06 Force max component initial, final = 13.1922 2.25389e-06 Final line search alpha, max atom move = 1 2.25389e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 73.10 Neigh | 0.18649 | 0.18649 | 0.18649 | 0.0 | 12.68 Comm | 0.060821 | 0.060821 | 0.060821 | 0.0 | 4.13 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1473 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 148 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 : 994930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994930 -2603.6804 -2603.6804 6545.8719 -4705.3635 6973.2072 17369.772 -2603.6804 0 995000 -2603.7172 -2603.7172 91.20576 107.91294 50.097625 115.60672 -2603.7172 0 995100 -2603.7178 -2603.7178 -13.839065 -14.195727 -9.9217008 -17.399768 -2603.7178 0 995200 -2603.7179 -2603.7179 -2.6170099 -3.6785877 -2.7274507 -1.4449912 -2603.7179 0 995300 -2603.7179 -2603.7179 -3.0596041 1.1393373 -7.8708175 -2.4473322 -2603.7179 0 995400 -2603.7179 -2603.7179 0.090137213 0.19440037 0.53945231 -0.46344104 -2603.7179 0 995500 -2603.7179 -2603.7179 -0.0023628399 -0.021993277 0.048827497 -0.03392274 -2603.7179 0 995600 -2603.7179 -2603.7179 -0.0058028981 -0.0040118517 -0.019375888 0.0059790455 -2603.7179 0 995700 -2603.7179 -2603.7179 2.0494288e-06 2.2882624e-05 -2.7094027e-05 1.0359689e-05 -2603.7179 0 995800 -2603.7179 -2603.7179 6.1855483e-08 9.9214641e-08 8.6860604e-08 -5.08795e-10 -2603.7179 0 995859 -2603.7179 -2603.7179 4.8197105e-08 5.2981058e-09 -5.1611773e-08 1.9090498e-07 -2603.7179 0 Loop time of 1.78284 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.68035986 -2603.71785885 -2603.71785885 Force two-norm initial, final = 13.5323 1.38358e-10 Force max component initial, final = 11.6004 1.27491e-10 Final line search alpha, max atom move = 1 1.27491e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 73.29 Neigh | 0.22204 | 0.22204 | 0.22204 | 0.0 | 12.45 Comm | 0.073866 | 0.073866 | 0.073866 | 0.0 | 4.14 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.06 Other | | 0.179 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 180 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 : 995859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995859 -2603.0639 -2603.0639 5006.3292 -3474.1508 5000.6787 13492.46 -2603.0639 0 995900 -2603.0854 -2603.0854 -848.69583 -908.45718 -429.10624 -1208.5241 -2603.0854 0 996000 -2603.0868 -2603.0868 195.59241 88.795948 346.29597 151.68531 -2603.0868 0 996100 -2603.0868 -2603.0868 -7.4986554 -19.904799 -40.649044 38.057876 -2603.0868 0 996200 -2603.0868 -2603.0868 -0.26134746 -3.6063685 0.62636201 2.1959641 -2603.0868 0 996300 -2603.0868 -2603.0868 0.021077285 0.13271375 -0.11900995 0.049528053 -2603.0868 0 996400 -2603.0868 -2603.0868 -0.0011008235 -0.00069924008 -0.0011762429 -0.0014269876 -2603.0868 0 996500 -2603.0868 -2603.0868 1.2535434e-05 -0.00021045604 0.00020249334 4.5569003e-05 -2603.0868 0 996600 -2603.0868 -2603.0868 -1.0398706e-06 7.089178e-06 -1.7958513e-06 -8.4129384e-06 -2603.0868 0 996700 -2603.0868 -2603.0868 5.8975533e-07 4.0344665e-07 8.5470448e-07 5.1111487e-07 -2603.0868 0 996741 -2603.0868 -2603.0868 -9.4585958e-07 -1.5658071e-07 -1.1634194e-06 -1.5175786e-06 -2603.0868 0 Loop time of 1.71119 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.06388897 -2603.08682379 -2603.08682379 Force two-norm initial, final = 10.396 1.30287e-09 Force max component initial, final = 9.01287 1.0137e-09 Final line search alpha, max atom move = 1 1.0137e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 72.22 Neigh | 0.23492 | 0.23492 | 0.23492 | 0.0 | 13.73 Comm | 0.070948 | 0.070948 | 0.070948 | 0.0 | 4.15 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.06 Other | | 0.1683 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 189 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 : 996741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996741 -2602.6541 -2602.6541 3466.9186 -2076.912 3356.3982 9121.2697 -2602.6541 0 996800 -2602.6643 -2602.6643 418.00045 307.94836 761.61127 184.44172 -2602.6643 0 996900 -2602.6646 -2602.6646 -24.469944 71.642416 -65.574921 -79.477328 -2602.6646 0 997000 -2602.6646 -2602.6646 -2.3049036 8.4830869 2.098261 -17.496059 -2602.6646 0 997100 -2602.6646 -2602.6646 0.05525808 0.38854584 -0.035896495 -0.18687511 -2602.6646 0 997200 -2602.6646 -2602.6646 0.18460587 -0.37428798 0.32564148 0.60246411 -2602.6646 0 997300 -2602.6646 -2602.6646 0.0106698 0.0058648652 0.008300826 0.017843709 -2602.6646 0 997400 -2602.6646 -2602.6646 0.00034400618 0.000265877 0.00022894223 0.00053719933 -2602.6646 0 997500 -2602.6646 -2602.6646 3.8710072e-06 4.771915e-06 3.952936e-06 2.8881707e-06 -2602.6646 0 997600 -2602.6646 -2602.6646 1.9704383e-07 3.0897813e-07 1.1793535e-07 1.64218e-07 -2602.6646 0 997622 -2602.6646 -2602.6646 4.4761034e-08 1.1806843e-07 2.6416933e-08 -1.0202261e-08 -2602.6646 0 Loop time of 1.60212 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.65414007 -2602.66457619 -2602.66457619 Force two-norm initial, final = 6.97656 9.19659e-11 Force max component initial, final = 6.09398 7.88943e-11 Final line search alpha, max atom move = 1 7.88943e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 74.11 Neigh | 0.18975 | 0.18975 | 0.18975 | 0.0 | 11.84 Comm | 0.065476 | 0.065476 | 0.065476 | 0.0 | 4.09 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.06 Other | | 0.1583 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 156 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 : 997622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997622 -2602.4669 -2602.4669 1582.7378 -1093.6274 1557.1878 4284.6529 -2602.4669 0 997700 -2602.4691 -2602.4691 -144.65427 -53.221245 -251.54629 -129.19529 -2602.4691 0 997800 -2602.4692 -2602.4692 -7.1295426 -28.383 21.31468 -14.320307 -2602.4692 0 997900 -2602.4692 -2602.4692 5.427736 15.298275 3.5371793 -2.5522465 -2602.4692 0 998000 -2602.4692 -2602.4692 0.011652878 -3.2906498 0.66668832 2.6589201 -2602.4692 0 998100 -2602.4692 -2602.4692 -0.20894637 -0.58669273 -0.21013194 0.16998555 -2602.4692 0 998200 -2602.4692 -2602.4692 -0.0017177907 0.0010731617 -0.0017508078 -0.0044757259 -2602.4692 0 998213 -2602.4692 -2602.4692 3.6045059e-05 -4.239734e-05 -0.00032665982 0.00047719233 -2602.4692 0 Loop time of 1.11907 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.46686718 -2602.46916842 -2602.46916842 Force two-norm initial, final = 3.28706 4.91624e-07 Force max component initial, final = 2.86295 3.18851e-07 Final line search alpha, max atom move = 1 3.18851e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83096 | 0.83096 | 0.83096 | 0.0 | 74.25 Neigh | 0.12815 | 0.12815 | 0.12815 | 0.0 | 11.45 Comm | 0.045979 | 0.045979 | 0.045979 | 0.0 | 4.11 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.06 Other | | 0.1131 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998213 -2602.5044 -2602.5044 -312.42382 42.886684 -261.37119 -718.78694 -2602.5044 0 998300 -2602.5044 -2602.5044 3.8794974 -29.199198 -39.565013 80.402703 -2602.5044 0 998400 -2602.5044 -2602.5044 0.41038277 -0.93491599 2.2622736 -0.096209291 -2602.5044 0 998470 -2602.5044 -2602.5044 1.4153394 1.9861063 1.4257591 0.83415286 -2602.5044 0 Loop time of 0.477717 on 1 procs for 257 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.50438351 -2602.50444353 -2602.50444353 Force two-norm initial, final = 0.534853 0.00173408 Force max component initial, final = 0.48031 0.00132715 Final line search alpha, max atom move = 1 0.00132715 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33997 | 0.33997 | 0.33997 | 0.0 | 71.17 Neigh | 0.072325 | 0.072325 | 0.072325 | 0.0 | 15.14 Comm | 0.020046 | 0.020046 | 0.020046 | 0.0 | 4.20 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.06 Other | | 0.04503 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 998470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998470 -2602.7665 -2602.7665 -2094.5873 1179.5376 -1915.0595 -5548.24 -2602.7665 0 998500 -2602.77 -2602.77 75.006412 473.84565 519.56424 -768.39066 -2602.77 0 998600 -2602.7704 -2602.7704 -18.492035 -17.901635 -32.304895 -5.2695749 -2602.7704 0 998700 -2602.7704 -2602.7704 4.1772468 -3.4243918 8.9423208 7.0138113 -2602.7704 0 998800 -2602.7704 -2602.7704 -0.27807805 1.5299788 0.25999309 -2.6242061 -2602.7704 0 998900 -2602.7704 -2602.7704 0.48607491 0.57750626 1.0945153 -0.21379685 -2602.7704 0 999000 -2602.7704 -2602.7704 -0.011674876 -0.04168958 -0.045284108 0.05194906 -2602.7704 0 999022 -2602.7704 -2602.7704 -0.01789495 -0.0023693479 -0.036135165 -0.015180337 -2602.7704 0 Loop time of 1.0663 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.76647 -2602.77037963 -2602.77037963 Force two-norm initial, final = 4.19731 3.23629e-05 Force max component initial, final = 3.70742 2.41445e-05 Final line search alpha, max atom move = 1 2.41445e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79187 | 0.79187 | 0.79187 | 0.0 | 74.26 Neigh | 0.12054 | 0.12054 | 0.12054 | 0.0 | 11.30 Comm | 0.043577 | 0.043577 | 0.043577 | 0.0 | 4.09 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.06 Other | | 0.1095 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999022 -2603.2456 -2603.2456 -3510.9612 2732.368 -3481.3176 -9783.934 -2603.2456 0 999100 -2603.2584 -2603.2584 -723.05859 -612.90992 -689.64911 -866.61674 -2603.2584 0 999200 -2603.2585 -2603.2585 2.4928241 0.47192359 0.92656098 6.0799879 -2603.2585 0 999300 -2603.2585 -2603.2585 -24.654277 -41.491101 -18.339101 -14.13263 -2603.2585 0 999400 -2603.2585 -2603.2585 -2.3544981 -4.8948985 -0.54029007 -1.6283057 -2603.2585 0 999500 -2603.2585 -2603.2585 0.42571283 0.28683316 0.63431786 0.35598747 -2603.2585 0 999600 -2603.2585 -2603.2585 -0.32863883 -0.17652623 -0.51822788 -0.29116237 -2603.2585 0 999700 -2603.2585 -2603.2585 0.021447683 0.0046315732 -0.00072809254 0.060439568 -2603.2585 0 999800 -2603.2585 -2603.2585 0.00061302326 0.0022029661 -0.0011089644 0.00074506806 -2603.2585 0 999900 -2603.2585 -2603.2585 3.5627953e-06 2.9744969e-07 -1.9137613e-06 1.2304698e-05 -2603.2585 0 999945 -2603.2585 -2603.2585 -1.8448316e-07 -6.1682347e-08 -2.3255766e-07 -2.5920947e-07 -2603.2585 0 Loop time of 1.72879 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.24564932 -2603.25852353 -2603.25852353 Force two-norm initial, final = 7.53614 3.39229e-10 Force max component initial, final = 6.53729 1.73199e-10 Final line search alpha, max atom move = 1 1.73199e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 76.70 Neigh | 0.14781 | 0.14781 | 0.14781 | 0.0 | 8.55 Comm | 0.070077 | 0.070077 | 0.070077 | 0.0 | 4.05 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.07 Other | | 0.1835 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 120 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999945 -2603.9231 -2603.9231 -5161.4564 3447.5882 -5120.5767 -13811.381 -2603.9231 0 1000000 -2603.9481 -2603.9481 -15.374482 -127.38283 10.824275 70.435112 -2603.9481 0 1000100 -2603.9488 -2603.9488 -72.01523 -136.89818 -20.168494 -58.979013 -2603.9488 0 1000200 -2603.9488 -2603.9488 15.146302 -2.5687419 24.65045 23.357197 -2603.9488 0 1000300 -2603.9488 -2603.9488 2.7026589 -0.75699608 2.1873694 6.6776035 -2603.9488 0 1000400 -2603.9488 -2603.9488 -0.65139069 -0.43227024 -1.3930095 -0.12889228 -2603.9488 0 1000500 -2603.9488 -2603.9488 -0.47553648 0.76052038 -4.646536 2.4594062 -2603.9488 0 1000600 -2603.9488 -2603.9488 0.29107367 -0.22988956 -0.013455326 1.1165659 -2603.9488 0 1000700 -2603.9488 -2603.9488 -0.54958837 -0.54535892 -0.59267699 -0.51072919 -2603.9488 0 1000800 -2603.9488 -2603.9488 0.00037725608 0.0021062986 -0.0037499564 0.002775426 -2603.9488 0 1000802 -2603.9488 -2603.9488 -0.0018709245 -0.0015547371 -0.0023314795 -0.0017265569 -2603.9488 0 Loop time of 1.59193 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 = -2603.92308527 -2603.94884731 -2603.94884731 Force two-norm initial, final = 10.611 3.04761e-06 Force max component initial, final = 9.22712 1.55738e-06 Final line search alpha, max atom move = 1 1.55738e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1937 | 1.1937 | 1.1937 | 0.0 | 74.99 Neigh | 0.16846 | 0.16846 | 0.16846 | 0.0 | 10.58 Comm | 0.065213 | 0.065213 | 0.065213 | 0.0 | 4.10 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.06 Other | | 0.1633 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 146 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 : 1000802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000802 -2604.7598 -2604.7598 -6149.5208 4758.6939 -6612.977 -16594.279 -2604.7598 0 1000900 -2604.7978 -2604.7978 -19.353581 34.095542 -116.49918 24.342897 -2604.7978 0 1001000 -2604.7982 -2604.7982 -9.4031007 -17.921713 -7.514027 -2.7735619 -2604.7982 0 1001100 -2604.7982 -2604.7982 -2.260375 -2.3273816 -7.4767113 3.022968 -2604.7982 0 1001200 -2604.7982 -2604.7982 2.3971948 1.7313482 3.0503931 2.4098432 -2604.7982 0 1001300 -2604.7982 -2604.7982 0.40724586 0.36793914 0.22513383 0.62866461 -2604.7982 0 1001385 -2604.7982 -2604.7982 0.019941741 -0.0059846935 -0.15009251 0.21590243 -2604.7982 0 Loop time of 1.19385 on 1 procs for 583 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 = -2604.75976921 -2604.79824195 -2604.79824195 Force two-norm initial, final = 12.9613 0.000229951 Force max component initial, final = 11.0843 0.00014422 Final line search alpha, max atom move = 1 0.00014422 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84017 | 0.84017 | 0.84017 | 0.0 | 70.38 Neigh | 0.18516 | 0.18516 | 0.18516 | 0.0 | 15.51 Comm | 0.050802 | 0.050802 | 0.050802 | 0.0 | 4.26 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.1169 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 154 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 : 1001385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001385 -2605.6848 -2605.6848 -6796.5905 5977.2076 -8062.9574 -18304.022 -2605.6848 0 1001400 -2605.7232 -2605.7232 1097.9834 1292.0311 1839.0924 162.82659 -2605.7232 0 1001500 -2605.7313 -2605.7313 -275.73909 52.616631 -184.88475 -694.94915 -2605.7313 0 1001600 -2605.7315 -2605.7315 -167.88238 -87.813434 -443.52672 27.692996 -2605.7315 0 1001700 -2605.7315 -2605.7315 -7.8387185 -18.478263 -1.3414634 -3.6964294 -2605.7315 0 1001800 -2605.7315 -2605.7315 -1.6385176 -10.510563 0.55198313 5.043027 -2605.7315 0 1001900 -2605.7315 -2605.7315 0.74497448 1.4302371 0.045663865 0.75902245 -2605.7315 0 1001912 -2605.7315 -2605.7315 0.59693733 1.100818 0.18206219 0.50793176 -2605.7315 0 Loop time of 1.1448 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.68481845 -2605.73146593 -2605.73146593 Force two-norm initial, final = 14.5908 0.000879075 Force max component initial, final = 12.2236 0.000734848 Final line search alpha, max atom move = 1 0.000734848 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73751 | 0.73751 | 0.73751 | 0.0 | 64.42 Neigh | 0.25524 | 0.25524 | 0.25524 | 0.0 | 22.30 Comm | 0.050146 | 0.050146 | 0.050146 | 0.0 | 4.38 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.1011 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62811 ave 62811 max 62811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62811 Ave neighs/atom = 541.474 Neighbor list builds = 207 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 : 1001912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001912 -2606.5796 -2606.5796 -6345.2296 7342.3593 -9310.78 -17067.268 -2606.5796 0 1002000 -2606.6217 -2606.6217 -12.591627 561.3089 426.35403 -1025.4378 -2606.6217 0 1002100 -2606.622 -2606.622 -11.979379 60.347322 -74.221701 -22.063756 -2606.622 0 1002200 -2606.622 -2606.622 -6.5451796 -2.7578479 -10.317319 -6.5603722 -2606.622 0 1002300 -2606.622 -2606.622 -0.72015827 0.55360046 -1.4743001 -1.2397752 -2606.622 0 1002400 -2606.622 -2606.622 -1.3657755 -4.501754 -2.0325465 2.4369739 -2606.622 0 1002500 -2606.622 -2606.622 0.042499152 0.059221087 0.029006529 0.03926984 -2606.622 0 1002600 -2606.622 -2606.622 -5.1652631e-05 -0.0013480914 3.3339128e-05 0.0011597944 -2606.622 0 1002679 -2606.622 -2606.622 1.1464349e-06 1.326226e-06 1.3914644e-06 7.2161416e-07 -2606.622 0 Loop time of 1.49312 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.57963676 -2606.62202347 -2606.62202347 Force two-norm initial, final = 14.4705 1.42292e-09 Force max component initial, final = 11.3949 9.28938e-10 Final line search alpha, max atom move = 1 9.28938e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 72.89 Neigh | 0.19368 | 0.19368 | 0.19368 | 0.0 | 12.97 Comm | 0.061592 | 0.061592 | 0.061592 | 0.0 | 4.13 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1483 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 162 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 : 1002679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002679 -2607.2532 -2607.2532 -4678.3585 8729.0206 -10125.899 -12638.197 -2607.2532 0 1002700 -2607.2745 -2607.2745 -2047.0073 -1679.7287 -2762.3407 -1698.9525 -2607.2745 0 1002800 -2607.2773 -2607.2773 52.446727 243.44209 -139.99651 53.894602 -2607.2773 0 1002900 -2607.2773 -2607.2773 -2.782873 0.75460867 -4.5979834 -4.5052443 -2607.2773 0 1003000 -2607.2773 -2607.2773 -3.7226374 -3.384408 -8.2456853 0.46218107 -2607.2773 0 1003100 -2607.2773 -2607.2773 -0.0092009057 -0.016855935 -0.0018232076 -0.0089235745 -2607.2773 0 1003134 -2607.2773 -2607.2773 -0.0043158637 -0.03233476 0.0040774805 0.015309689 -2607.2773 0 Loop time of 0.953862 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.25318689 -2607.27732101 -2607.27732101 Force two-norm initial, final = 12.6567 2.41176e-05 Force max component initial, final = 8.43601 2.15747e-05 Final line search alpha, max atom move = 1 2.15747e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6363 | 0.6363 | 0.6363 | 0.0 | 66.71 Neigh | 0.18949 | 0.18949 | 0.18949 | 0.0 | 19.87 Comm | 0.040904 | 0.040904 | 0.040904 | 0.0 | 4.29 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.0865 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 Neighbor list builds = 166 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 : 1003134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003134 -2607.4613 -2607.4613 -1320.5335 10012.638 -10229.314 -3744.924 -2607.4613 0 1003200 -2607.465 -2607.465 -479.07895 -537.83986 -488.27991 -411.11708 -2607.465 0 1003300 -2607.465 -2607.465 6.3253671 6.8185011 5.9676022 6.189998 -2607.465 0 1003400 -2607.465 -2607.465 2.4765795 4.4487007 8.5964252 -5.6153874 -2607.465 0 1003500 -2607.465 -2607.465 -0.034396428 0.066515154 -0.097797635 -0.071906805 -2607.465 0 1003600 -2607.465 -2607.465 -0.00041004844 2.0219516e-05 -0.0017048835 0.00045451863 -2607.465 0 1003700 -2607.465 -2607.465 -2.2855163e-05 -6.1602988e-05 0.00010764727 -0.00011460977 -2607.465 0 1003800 -2607.465 -2607.465 -1.7877481e-05 -3.1655259e-05 -8.0092894e-06 -1.3967893e-05 -2607.465 0 1003846 -2607.465 -2607.465 -5.4031047e-08 7.4275266e-07 -8.0066239e-07 -1.0418341e-07 -2607.465 0 Loop time of 1.27491 on 1 procs for 712 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 = -2607.46132162 -2607.46501431 -2607.46501431 Force two-norm initial, final = 9.91684 1.34517e-09 Force max component initial, final = 6.82701 5.34467e-10 Final line search alpha, max atom move = 1 5.34467e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98251 | 0.98251 | 0.98251 | 0.0 | 77.06 Neigh | 0.10403 | 0.10403 | 0.10403 | 0.0 | 8.16 Comm | 0.051669 | 0.051669 | 0.051669 | 0.0 | 4.05 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.1356 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 94 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 : 1003846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003846 -2606.9769 -2606.9769 3634.8484 10722.348 -9407.5584 9589.7555 -2606.9769 0 1003900 -2606.9904 -2606.9904 347.68725 -660.39044 1030.9493 672.50291 -2606.9904 0 1004000 -2606.9906 -2606.9906 56.596268 43.950223 37.891839 87.946742 -2606.9906 0 1004100 -2606.9906 -2606.9906 1.0714091 -7.3955841 10.052489 0.55732235 -2606.9906 0 1004200 -2606.9906 -2606.9906 2.7929494 3.3717206 2.9153188 2.0918089 -2606.9906 0 1004300 -2606.9906 -2606.9906 -0.24809505 0.8677442 -1.7490469 0.13701756 -2606.9906 0 1004400 -2606.9906 -2606.9906 -0.0092871175 0.35891534 0.27552119 -0.66229789 -2606.9906 0 1004500 -2606.9906 -2606.9906 0.13609757 0.078685598 0.035261029 0.29434609 -2606.9906 0 1004600 -2606.9906 -2606.9906 -0.0025948157 -0.0090149069 0.0053208589 -0.004090399 -2606.9906 0 1004700 -2606.9906 -2606.9906 -4.5601384e-06 -5.039364e-05 3.4201442e-05 2.5117823e-06 -2606.9906 0 1004800 -2606.9906 -2606.9906 -2.2849147e-06 -4.557669e-06 -5.4176036e-06 3.1205286e-06 -2606.9906 0 1004900 -2606.9906 -2606.9906 8.369872e-08 5.9048312e-08 8.7676082e-08 1.0437177e-07 -2606.9906 0 1004901 -2606.9906 -2606.9906 -7.1731497e-08 -5.3513571e-08 1.8487866e-07 -3.4655958e-07 -2606.9906 0 Loop time of 1.8839 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.97690577 -2606.99062843 -2606.99062843 Force two-norm initial, final = 11.7072 2.84003e-10 Force max component initial, final = 7.15575 2.31275e-10 Final line search alpha, max atom move = 1 2.31275e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 76.75 Neigh | 0.16199 | 0.16199 | 0.16199 | 0.0 | 8.60 Comm | 0.076389 | 0.076389 | 0.076389 | 0.0 | 4.05 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.06 Other | | 0.1981 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 140 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004901 -2605.7257 -2605.7257 9269.8459 10292.876 -7788.7482 25305.409 -2605.7257 0 1005000 -2605.8067 -2605.8067 -396.75283 -536.27965 -159.9873 -493.99152 -2605.8067 0 1005100 -2605.8069 -2605.8069 -2.2885338 13.728963 -2.2554557 -18.339109 -2605.8069 0 1005200 -2605.8069 -2605.8069 -5.042433 -7.5851814 -4.6725041 -2.8696136 -2605.8069 0 1005300 -2605.8069 -2605.8069 3.6698795 0.83034958 9.0858573 1.0934316 -2605.8069 0 1005400 -2605.8069 -2605.8069 -0.027014743 -0.0065772595 -0.016885605 -0.057581365 -2605.8069 0 1005480 -2605.8069 -2605.8069 0.086889401 -0.010285942 0.079220995 0.19173315 -2605.8069 0 Loop time of 1.18259 on 1 procs for 579 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 = -2605.7257056 -2605.80688261 -2605.80688261 Force two-norm initial, final = 19.9342 0.000143257 Force max component initial, final = 16.8899 0.00012796 Final line search alpha, max atom move = 1 0.00012796 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79049 | 0.79049 | 0.79049 | 0.0 | 66.84 Neigh | 0.23055 | 0.23055 | 0.23055 | 0.0 | 19.49 Comm | 0.051617 | 0.051617 | 0.051617 | 0.0 | 4.36 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.06 Other | | 0.1091 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 198 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 : 1005480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005480 -2603.8672 -2603.8672 14395.879 8851.8443 -5654.5484 39990.342 -2603.8672 0 1005500 -2604.0341 -2604.0341 -882.53854 -7396.6694 2103.3133 2645.7405 -2604.0341 0 1005600 -2604.0526 -2604.0526 385.91906 59.238606 157.13031 941.38826 -2604.0526 0 1005700 -2604.0536 -2604.0536 10.482291 7.9285534 7.8997457 15.618575 -2604.0536 0 1005800 -2604.0536 -2604.0536 43.891268 115.01079 -50.437812 67.100821 -2604.0536 0 1005900 -2604.0536 -2604.0536 0.99316668 4.0291821 1.3259083 -2.3755904 -2604.0536 0 1006000 -2604.0536 -2604.0536 -0.025211076 0.28871374 0.065871602 -0.43021857 -2604.0536 0 1006100 -2604.0536 -2604.0536 4.8017061e-06 1.5099712e-05 9.858862e-06 -1.0553456e-05 -2604.0536 0 1006200 -2604.0536 -2604.0536 1.9109431e-06 2.715472e-06 2.5899969e-06 4.2736032e-07 -2604.0536 0 1006269 -2604.0536 -2604.0536 7.9492795e-08 -1.329124e-07 -9.4699883e-08 4.6609067e-07 -2604.0536 0 Loop time of 1.63313 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 = -2603.86719593 -2604.05361385 -2604.05361385 Force two-norm initial, final = 29.2161 3.34904e-10 Force max component initial, final = 26.6989 3.11142e-10 Final line search alpha, max atom move = 1 3.11142e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 69.87 Neigh | 0.26259 | 0.26259 | 0.26259 | 0.0 | 16.08 Comm | 0.069067 | 0.069067 | 0.069067 | 0.0 | 4.23 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.06 Other | | 0.1593 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 211 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 : 1006269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006269 -2601.7006 -2601.7006 17571.702 6434.5236 -3688.2666 49968.849 -2601.7006 0 1006300 -2601.9531 -2601.9531 1548.75 -959.09166 3828.2815 1777.06 -2601.9531 0 1006400 -2601.975 -2601.975 706.47244 362.46082 632.63508 1124.3214 -2601.975 0 1006500 -2601.9751 -2601.9751 8.4253247 -12.145587 9.9367935 27.484768 -2601.9751 0 1006600 -2601.9751 -2601.9751 6.481228 -0.42744038 21.699031 -1.8279071 -2601.9751 0 1006700 -2601.9751 -2601.9751 -12.706622 -15.587343 -16.614218 -5.9183064 -2601.9751 0 1006800 -2601.9751 -2601.9751 0.20471482 1.281741 -1.0161691 0.3485726 -2601.9751 0 1006891 -2601.9751 -2601.9751 0.020763962 0.0121119 0.047762703 0.0024172815 -2601.9751 0 Loop time of 1.26321 on 1 procs for 622 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 = -2601.70063917 -2601.97509139 -2601.97509139 Force two-norm initial, final = 35.7379 4.03907e-05 Force max component initial, final = 33.3759 3.19211e-05 Final line search alpha, max atom move = 1 3.19211e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83851 | 0.83851 | 0.83851 | 0.0 | 66.38 Neigh | 0.25344 | 0.25344 | 0.25344 | 0.0 | 20.06 Comm | 0.056098 | 0.056098 | 0.056098 | 0.0 | 4.44 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.1143 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 216 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 : 1006891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006891 -2599.4938 -2599.4938 18607.814 3991.9768 -2199.6757 54031.142 -2599.4938 0 1006900 -2599.742 -2599.742 -11265.988 -27238.824 -3229.6075 -3329.5319 -2599.742 0 1007000 -2599.8036 -2599.8036 20.045916 259.59429 -109.91001 -89.546537 -2599.8036 0 1007100 -2599.8054 -2599.8054 190.32338 281.41489 90.427167 199.12808 -2599.8054 0 1007200 -2599.8055 -2599.8055 -3.5323564 -6.873311 -9.2347596 5.5110014 -2599.8055 0 1007300 -2599.8055 -2599.8055 2.1844858 1.211215 0.64565935 4.6965829 -2599.8055 0 1007400 -2599.8055 -2599.8055 0.41981776 0.42138685 0.4267612 0.41130523 -2599.8055 0 1007500 -2599.8055 -2599.8055 0.020190758 0.029461387 0.012318044 0.018792844 -2599.8055 0 1007538 -2599.8055 -2599.8055 0.0019329501 0.0067656605 -0.0041824735 0.0032156633 -2599.8055 0 Loop time of 1.38027 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.4937854 -2599.8054692 -2599.8054692 Force two-norm initial, final = 38.3676 9.36591e-06 Force max component initial, final = 36.1094 4.52484e-06 Final line search alpha, max atom move = 1 4.52484e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91915 | 0.91915 | 0.91915 | 0.0 | 66.59 Neigh | 0.27341 | 0.27341 | 0.27341 | 0.0 | 19.81 Comm | 0.059871 | 0.059871 | 0.059871 | 0.0 | 4.34 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.1269 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 224 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 : 1007538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007538 -2597.41 -2597.41 17999.61 1379.5751 -1156.5531 53775.807 -2597.41 0 1007600 -2597.7008 -2597.7008 1833.1309 5894.3794 -2016.4259 1621.4393 -2597.7008 0 1007700 -2597.7122 -2597.7122 269.63632 393.17399 113.75208 301.98288 -2597.7122 0 1007800 -2597.7124 -2597.7124 19.365445 -64.464462 61.689123 60.871674 -2597.7124 0 1007900 -2597.7124 -2597.7124 -25.143914 -49.835848 -41.471914 15.87602 -2597.7124 0 1008000 -2597.7124 -2597.7124 -0.15460215 -1.126357 0.14816295 0.51438763 -2597.7124 0 1008100 -2597.7124 -2597.7124 0.70572358 0.13452399 1.1186515 0.86399522 -2597.7124 0 1008200 -2597.7124 -2597.7124 0.24540244 0.24267237 0.36523627 0.12829868 -2597.7124 0 1008281 -2597.7124 -2597.7124 0.00041507681 0.0096114846 -0.004512434 -0.0038538201 -2597.7124 0 Loop time of 1.52856 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.40998933 -2597.71240057 -2597.71240057 Force two-norm initial, final = 38.0437 4.92684e-05 Force max component initial, final = 35.961 1.19383e-05 Final line search alpha, max atom move = 1 1.19383e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 69.21 Neigh | 0.25735 | 0.25735 | 0.25735 | 0.0 | 16.84 Comm | 0.065239 | 0.065239 | 0.065239 | 0.0 | 4.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1469 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 225 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 : 1008281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008281 -2595.5272 -2595.5272 16699.63 3.397793 -507.1633 50602.655 -2595.5272 0 1008300 -2595.7613 -2595.7613 2559.2373 5268.3347 309.05527 2100.3219 -2595.7613 0 1008400 -2595.7915 -2595.7915 717.30862 1225.278 -172.35979 1099.0076 -2595.7915 0 1008500 -2595.7919 -2595.7919 -136.95401 -201.4232 -55.862527 -153.57631 -2595.7919 0 1008600 -2595.792 -2595.792 -6.4888193 -17.286711 -28.679754 26.500007 -2595.792 0 1008700 -2595.792 -2595.792 1.4913705 1.580003 1.9473406 0.94676803 -2595.792 0 1008800 -2595.792 -2595.792 -1.2052171 -1.8998134 0.65211172 -2.3679497 -2595.792 0 1008900 -2595.792 -2595.792 -0.27746284 0.40691343 -0.85588387 -0.38341807 -2595.792 0 1009000 -2595.792 -2595.792 0.017028612 0.12410922 0.12893772 -0.2019611 -2595.792 0 1009100 -2595.792 -2595.792 3.1457628e-05 -2.9687281e-05 -0.00010786663 0.0002319268 -2595.792 0 1009156 -2595.792 -2595.792 5.5275584e-08 -2.4969172e-06 -3.283423e-07 2.9910863e-06 -2595.792 0 Loop time of 1.6743 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.52722131 -2595.79199302 -2595.79199302 Force two-norm initial, final = 35.7473 5.21978e-09 Force max component initial, final = 33.8602 2.00137e-09 Final line search alpha, max atom move = 1 2.00137e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 71.20 Neigh | 0.24958 | 0.24958 | 0.24958 | 0.0 | 14.91 Comm | 0.070716 | 0.070716 | 0.070716 | 0.0 | 4.22 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.1607 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 224 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 : 1009156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009156 -2593.8716 -2593.8716 14967.96 -923.69316 -137.07779 45964.651 -2593.8716 0 1009200 -2594.0806 -2594.0806 -292.80125 2770.4525 -6959.5223 3310.6661 -2594.0806 0 1009300 -2594.0888 -2594.0888 60.400251 385.85628 -323.02062 118.3651 -2594.0888 0 1009400 -2594.089 -2594.089 10.937558 36.270626 27.143048 -30.601 -2594.089 0 1009500 -2594.089 -2594.089 31.53716 20.92711 36.546573 37.137798 -2594.089 0 1009600 -2594.089 -2594.089 0.14724641 0.13316459 -0.35139599 0.65997062 -2594.089 0 1009700 -2594.089 -2594.089 -0.14595736 -0.70568758 -0.73550622 1.0033217 -2594.089 0 1009800 -2594.089 -2594.089 -0.00088641549 0.0086658494 -0.01075454 -0.00057055548 -2594.089 0 1009900 -2594.089 -2594.089 1.0838384e-05 -9.445816e-05 0.00021098165 -8.4008339e-05 -2594.089 0 1010000 -2594.089 -2594.089 -2.3218702e-07 -2.6115283e-07 -2.4354725e-07 -1.9186098e-07 -2594.089 0 1010006 -2594.089 -2594.089 -5.5430927e-08 -1.1126965e-07 -1.1715603e-07 6.2132901e-08 -2594.089 0 Loop time of 1.60046 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.87164871 -2594.08903115 -2594.08903115 Force two-norm initial, final = 32.4339 2.08802e-10 Force max component initial, final = 30.7753 7.84809e-11 Final line search alpha, max atom move = 1 7.84809e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 72.13 Neigh | 0.22023 | 0.22023 | 0.22023 | 0.0 | 13.76 Comm | 0.067757 | 0.067757 | 0.067757 | 0.0 | 4.23 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1568 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 195 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 : 1010006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010006 -2594.2819 -2594.2819 -1521.7789 -355.85086 548.2747 -4757.7604 -2594.2819 0 1010100 -2594.2846 -2594.2846 -121.22991 -372.91153 -42.10834 51.330129 -2594.2846 0 1010200 -2594.2846 -2594.2846 7.8219818 14.224621 -0.025447207 9.2667716 -2594.2846 0 1010300 -2594.2846 -2594.2846 0.63973286 -2.583851 1.4214925 3.0815571 -2594.2846 0 1010397 -2594.2846 -2594.2846 0.018529234 -0.0036563754 0.0054064765 0.053837601 -2594.2846 0 Loop time of 0.760354 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.28189659 -2594.28461947 -2594.28461947 Force two-norm initial, final = 3.38283 0.00012594 Force max component initial, final = 3.18734 3.60672e-05 Final line search alpha, max atom move = 1 3.60672e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5334 | 0.5334 | 0.5334 | 0.0 | 70.15 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 15.86 Comm | 0.03213 | 0.03213 | 0.03213 | 0.0 | 4.23 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.06 Other | | 0.07376 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010397 -2592.6471 -2592.6471 12929.188 -1585.9804 80.43814 40293.107 -2592.6471 0 1010400 -2592.6814 -2592.6814 16380.659 3441.8445 367.06891 45333.064 -2592.6814 0 1010500 -2592.8135 -2592.8135 -2359.5117 41.625729 -3069.7548 -4050.406 -2592.8135 0 1010600 -2592.8142 -2592.8142 82.618625 99.664905 27.207027 120.98394 -2592.8142 0 1010700 -2592.8142 -2592.8142 78.051583 -39.863074 -42.584371 316.6022 -2592.8142 0 1010800 -2592.8142 -2592.8142 -4.6718162 -2.4924561 -3.7393683 -7.7836241 -2592.8142 0 1010900 -2592.8142 -2592.8142 2.9952709 3.5125112 1.5849806 3.8883208 -2592.8142 0 1011000 -2592.8142 -2592.8142 -0.32945052 1.892788 -0.48274666 -2.3983929 -2592.8142 0 1011100 -2592.8142 -2592.8142 0.67764039 0.33231176 0.83579289 0.86481653 -2592.8142 0 1011200 -2592.8142 -2592.8142 -0.0030860781 -0.001195932 -0.0048783448 -0.0031839576 -2592.8142 0 1011300 -2592.8142 -2592.8142 -4.6998217e-05 -7.784275e-05 -7.3392962e-05 1.0241061e-05 -2592.8142 0 1011322 -2592.8142 -2592.8142 -4.9057788e-06 -5.105155e-06 -5.4593135e-06 -4.1528679e-06 -2592.8142 0 Loop time of 1.78109 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 = -2592.64713768 -2592.81424907 -2592.81424907 Force two-norm initial, final = 28.419 7.08566e-09 Force max component initial, final = 26.9916 3.65875e-09 Final line search alpha, max atom move = 1 3.65875e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 70.72 Neigh | 0.27126 | 0.27126 | 0.27126 | 0.0 | 15.23 Comm | 0.075288 | 0.075288 | 0.075288 | 0.0 | 4.23 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.06 Other | | 0.1737 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 225 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 : 1011322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011322 -2591.4483 -2591.4483 10870.553 -1947.2533 220.45905 34338.453 -2591.4483 0 1011400 -2591.5696 -2591.5696 -120.43941 -144.92257 -289.57559 73.17994 -2591.5696 0 1011500 -2591.5711 -2591.5711 12.375592 18.252837 27.653088 -8.779148 -2591.5711 0 1011600 -2591.5711 -2591.5711 1.6459656 1.6793885 1.0232517 2.2352567 -2591.5711 0 1011700 -2591.5711 -2591.5711 -1.3946373 -1.9244635 -0.7233582 -1.5360903 -2591.5711 0 1011800 -2591.5711 -2591.5711 -0.015892687 -0.032082978 -0.032036347 0.016441263 -2591.5711 0 1011900 -2591.5711 -2591.5711 -0.11185211 -0.17256428 -0.068931697 -0.094060359 -2591.5711 0 1011939 -2591.5711 -2591.5711 0.025362502 0.057283126 0.020134394 -0.0013300136 -2591.5711 0 Loop time of 1.22822 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.44829537 -2591.57109303 -2591.57109303 Force two-norm initial, final = 24.2274 5.73464e-05 Force max component initial, final = 23.0144 3.84113e-05 Final line search alpha, max atom move = 1 3.84113e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86828 | 0.86828 | 0.86828 | 0.0 | 70.69 Neigh | 0.18643 | 0.18643 | 0.18643 | 0.0 | 15.18 Comm | 0.052065 | 0.052065 | 0.052065 | 0.0 | 4.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.1206 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 164 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 : 1011939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011939 -2590.4619 -2590.4619 8804.0683 -2091.3202 105.59876 28397.926 -2590.4619 0 1012000 -2590.5453 -2590.5453 -175.98637 87.612191 -606.26501 -9.3062916 -2590.5453 0 1012100 -2590.5471 -2590.5471 13.858306 22.403519 -10.69354 29.864939 -2590.5471 0 1012200 -2590.5471 -2590.5471 6.7760833 -3.7856359 23.763557 0.35032912 -2590.5471 0 1012300 -2590.5471 -2590.5471 -1.5237831 -0.32961175 -2.5638178 -1.6779198 -2590.5471 0 1012400 -2590.5471 -2590.5471 -1.6559826 2.3090317 -1.1893386 -6.0876409 -2590.5471 0 1012500 -2590.5471 -2590.5471 -0.075899396 -0.067487516 -0.085770454 -0.074440217 -2590.5471 0 1012600 -2590.5471 -2590.5471 -0.028156335 -0.081078025 0.009737644 -0.013128623 -2590.5471 0 1012700 -2590.5471 -2590.5471 -9.7225021e-06 -3.9231921e-05 2.8135314e-05 -1.80709e-05 -2590.5471 0 1012800 -2590.5471 -2590.5471 2.2315183e-08 1.4938696e-07 2.1066466e-08 -1.0350788e-07 -2590.5471 0 1012861 -2590.5471 -2590.5471 3.2346547e-08 3.015728e-08 4.1212955e-08 2.5669407e-08 -2590.5471 0 Loop time of 1.76189 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.46193158 -2590.54709902 -2590.54709902 Force two-norm initial, final = 20.0481 8.41344e-11 Force max component initial, final = 19.0413 2.76433e-11 Final line search alpha, max atom move = 1 2.76433e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2834 | 1.2834 | 1.2834 | 0.0 | 72.84 Neigh | 0.22324 | 0.22324 | 0.22324 | 0.0 | 12.67 Comm | 0.074073 | 0.074073 | 0.074073 | 0.0 | 4.20 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.06 Other | | 0.1799 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 186 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 : 1012861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012861 -2589.6771 -2589.6771 6983.2675 -1849.9407 127.40238 22672.341 -2589.6771 0 1012900 -2589.7279 -2589.7279 -1156.7847 -3617.9174 -1685.7122 1833.2755 -2589.7279 0 1013000 -2589.7319 -2589.7319 79.643052 32.102934 108.44815 98.37807 -2589.7319 0 1013100 -2589.7321 -2589.7321 -4.9886531 -6.809452 15.528177 -23.684684 -2589.7321 0 1013200 -2589.7321 -2589.7321 35.031784 37.838814 41.076743 26.179796 -2589.7321 0 1013300 -2589.7321 -2589.7321 1.3749739 0.6992607 0.46988806 2.9557728 -2589.7321 0 1013400 -2589.7321 -2589.7321 0.036326129 0.021406932 0.06850573 0.019065725 -2589.7321 0 1013500 -2589.7321 -2589.7321 -0.0073802536 -0.013745943 -0.01235802 0.0039632015 -2589.7321 0 1013600 -2589.7321 -2589.7321 -0.00065000257 -0.0010411645 -0.00024928283 -0.0006595604 -2589.7321 0 1013700 -2589.7321 -2589.7321 1.7465428e-07 2.7430376e-07 -1.3307163e-07 3.8273071e-07 -2589.7321 0 1013706 -2589.7321 -2589.7321 1.0102312e-07 1.2239936e-07 1.4507589e-07 3.5594101e-08 -2589.7321 0 Loop time of 1.60997 on 1 procs for 845 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.67710166 -2589.73205947 -2589.73205947 Force two-norm initial, final = 16.0083 1.67775e-10 Force max component initial, final = 15.2079 9.73391e-11 Final line search alpha, max atom move = 1 9.73391e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1764 | 1.1764 | 1.1764 | 0.0 | 73.07 Neigh | 0.20198 | 0.20198 | 0.20198 | 0.0 | 12.55 Comm | 0.067735 | 0.067735 | 0.067735 | 0.0 | 4.21 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.07 Other | | 0.1626 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 168 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 : 1013706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013706 -2589.0836 -2589.0836 5227.9741 -1548.0451 162.08691 17069.881 -2589.0836 0 1013800 -2589.1152 -2589.1152 0.27979857 194.96372 -101.14246 -92.981868 -2589.1152 0 1013900 -2589.1154 -2589.1154 39.004488 42.597551 49.664961 24.750951 -2589.1154 0 1014000 -2589.1154 -2589.1154 3.2925147 -3.1193575 7.2615452 5.7353565 -2589.1154 0 1014100 -2589.1154 -2589.1154 1.1204659 0.49292588 1.9414179 0.92705384 -2589.1154 0 1014200 -2589.1154 -2589.1154 0.44380393 0.3955705 1.0735799 -0.13773863 -2589.1154 0 1014300 -2589.1154 -2589.1154 0.12722196 0.13757785 0.080540874 0.16354716 -2589.1154 0 1014400 -2589.1154 -2589.1154 0.014176885 0.016945493 0.00066975493 0.024915406 -2589.1154 0 1014406 -2589.1154 -2589.1154 0.020704378 0.014283213 0.0301756 0.017654322 -2589.1154 0 Loop time of 1.30367 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.08361555 -2589.11542773 -2589.11542773 Force two-norm initial, final = 12.0618 3.04644e-05 Force max component initial, final = 11.4534 2.02513e-05 Final line search alpha, max atom move = 1 2.02513e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97298 | 0.97298 | 0.97298 | 0.0 | 74.63 Neigh | 0.14257 | 0.14257 | 0.14257 | 0.0 | 10.94 Comm | 0.053548 | 0.053548 | 0.053548 | 0.0 | 4.11 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1336 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014406 -2588.6729 -2588.6729 3594.6655 -1105.115 59.284451 11829.827 -2588.6729 0 1014500 -2588.6883 -2588.6883 -317.3835 -2.6848381 -632.33603 -317.12964 -2588.6883 0 1014600 -2588.6883 -2588.6883 -9.5527282 4.0652709 -7.9099382 -24.813517 -2588.6883 0 1014700 -2588.6883 -2588.6883 -7.0931821 -2.5493544 -11.652805 -7.0773866 -2588.6883 0 1014800 -2588.6883 -2588.6883 0.15631338 0.54521923 0.36733236 -0.44361146 -2588.6883 0 1014900 -2588.6883 -2588.6883 -0.0047192743 0.14288578 -2.2018051 2.0447615 -2588.6883 0 1015000 -2588.6883 -2588.6883 -0.19877173 -0.20439932 0.076157043 -0.4680729 -2588.6883 0 1015100 -2588.6883 -2588.6883 -0.066356751 -0.17221206 -0.05118947 0.024331276 -2588.6883 0 1015200 -2588.6883 -2588.6883 -2.0179293e-07 -9.6727266e-06 -2.4899957e-05 3.3967305e-05 -2588.6883 0 1015300 -2588.6883 -2588.6883 2.0755805e-06 3.6950678e-06 8.7601934e-09 2.5229135e-06 -2588.6883 0 1015343 -2588.6883 -2588.6883 -1.3441724e-07 -7.3762123e-07 1.0554582e-07 2.2882367e-07 -2588.6883 0 Loop time of 1.74637 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.67292809 -2588.68833709 -2588.68833709 Force two-norm initial, final = 8.35518 5.32688e-10 Force max component initial, final = 7.93937 4.95129e-10 Final line search alpha, max atom move = 1 4.95129e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 75.01 Neigh | 0.18383 | 0.18383 | 0.18383 | 0.0 | 10.53 Comm | 0.071489 | 0.071489 | 0.071489 | 0.0 | 4.09 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.06 Other | | 0.1797 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 154 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 : 1015343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015343 -2588.4395 -2588.4395 2099.8432 -640.76683 201.81717 6738.4791 -2588.4395 0 1015400 -2588.4443 -2588.4443 216.22712 92.568894 517.92754 38.18493 -2588.4443 0 1015500 -2588.4445 -2588.4445 -55.17777 -41.959174 -28.166456 -95.407681 -2588.4445 0 1015600 -2588.4445 -2588.4445 -3.6415759 -29.762797 25.19227 -6.3541999 -2588.4445 0 1015700 -2588.4445 -2588.4445 0.012462367 0.016944393 -0.00079914731 0.021241855 -2588.4445 0 1015800 -2588.4445 -2588.4445 0.001711798 0.0016144739 0.0013864909 0.0021344291 -2588.4445 0 1015874 -2588.4445 -2588.4445 4.904207e-05 5.179379e-05 5.735567e-05 3.797675e-05 -2588.4445 0 Loop time of 1.02873 on 1 procs for 531 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 = -2588.43946184 -2588.44452822 -2588.44452822 Force two-norm initial, final = 4.75976 5.86786e-08 Force max component initial, final = 4.52315 3.85028e-08 Final line search alpha, max atom move = 1 3.85028e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74195 | 0.74195 | 0.74195 | 0.0 | 72.12 Neigh | 0.14071 | 0.14071 | 0.14071 | 0.0 | 13.68 Comm | 0.042683 | 0.042683 | 0.042683 | 0.0 | 4.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.1027 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 116 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 : 1015874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015874 -2588.3806 -2588.3806 663.78903 138.27147 6.4864343 1846.6092 -2588.3806 0 1015900 -2588.3809 -2588.3809 -135.79678 196.89086 -388.09292 -216.18827 -2588.3809 0 1016000 -2588.3809 -2588.3809 2.6315231 2.6272041 2.7853014 2.4820636 -2588.3809 0 1016100 -2588.3809 -2588.3809 0.49814213 0.53912683 0.90757153 0.047728042 -2588.3809 0 1016200 -2588.3809 -2588.3809 0.46920111 0.12398137 0.92546787 0.35815408 -2588.3809 0 1016233 -2588.3809 -2588.3809 -0.43002542 -0.43943792 -0.35725396 -0.49338438 -2588.3809 0 Loop time of 0.713378 on 1 procs for 359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.38055392 -2588.38092546 -2588.38092546 Force two-norm initial, final = 1.29789 0.000526113 Force max component initial, final = 1.23964 0.000331214 Final line search alpha, max atom move = 1 0.000331214 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50406 | 0.50406 | 0.50406 | 0.0 | 70.66 Neigh | 0.11048 | 0.11048 | 0.11048 | 0.0 | 15.49 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 4.16 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.06 Other | | 0.06864 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 1016233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016233 -2588.4944 -2588.4944 -850.32091 332.3686 43.527578 -2926.8589 -2588.4944 0 1016300 -2588.4955 -2588.4955 -18.894462 -20.662189 -64.032445 28.011248 -2588.4955 0 1016400 -2588.4955 -2588.4955 2.750231 2.0578458 11.843726 -5.6508793 -2588.4955 0 1016500 -2588.4955 -2588.4955 -6.8676083 -8.0331858 -6.0565566 -6.5130826 -2588.4955 0 1016600 -2588.4955 -2588.4955 -0.44196668 -0.015028002 -0.71902622 -0.59184583 -2588.4955 0 1016700 -2588.4955 -2588.4955 0.01443994 0.056474148 0.006381497 -0.019535824 -2588.4955 0 1016800 -2588.4955 -2588.4955 6.9904283e-05 -0.00052775976 0.00038169149 0.00035578112 -2588.4955 0 1016900 -2588.4955 -2588.4955 0.00010203203 0.00014671016 0.00010995091 4.943504e-05 -2588.4955 0 1016918 -2588.4955 -2588.4955 7.5804156e-06 -3.0287831e-05 -7.2949446e-06 6.0324023e-05 -2588.4955 0 Loop time of 1.28601 on 1 procs for 685 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 = -2588.49444538 -2588.49549596 -2588.49549596 Force two-norm initial, final = 2.07777 5.71709e-08 Force max component initial, final = 1.96488 4.04971e-08 Final line search alpha, max atom move = 1 4.04971e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95831 | 0.95831 | 0.95831 | 0.0 | 74.52 Neigh | 0.14569 | 0.14569 | 0.14569 | 0.0 | 11.33 Comm | 0.051905 | 0.051905 | 0.051905 | 0.0 | 4.04 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1291 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 114 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 : 1016918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016918 -2588.7823 -2588.7823 -2394.7956 684.40425 -91.450984 -7777.34 -2588.7823 0 1017000 -2588.7893 -2588.7893 57.338469 -156.40129 -80.466114 408.88281 -2588.7893 0 1017100 -2588.7894 -2588.7894 -16.946814 -71.56973 32.939299 -12.21001 -2588.7894 0 1017200 -2588.7894 -2588.7894 6.0115011 -3.5012414 12.90884 8.6269047 -2588.7894 0 1017300 -2588.7894 -2588.7894 -0.99940106 -2.6314864 -0.1573441 -0.20937266 -2588.7894 0 1017400 -2588.7894 -2588.7894 0.018552257 0.016885543 -0.032932677 0.071703906 -2588.7894 0 1017500 -2588.7894 -2588.7894 0.014967029 0.0094070368 0.041965705 -0.0064716544 -2588.7894 0 1017600 -2588.7894 -2588.7894 0.00071244255 -0.0015606245 0.00085836885 0.0028395833 -2588.7894 0 1017700 -2588.7894 -2588.7894 8.1155636e-08 1.2446303e-07 9.4592955e-08 2.4410926e-08 -2588.7894 0 1017732 -2588.7894 -2588.7894 3.0019004e-08 7.6805011e-08 5.4208424e-08 -4.0956424e-08 -2588.7894 0 Loop time of 1.49201 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.78232105 -2588.78944897 -2588.78944897 Force two-norm initial, final = 5.48796 1.32407e-10 Force max component initial, final = 5.22092 5.15527e-11 Final line search alpha, max atom move = 1 5.15527e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 74.92 Neigh | 0.16302 | 0.16302 | 0.16302 | 0.0 | 10.93 Comm | 0.060489 | 0.060489 | 0.060489 | 0.0 | 4.05 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.06 Other | | 0.1495 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 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 : 1017732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017732 -2589.2486 -2589.2486 -3924.8025 904.97491 -231.66556 -12447.717 -2589.2486 0 1017800 -2589.2666 -2589.2666 -668.85103 -172.83877 -956.13932 -877.57499 -2589.2666 0 1017900 -2589.2672 -2589.2672 -7.0692211 74.839025 -15.322651 -80.724037 -2589.2672 0 1018000 -2589.2672 -2589.2672 0.590006 -29.266925 37.696853 -6.6599096 -2589.2672 0 1018100 -2589.2672 -2589.2672 1.0366048 1.3275324 0.048978777 1.7333033 -2589.2672 0 1018200 -2589.2672 -2589.2672 -0.10154178 0.4329569 -1.1414834 0.40390112 -2589.2672 0 1018300 -2589.2672 -2589.2672 -0.061860609 -0.13264959 -0.032001102 -0.020931136 -2589.2672 0 1018400 -2589.2672 -2589.2672 -0.00018408956 -0.00095945214 0.0013646805 -0.00095749701 -2589.2672 0 1018500 -2589.2672 -2589.2672 -3.178186e-05 0.00038390774 0.00023280481 -0.00071205813 -2589.2672 0 1018600 -2589.2672 -2589.2672 -2.1976539e-07 -3.2646773e-07 2.500411e-08 -3.5783254e-07 -2589.2672 0 1018625 -2589.2672 -2589.2672 2.1178852e-08 3.3683337e-08 2.1925273e-08 7.9279465e-09 -2589.2672 0 Loop time of 1.74226 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.24864565 -2589.2672164 -2589.2672164 Force two-norm initial, final = 8.774 6.54703e-11 Force max component initial, final = 8.35517 2.26044e-11 Final line search alpha, max atom move = 1 2.26044e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 73.28 Neigh | 0.21602 | 0.21602 | 0.21602 | 0.0 | 12.40 Comm | 0.072053 | 0.072053 | 0.072053 | 0.0 | 4.14 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.06 Other | | 0.1761 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 180 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 : 1018625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018625 -2589.9014 -2589.9014 -5109.8546 1510.6746 -71.486589 -16768.752 -2589.9014 0 1018700 -2589.9356 -2589.9356 -19.917024 -66.365627 -102.92763 109.54218 -2589.9356 0 1018800 -2589.9363 -2589.9363 1.3588545 -26.23811 -1.0861107 31.400784 -2589.9363 0 1018900 -2589.9363 -2589.9363 -4.4723941 -41.055825 -14.354756 41.993399 -2589.9363 0 1019000 -2589.9363 -2589.9363 -5.5057204 -10.795682 15.652695 -21.374174 -2589.9363 0 1019100 -2589.9363 -2589.9363 -9.3677472 -2.916651 7.8665533 -33.053144 -2589.9363 0 1019200 -2589.9363 -2589.9363 -0.066989812 -0.45948336 0.2524929 0.0060210279 -2589.9363 0 1019300 -2589.9363 -2589.9363 -0.033745708 -0.0069721768 -0.052397101 -0.041867846 -2589.9363 0 1019365 -2589.9363 -2589.9363 2.3028493e-05 2.4806739e-05 3.5775703e-05 8.5030353e-06 -2589.9363 0 Loop time of 1.52671 on 1 procs for 740 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 = -2589.90135329 -2589.93631184 -2589.93631184 Force two-norm initial, final = 11.8482 1.9813e-07 Force max component initial, final = 11.2534 4.00742e-08 Final line search alpha, max atom move = 1 4.00742e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 70.08 Neigh | 0.24351 | 0.24351 | 0.24351 | 0.0 | 15.95 Comm | 0.064662 | 0.064662 | 0.064662 | 0.0 | 4.24 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.1476 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 201 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 : 1019365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019365 -2590.7493 -2590.7493 -6739.1691 1484.1776 -253.18042 -21448.505 -2590.7493 0 1019400 -2590.8021 -2590.8021 -2959.7897 -1929.4946 -3033.005 -3916.8695 -2590.8021 0 1019500 -2590.8069 -2590.8069 80.655545 -30.259934 43.604485 228.62208 -2590.8069 0 1019600 -2590.807 -2590.807 -27.395632 -7.1396904 -50.864014 -24.183192 -2590.807 0 1019700 -2590.807 -2590.807 -18.535416 13.49612 -36.412656 -32.689711 -2590.807 0 1019800 -2590.807 -2590.807 -6.8922822 -17.634786 3.3708045 -6.4128646 -2590.807 0 1019900 -2590.807 -2590.807 0.037497709 0.037797807 0.02995098 0.04474434 -2590.807 0 1019944 -2590.807 -2590.807 0.0045832173 0.01259911 0.00055257607 0.00059796617 -2590.807 0 Loop time of 1.21959 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 = -2590.74928531 -2590.8069592 -2590.8069592 Force two-norm initial, final = 15.1245 1.58056e-05 Force max component initial, final = 14.3903 8.45004e-06 Final line search alpha, max atom move = 1 8.45004e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82149 | 0.82149 | 0.82149 | 0.0 | 67.36 Neigh | 0.23161 | 0.23161 | 0.23161 | 0.0 | 18.99 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 4.28 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.1134 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 192 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 : 1019944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019944 -2591.8031 -2591.8031 -8218.5828 1588.8085 -348.74394 -25895.813 -2591.8031 0 1020000 -2591.8863 -2591.8863 -1361.9984 -2303.7855 1628.737 -3410.9466 -2591.8863 0 1020100 -2591.8889 -2591.8889 -30.711779 -49.584772 -22.428865 -20.121698 -2591.8889 0 1020200 -2591.8889 -2591.8889 3.5643126 0.44240215 2.8403022 7.4102335 -2591.8889 0 1020300 -2591.8889 -2591.8889 3.0640774 4.17213 1.700903 3.3191993 -2591.8889 0 1020400 -2591.8889 -2591.8889 2.4040112 2.3193611 1.1492902 3.7433822 -2591.8889 0 1020500 -2591.8889 -2591.8889 -0.51517229 -0.68379127 -0.52861948 -0.33310612 -2591.8889 0 1020600 -2591.8889 -2591.8889 0.021530336 -0.0017763941 -0.15648946 0.22285686 -2591.8889 0 1020700 -2591.8889 -2591.8889 -0.0005835431 -0.0016613174 -0.0014482846 0.0013589727 -2591.8889 0 1020800 -2591.8889 -2591.8889 -5.8372391e-08 1.6290701e-07 2.2423256e-07 -5.6225673e-07 -2591.8889 0 1020840 -2591.8889 -2591.8889 -1.2203423e-06 -9.805763e-07 -1.4783788e-06 -1.2020717e-06 -2591.8889 0 Loop time of 1.75353 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.80309883 -2591.88892295 -2591.88892295 Force two-norm initial, final = 18.2577 1.44961e-09 Force max component initial, final = 17.3685 9.91207e-10 Final line search alpha, max atom move = 1 9.91207e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 72.63 Neigh | 0.23195 | 0.23195 | 0.23195 | 0.0 | 13.23 Comm | 0.072932 | 0.072932 | 0.072932 | 0.0 | 4.16 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.06 Other | | 0.1737 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 193 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 : 1020840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020840 -2593.0733 -2593.0733 -9602.8676 1514.8525 -192.63415 -30130.821 -2593.0733 0 1020900 -2593.1891 -2593.1891 -73.626027 -586.04941 595.26781 -230.09648 -2593.1891 0 1021000 -2593.1923 -2593.1923 -296.66914 -285.73787 -414.93136 -189.33819 -2593.1923 0 1021100 -2593.1923 -2593.1923 -18.282884 6.7916039 -59.843617 -1.7966381 -2593.1923 0 1021200 -2593.1923 -2593.1923 -19.489343 -20.500968 -11.787686 -26.179374 -2593.1923 0 1021300 -2593.1923 -2593.1923 -1.0301353 -1.7980817 -0.57146657 -0.72085771 -2593.1923 0 1021400 -2593.1923 -2593.1923 -0.16570592 2.5316297 -1.4326519 -1.5960956 -2593.1923 0 1021500 -2593.1923 -2593.1923 1.2238453 1.5805041 2.5395039 -0.44847194 -2593.1923 0 1021600 -2593.1923 -2593.1923 0.035791336 0.057726348 0.0098482364 0.039799423 -2593.1923 0 1021700 -2593.1923 -2593.1923 0.000113073 -0.00016020458 0.00043976784 5.9655742e-05 -2593.1923 0 1021711 -2593.1923 -2593.1923 -6.1417993e-05 1.0525838e-06 -5.5198148e-05 -0.00013010841 -2593.1923 0 Loop time of 1.61621 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.07328189 -2593.19234915 -2593.19234915 Force two-norm initial, final = 21.2435 9.53376e-08 Force max component initial, final = 20.2009 8.72301e-08 Final line search alpha, max atom move = 1 8.72301e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 73.67 Neigh | 0.19938 | 0.19938 | 0.19938 | 0.0 | 12.34 Comm | 0.065969 | 0.065969 | 0.065969 | 0.0 | 4.08 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.06 Other | | 0.159 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 172 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 : 1021711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021711 -2594.5668 -2594.5668 -10922.695 1336.8751 -0.085383761 -34104.874 -2594.5668 0 1021800 -2594.7225 -2594.7225 -303.3392 -128.89933 -1147.9437 366.82545 -2594.7225 0 1021900 -2594.7233 -2594.7233 0.1707318 1.5540698 13.033021 -14.074896 -2594.7233 0 1022000 -2594.7233 -2594.7233 61.579208 69.752305 114.59436 0.39096373 -2594.7233 0 1022100 -2594.7233 -2594.7233 13.742795 19.175736 24.392458 -2.3398091 -2594.7233 0 1022200 -2594.7233 -2594.7233 0.65555289 -0.097793559 -0.55095743 2.6154097 -2594.7233 0 1022300 -2594.7233 -2594.7233 -0.63762268 -0.53945203 2.6981026 -4.0715186 -2594.7233 0 1022400 -2594.7233 -2594.7233 -0.1240633 0.60970295 -0.069817641 -0.9120752 -2594.7233 0 1022404 -2594.7233 -2594.7233 0.33953969 0.83441432 0.11789303 0.066311708 -2594.7233 0 Loop time of 1.37097 on 1 procs for 693 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 = -2594.56678443 -2594.72331103 -2594.72331103 Force two-norm initial, final = 24.0515 0.000608992 Force max component initial, final = 22.8547 0.000558833 Final line search alpha, max atom move = 1 0.000558833 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95755 | 0.95755 | 0.95755 | 0.0 | 69.84 Neigh | 0.22761 | 0.22761 | 0.22761 | 0.0 | 16.60 Comm | 0.057968 | 0.057968 | 0.057968 | 0.0 | 4.23 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.1268 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 202 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 : 1022404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022404 -2596.2839 -2596.2839 -12405.113 549.28026 6.3150528 -37770.935 -2596.2839 0 1022500 -2596.4797 -2596.4797 -397.674 -1143.5217 -407.68441 358.18415 -2596.4797 0 1022600 -2596.4801 -2596.4801 -27.637606 -75.932656 -35.217874 28.237712 -2596.4801 0 1022700 -2596.4801 -2596.4801 9.083695 19.895703 2.4938782 4.8615043 -2596.4801 0 1022800 -2596.4801 -2596.4801 -1.3655693 -2.0153152 -0.73655173 -1.344841 -2596.4801 0 1022900 -2596.4801 -2596.4801 0.36393433 -4.3235084 -2.8557878 8.2710992 -2596.4801 0 1023000 -2596.4801 -2596.4801 -0.00097209727 0.0440511 -0.0044830668 -0.042484325 -2596.4801 0 1023096 -2596.4801 -2596.4801 -0.0002914281 0.003360398 -0.0012766015 -0.0029580808 -2596.4801 0 Loop time of 1.38743 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.28393774 -2596.48014196 -2596.48014196 Force two-norm initial, final = 26.6364 3.1356e-06 Force max component initial, final = 25.2982 2.24923e-06 Final line search alpha, max atom move = 1 2.24923e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95046 | 0.95046 | 0.95046 | 0.0 | 68.51 Neigh | 0.25211 | 0.25211 | 0.25211 | 0.0 | 18.17 Comm | 0.058141 | 0.058141 | 0.058141 | 0.0 | 4.19 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.06 Other | | 0.1258 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 208 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 : 1023096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023096 -2598.2024 -2598.2024 -13347.459 -255.30144 526.8316 -40313.906 -2598.2024 0 1023100 -2598.3389 -2598.3389 19123.487 25783.435 27808.436 3778.5898 -2598.3389 0 1023200 -2598.4323 -2598.4323 -231.7579 24.954947 -526.33257 -193.89607 -2598.4323 0 1023300 -2598.4328 -2598.4328 33.064731 -66.439288 -51.267671 216.90115 -2598.4328 0 1023400 -2598.4329 -2598.4329 9.758377 17.298075 -2.1642635 14.14132 -2598.4329 0 1023500 -2598.4329 -2598.4329 -260.76191 -249.27747 -460.86812 -72.140143 -2598.4329 0 1023595 -2598.4329 -2598.4329 0.11570536 -0.31974832 0.67951019 -0.012645797 -2598.4329 0 Loop time of 1.04554 on 1 procs for 499 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 = -2598.20239041 -2598.43292296 -2598.43292296 Force two-norm initial, final = 28.4669 0.000617042 Force max component initial, final = 26.9859 0.000454611 Final line search alpha, max atom move = 1 0.000454611 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64132 | 0.64132 | 0.64132 | 0.0 | 61.34 Neigh | 0.27451 | 0.27451 | 0.27451 | 0.0 | 26.26 Comm | 0.046953 | 0.046953 | 0.046953 | 0.0 | 4.49 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.05 Other | | 0.08213 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 255 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 : 1023595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023595 -2600.2663 -2600.2663 -14240.915 -1653.6503 862.64872 -41931.744 -2600.2663 0 1023600 -2600.4282 -2600.4282 -13776.864 -7344.0976 -6364.4546 -27622.041 -2600.4282 0 1023700 -2600.5151 -2600.5151 483.99067 741.32184 -281.92621 992.57637 -2600.5151 0 1023800 -2600.5179 -2600.5179 -7.3984029 -10.166301 -33.686639 21.657731 -2600.5179 0 1023900 -2600.5179 -2600.5179 1.3446672 10.106075 -1.5394521 -4.5326212 -2600.5179 0 1024000 -2600.5179 -2600.5179 50.791378 119.39816 112.5258 -79.54982 -2600.5179 0 1024100 -2600.5179 -2600.5179 0.0038896889 0.14419627 -0.2169865 0.084459296 -2600.5179 0 1024200 -2600.5179 -2600.5179 0.074593238 -0.0045927647 0.19109074 0.037281737 -2600.5179 0 1024300 -2600.5179 -2600.5179 -6.2972913e-05 0.00054053708 -0.00072464939 -4.8064288e-06 -2600.5179 0 1024400 -2600.5179 -2600.5179 -8.0121363e-06 -6.6446857e-05 -3.852099e-05 8.0931438e-05 -2600.5179 0 1024485 -2600.5179 -2600.5179 -1.7256902e-07 1.4846187e-06 9.8215333e-08 -2.1005411e-06 -2600.5179 0 Loop time of 1.61523 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.26629411 -2600.51794487 -2600.51794487 Force two-norm initial, final = 29.6421 1.73179e-09 Force max component initial, final = 28.0517 1.40533e-09 Final line search alpha, max atom move = 1 1.40533e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 72.87 Neigh | 0.21885 | 0.21885 | 0.21885 | 0.0 | 13.55 Comm | 0.065911 | 0.065911 | 0.065911 | 0.0 | 4.08 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1523 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 191 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 : 1024485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024485 -2602.3641 -2602.3641 -14031.276 -3266.6185 1866.0022 -40693.213 -2602.3641 0 1024500 -2602.5671 -2602.5671 8600.4999 5702.3213 12032.466 8066.7123 -2602.5671 0 1024600 -2602.6053 -2602.6053 -322.65966 -286.60405 -416.77646 -264.59849 -2602.6053 0 1024700 -2602.6069 -2602.6069 38.974805 74.101336 8.089051 34.73403 -2602.6069 0 1024800 -2602.607 -2602.607 -52.497902 -59.821798 -193.95334 96.281433 -2602.607 0 1024900 -2602.607 -2602.607 0.2045057 -7.1178751 2.0018743 5.7295179 -2602.607 0 1025000 -2602.607 -2602.607 0.39013832 0.10827469 0.54211762 0.52002264 -2602.607 0 1025100 -2602.607 -2602.607 0.2174789 0.10914424 0.17772619 0.36556629 -2602.607 0 1025200 -2602.607 -2602.607 -0.41634216 -0.48714883 -0.39105047 -0.37082717 -2602.607 0 1025300 -2602.607 -2602.607 0.0009936339 0.0029466411 0.0034278253 -0.0033935648 -2602.607 0 1025400 -2602.607 -2602.607 2.6741644e-06 -1.7104986e-05 -1.8271587e-05 4.3399065e-05 -2602.607 0 1025430 -2602.607 -2602.607 3.6903674e-05 3.0450201e-05 5.470076e-05 2.556006e-05 -2602.607 0 Loop time of 1.70657 on 1 procs for 945 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 = -2602.36414919 -2602.60698233 -2602.60698233 Force two-norm initial, final = 28.8994 4.91643e-08 Force max component initial, final = 27.2064 3.65507e-08 Final line search alpha, max atom move = 1 3.65507e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 73.76 Neigh | 0.21239 | 0.21239 | 0.21239 | 0.0 | 12.45 Comm | 0.070472 | 0.070472 | 0.070472 | 0.0 | 4.13 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.06 Other | | 0.1637 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 191 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 : 1025430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025430 -2604.3064 -2604.3064 -12992.423 -5389.9354 3138.0949 -36725.43 -2604.3064 0 1025500 -2604.4999 -2604.4999 -481.30067 1302.3126 -478.45164 -2267.7629 -2604.4999 0 1025600 -2604.5024 -2604.5024 -111.62809 171.84138 -67.367677 -439.35796 -2604.5024 0 1025700 -2604.5025 -2604.5025 20.718863 27.343778 -1.5692668 36.382077 -2604.5025 0 1025800 -2604.5025 -2604.5025 -57.740357 -39.877592 -62.605229 -70.738249 -2604.5025 0 1025900 -2604.5025 -2604.5025 -3.398173 -2.693096 -3.7967851 -3.7046379 -2604.5025 0 1026000 -2604.5025 -2604.5025 4.0426109 4.1276553 -2.4989435 10.499121 -2604.5025 0 1026100 -2604.5025 -2604.5025 -0.29859997 0.70953402 0.22811348 -1.8334474 -2604.5025 0 1026200 -2604.5025 -2604.5025 7.2789031e-05 3.2224766e-05 8.0445954e-05 0.00010569637 -2604.5025 0 1026293 -2604.5025 -2604.5025 1.7952426e-06 -2.2081798e-06 1.8005736e-06 5.7933339e-06 -2604.5025 0 Loop time of 1.53655 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.30637193 -2604.50249367 -2604.50249367 Force two-norm initial, final = 26.3171 4.55269e-09 Force max component initial, final = 24.5395 3.87146e-09 Final line search alpha, max atom move = 1 3.87146e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1256 | 1.1256 | 1.1256 | 0.0 | 73.25 Neigh | 0.20268 | 0.20268 | 0.20268 | 0.0 | 13.19 Comm | 0.063052 | 0.063052 | 0.063052 | 0.0 | 4.10 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1441 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 189 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 : 1026293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026293 -2605.8417 -2605.8417 -9988.4101 -7290.8414 5097.7704 -27772.159 -2605.8417 0 1026300 -2605.9196 -2605.9196 -840.63663 1250.615 -3384.2197 -388.30519 -2605.9196 0 1026400 -2605.9556 -2605.9556 -118.3105 -117.46987 -215.95312 -21.508506 -2605.9556 0 1026500 -2605.9559 -2605.9559 32.190625 51.548728 8.5155073 36.507639 -2605.9559 0 1026600 -2605.956 -2605.956 -1.8367254 -0.45230435 -2.9069237 -2.1509483 -2605.956 0 1026700 -2605.956 -2605.956 -2.9568408 0.99072887 -4.180899 -5.6803522 -2605.956 0 1026800 -2605.956 -2605.956 0.13702934 0.74811752 -0.4048408 0.067811283 -2605.956 0 1026900 -2605.956 -2605.956 0.088363868 0.084688668 0.074499465 0.10590347 -2605.956 0 1027000 -2605.956 -2605.956 -0.0074508804 -0.0066061809 0.0034876587 -0.019234119 -2605.956 0 1027100 -2605.956 -2605.956 -0.00020328818 8.0648409e-05 -0.00080910168 0.00011858874 -2605.956 0 1027114 -2605.956 -2605.956 1.2342253e-05 -4.2563099e-05 6.1256016e-05 1.8333843e-05 -2605.956 0 Loop time of 1.55608 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.8417453 -2605.95596626 -2605.95596626 Force two-norm initial, final = 20.5755 5.51362e-08 Force max component initial, final = 18.5476 4.08892e-08 Final line search alpha, max atom move = 1 4.08892e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 70.89 Neigh | 0.24232 | 0.24232 | 0.24232 | 0.0 | 15.57 Comm | 0.064737 | 0.064737 | 0.064737 | 0.0 | 4.16 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1449 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 220 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 : 1027114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027114 -2606.7267 -2606.7267 -6022.1329 -9342.171 7181.8748 -15906.103 -2606.7267 0 1027200 -2606.7624 -2606.7624 -5.1495669 140.43347 -43.300324 -112.58185 -2606.7624 0 1027300 -2606.7628 -2606.7628 -7.0201351 6.6664018 -9.8613193 -17.865488 -2606.7628 0 1027400 -2606.7628 -2606.7628 0.87070402 -7.472822 2.2683503 7.8165838 -2606.7628 0 1027500 -2606.7628 -2606.7628 0.29285884 0.5475071 1.3933691 -1.0622997 -2606.7628 0 1027600 -2606.7628 -2606.7628 0.044577536 0.049744597 0.047141194 0.036846816 -2606.7628 0 1027624 -2606.7628 -2606.7628 0.076783574 0.076253276 0.08465499 0.069442458 -2606.7628 0 Loop time of 0.988529 on 1 procs for 510 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 = -2606.72673388 -2606.76279722 -2606.76279722 Force two-norm initial, final = 13.7416 9.65078e-05 Force max component initial, final = 10.6189 5.64925e-05 Final line search alpha, max atom move = 1 5.64925e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70961 | 0.70961 | 0.70961 | 0.0 | 71.78 Neigh | 0.14248 | 0.14248 | 0.14248 | 0.0 | 14.41 Comm | 0.040836 | 0.040836 | 0.040836 | 0.0 | 4.13 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.06 Other | | 0.09487 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 124 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 : 1027624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027624 -2606.8644 -2606.8644 -963.23906 -9725.7664 8930.3899 -2094.3407 -2606.8644 0 1027700 -2606.8663 -2606.8663 2.075509 2.6511386 -27.543656 31.119044 -2606.8663 0 1027800 -2606.8663 -2606.8663 0.30579769 0.17440636 0.15369147 0.58929524 -2606.8663 0 1027900 -2606.8663 -2606.8663 0.96126291 1.2776338 1.0161849 0.58996997 -2606.8663 0 1028000 -2606.8663 -2606.8663 -0.00156211 -0.013220085 -0.032935271 0.041469026 -2606.8663 0 1028100 -2606.8663 -2606.8663 -6.5927106e-05 -0.00011442324 -0.00011956804 3.6209958e-05 -2606.8663 0 1028200 -2606.8663 -2606.8663 -1.0499302e-05 -8.9630432e-06 -2.8486483e-06 -1.9686214e-05 -2606.8663 0 1028273 -2606.8663 -2606.8663 4.7362184e-07 2.5822559e-07 4.4894411e-07 7.1369583e-07 -2606.8663 0 Loop time of 1.36461 on 1 procs for 649 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 = -2606.86439187 -2606.86634486 -2606.86634486 Force two-norm initial, final = 8.93523 6.04085e-10 Force max component initial, final = 6.49161 4.76367e-10 Final line search alpha, max atom move = 1 4.76367e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 78.34 Neigh | 0.090175 | 0.090175 | 0.090175 | 0.0 | 6.61 Comm | 0.075565 | 0.075565 | 0.075565 | 0.0 | 5.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.06 Other | | 0.1288 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028273 -2606.378 -2606.378 3795.3238 -9232.3333 10396.997 10221.308 -2606.378 0 1028300 -2606.3916 -2606.3916 -1064.5093 -1546.1165 -614.75481 -1032.6566 -2606.3916 0 1028400 -2606.3928 -2606.3928 -101.04969 -180.01499 -152.32604 29.191969 -2606.3928 0 1028500 -2606.3928 -2606.3928 -5.3055721 -37.360413 57.97789 -36.534193 -2606.3928 0 1028600 -2606.3928 -2606.3928 4.6664874 4.4624076 -19.530645 29.067699 -2606.3928 0 1028700 -2606.3928 -2606.3928 -0.17445021 -0.9813702 0.71812812 -0.26010856 -2606.3928 0 1028800 -2606.3928 -2606.3928 0.075093309 0.65746524 -0.33221983 -0.099965484 -2606.3928 0 1028900 -2606.3928 -2606.3928 0.20578484 0.051879585 0.19545963 0.3700153 -2606.3928 0 1029000 -2606.3928 -2606.3928 0.01141175 0.00022144995 0.053431919 -0.019418118 -2606.3928 0 1029100 -2606.3928 -2606.3928 4.3271748e-06 -2.1741085e-05 3.4803657e-05 -8.1047292e-08 -2606.3928 0 1029182 -2606.3928 -2606.3928 -2.4636896e-06 -1.5187985e-06 -3.7933778e-06 -2.0788927e-06 -2606.3928 0 Loop time of 2.30238 on 1 procs for 909 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 = -2606.37804992 -2606.39283099 -2606.39283099 Force two-norm initial, final = 11.7706 3.20121e-09 Force max component initial, final = 6.93941 2.53163e-09 Final line search alpha, max atom move = 1 2.53163e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 75.67 Neigh | 0.22942 | 0.22942 | 0.22942 | 0.0 | 9.96 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 4.55 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.2248 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 158 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 : 1029182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029182 -2605.5267 -2605.5267 6500.4168 -8233.6499 10069.589 17665.311 -2605.5267 0 1029200 -2605.5628 -2605.5628 67.42588 -6.4113832 -471.10104 679.79006 -2605.5628 0 1029300 -2605.5672 -2605.5672 -190.93821 -450.12603 -90.66311 -32.025496 -2605.5672 0 1029400 -2605.5672 -2605.5672 -10.96357 -22.121096 -25.070202 14.300588 -2605.5672 0 1029500 -2605.5672 -2605.5672 -2.5654029 -3.8169737 -3.7685434 -0.11069159 -2605.5672 0 1029600 -2605.5672 -2605.5672 1.1919363 1.4802995 1.8422923 0.25321716 -2605.5672 0 1029700 -2605.5672 -2605.5672 -0.13590249 0.64075935 0.015925654 -1.0643925 -2605.5672 0 1029748 -2605.5672 -2605.5672 -0.30611616 -0.34106331 0.33140301 -0.90868819 -2605.5672 0 Loop time of 1.22787 on 1 procs for 566 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 = -2605.52674702 -2605.56724059 -2605.56724059 Force two-norm initial, final = 15.2494 0.000979303 Force max component initial, final = 11.792 0.000606536 Final line search alpha, max atom move = 1 0.000606536 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8234 | 0.8234 | 0.8234 | 0.0 | 67.06 Neigh | 0.20988 | 0.20988 | 0.20988 | 0.0 | 17.09 Comm | 0.070168 | 0.070168 | 0.070168 | 0.0 | 5.71 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.1237 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 164 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 : 1029748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029748 -2604.5529 -2604.5529 7799.7698 -6912.8163 9210.4016 21101.724 -2604.5529 0 1029800 -2604.6052 -2604.6052 1156.4438 2726.8206 2566.0139 -1823.5032 -2604.6052 0 1029900 -2604.6075 -2604.6075 -256.19862 -26.219489 -485.80952 -256.56687 -2604.6075 0 1030000 -2604.6075 -2604.6075 -23.427468 3.6452825 -66.162487 -7.7651989 -2604.6075 0 1030100 -2604.6075 -2604.6075 1.9883568 -4.2086368 15.803509 -5.6298022 -2604.6075 0 1030200 -2604.6075 -2604.6075 4.0712755 5.3343228 4.2346233 2.6448802 -2604.6075 0 1030300 -2604.6075 -2604.6075 -0.38393581 -1.7177961 0.73094872 -0.16496004 -2604.6075 0 1030400 -2604.6075 -2604.6075 -0.51979075 -0.34099573 -0.15793273 -1.0604438 -2604.6075 0 1030429 -2604.6075 -2604.6075 0.046243856 -0.22989676 0.36556826 0.0030600677 -2604.6075 0 Loop time of 1.47856 on 1 procs for 681 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 = -2604.55293429 -2604.60752159 -2604.60752159 Force two-norm initial, final = 16.8077 0.000371209 Force max component initial, final = 14.0888 0.00024411 Final line search alpha, max atom move = 1 0.00024411 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 73.20 Neigh | 0.18777 | 0.18777 | 0.18777 | 0.0 | 12.70 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 3.31 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.05 Other | | 0.1587 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 142 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 : 1030429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030429 -2603.6214 -2603.6214 7543.1113 -5783.2297 7811.8421 20600.722 -2603.6214 0 1030500 -2603.6718 -2603.6718 -112.18236 -110.82778 47.006082 -272.72539 -2603.6718 0 1030600 -2603.673 -2603.673 -45.568012 25.563582 -52.204921 -110.0627 -2603.673 0 1030700 -2603.673 -2603.673 0.26391428 0.27616593 -4.2865215 4.8020984 -2603.673 0 1030800 -2603.673 -2603.673 -0.055028608 -0.073703981 -0.20763802 0.11625618 -2603.673 0 1030900 -2603.673 -2603.673 -0.9739996 -0.62231705 -1.7137138 -0.58596799 -2603.673 0 1030976 -2603.673 -2603.673 0.0023813483 -0.036327277 0.035863602 0.00760772 -2603.673 0 Loop time of 1.1472 on 1 procs for 547 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 = -2603.62137639 -2603.67297062 -2603.67297062 Force two-norm initial, final = 15.9698 7.75696e-05 Force max component initial, final = 13.7578 2.42694e-05 Final line search alpha, max atom move = 1 2.42694e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76576 | 0.76576 | 0.76576 | 0.0 | 66.75 Neigh | 0.22658 | 0.22658 | 0.22658 | 0.0 | 19.75 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 3.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.05 Other | | 0.1106 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 156 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 : 1030976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030976 -2602.8237 -2602.8237 6606.4815 -4373.6016 6364.8935 17828.153 -2602.8237 0 1031000 -2602.8591 -2602.8591 371.3975 -640.94575 1078.5312 676.607 -2602.8591 0 1031100 -2602.8624 -2602.8624 110.12797 158.82858 74.924152 96.631179 -2602.8624 0 1031200 -2602.8625 -2602.8625 -10.769083 -24.941393 1.9799695 -9.3458253 -2602.8625 0 1031300 -2602.8625 -2602.8625 10.682722 3.3785658 8.7300046 19.939595 -2602.8625 0 1031400 -2602.8625 -2602.8625 0.48270338 0.60500823 1.2241104 -0.38100843 -2602.8625 0 1031483 -2602.8625 -2602.8625 0.15527739 0.0084610857 -0.17712624 0.63449733 -2602.8625 0 Loop time of 1.00494 on 1 procs for 507 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 = -2602.82369026 -2602.86254644 -2602.86254644 Force two-norm initial, final = 13.6416 0.00052207 Force max component initial, final = 11.9091 0.000423827 Final line search alpha, max atom move = 1 0.000423827 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68971 | 0.68971 | 0.68971 | 0.0 | 68.63 Neigh | 0.18655 | 0.18655 | 0.18655 | 0.0 | 18.56 Comm | 0.04122 | 0.04122 | 0.04122 | 0.0 | 4.10 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.08678 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 164 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 : 1031483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031483 -2602.2098 -2602.2098 5063.9593 -3113.0184 4554.4657 13750.431 -2602.2098 0 1031500 -2602.2298 -2602.2298 153.14486 -80.518466 -246.91459 786.86763 -2602.2298 0 1031600 -2602.2332 -2602.2332 152.66352 375.65001 -301.96801 384.30856 -2602.2332 0 1031700 -2602.2332 -2602.2332 -13.186034 -19.923186 -1.3376944 -18.297221 -2602.2332 0 1031800 -2602.2332 -2602.2332 -2.3551521 -3.0027098 -2.8679418 -1.1948048 -2602.2332 0 1031900 -2602.2332 -2602.2332 0.27804426 1.030199 1.228596 -1.4246622 -2602.2332 0 1032000 -2602.2332 -2602.2332 -0.026865093 -0.0093363898 -0.0017895071 -0.069469383 -2602.2332 0 1032100 -2602.2332 -2602.2332 -0.00050564301 -0.00079721779 -0.00085550781 0.00013579656 -2602.2332 0 1032200 -2602.2332 -2602.2332 -4.8512262e-07 -7.4274156e-07 3.6034488e-06 -4.3160751e-06 -2602.2332 0 1032237 -2602.2332 -2602.2332 1.1682554e-05 1.338011e-05 -7.4790395e-06 2.914659e-05 -2602.2332 0 Loop time of 1.72418 on 1 procs for 754 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 = -2602.20981629 -2602.23320344 -2602.23320344 Force two-norm initial, final = 10.4161 2.35768e-08 Force max component initial, final = 9.18726 1.94737e-08 Final line search alpha, max atom move = 1 1.94737e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 73.68 Neigh | 0.2085 | 0.2085 | 0.2085 | 0.0 | 12.09 Comm | 0.06962 | 0.06962 | 0.06962 | 0.0 | 4.04 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1746 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 147 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 : 1032237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032237 -2601.8042 -2601.8042 3250.1371 -2231.2272 2898.5086 9083.13 -2601.8042 0 1032300 -2601.8145 -2601.8145 141.20976 114.80271 342.22212 -33.395555 -2601.8145 0 1032400 -2601.8147 -2601.8147 -97.923874 -101.73287 -174.99476 -17.043988 -2601.8147 0 1032500 -2601.8147 -2601.8147 4.5435265 0.79321393 11.492023 1.3453425 -2601.8147 0 1032600 -2601.8147 -2601.8147 -20.541568 -19.457089 -26.724287 -15.443327 -2601.8147 0 1032700 -2601.8147 -2601.8147 0.92620145 0.31053979 0.28140697 2.1866576 -2601.8147 0 1032787 -2601.8147 -2601.8147 0.079817415 0.07549337 0.032488185 0.13147069 -2601.8147 0 Loop time of 1.0148 on 1 procs for 550 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 = -2601.80424995 -2601.8146838 -2601.8146838 Force two-norm initial, final = 6.8837 0.000147464 Force max component initial, final = 6.06989 8.78552e-05 Final line search alpha, max atom move = 1 8.78552e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72553 | 0.72553 | 0.72553 | 0.0 | 71.49 Neigh | 0.14799 | 0.14799 | 0.14799 | 0.0 | 14.58 Comm | 0.048711 | 0.048711 | 0.048711 | 0.0 | 4.80 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.06 Other | | 0.09185 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 140 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 : 1032787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032787 -2601.62 -2601.62 1525.0725 -1023.2628 1406.3106 4192.1697 -2601.62 0 1032800 -2601.6218 -2601.6218 411.70904 669.01808 -158.63684 724.74587 -2601.6218 0 1032900 -2601.6223 -2601.6223 40.352999 82.729669 -26.042816 64.372145 -2601.6223 0 1033000 -2601.6223 -2601.6223 -1.4406038 -2.4965958 -3.626246 1.8010303 -2601.6223 0 1033100 -2601.6223 -2601.6223 -4.9054241 -2.328401 5.5070858 -17.894957 -2601.6223 0 1033200 -2601.6223 -2601.6223 0.78359628 0.93309922 0.94725329 0.47043634 -2601.6223 0 1033300 -2601.6223 -2601.6223 0.00022486578 -0.15759828 -0.71608453 0.87435741 -2601.6223 0 1033354 -2601.6223 -2601.6223 0.11015132 0.22830531 0.24603192 -0.14388326 -2601.6223 0 Loop time of 1.37848 on 1 procs for 567 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 = -2601.62001409 -2601.62227626 -2601.62227626 Force two-norm initial, final = 3.18974 0.000312695 Force max component initial, final = 2.8018 0.000164441 Final line search alpha, max atom move = 1 0.000164441 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 78.77 Neigh | 0.12094 | 0.12094 | 0.12094 | 0.0 | 8.77 Comm | 0.061768 | 0.061768 | 0.061768 | 0.0 | 4.48 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.05 Other | | 0.1091 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033354 -2601.6596 -2601.6596 -267.26292 162.54927 -224.4697 -739.86834 -2601.6596 0 1033400 -2601.6597 -2601.6597 -35.125983 26.998917 -30.943641 -101.43323 -2601.6597 0 1033500 -2601.6597 -2601.6597 -26.369549 -45.914164 -19.576287 -13.618194 -2601.6597 0 1033600 -2601.6597 -2601.6597 0.99441094 1.04754 0.84431386 1.091379 -2601.6597 0 1033700 -2601.6597 -2601.6597 -0.073756242 -0.17527003 -0.19746035 0.15146165 -2601.6597 0 1033800 -2601.6597 -2601.6597 0.0025511094 0.015251001 0.012540141 -0.020137813 -2601.6597 0 1033900 -2601.6597 -2601.6597 5.6449842e-06 0.00016672739 -0.00013848741 -1.130503e-05 -2601.6597 0 1033998 -2601.6597 -2601.6597 -1.9661222e-07 1.7631102e-06 -2.3979583e-06 4.501146e-08 -2601.6597 0 Loop time of 2.08973 on 1 procs for 644 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 = -2601.65961869 -2601.65968538 -2601.65968538 Force two-norm initial, final = 0.55358 2.28366e-09 Force max component initial, final = 0.494513 1.60273e-09 Final line search alpha, max atom move = 1 1.60273e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6147 | 1.6147 | 1.6147 | 0.0 | 77.27 Neigh | 0.16102 | 0.16102 | 0.16102 | 0.0 | 7.71 Comm | 0.077249 | 0.077249 | 0.077249 | 0.0 | 3.70 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.2359 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033998 -2601.9226 -2601.9226 -2136.1869 1085.0573 -1795.1453 -5698.4727 -2601.9226 0 1034000 -2601.9229 -2601.9229 -1025.7834 -1933.2493 -1234.3453 90.244488 -2601.9229 0 1034100 -2601.9266 -2601.9266 8.7855225 -13.507062 -14.61804 54.48167 -2601.9266 0 1034200 -2601.9266 -2601.9266 -11.028247 0.098307343 -15.41588 -17.767169 -2601.9266 0 1034300 -2601.9266 -2601.9266 -1.618481 -0.9200883 -5.9238489 1.9884942 -2601.9266 0 1034400 -2601.9266 -2601.9266 -1.8812664 -0.56717847 -2.9909543 -2.0856664 -2601.9266 0 1034451 -2601.9266 -2601.9266 0.011549538 0.015709644 0.063636998 -0.044698028 -2601.9266 0 Loop time of 1.0727 on 1 procs for 453 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 = -2601.92255662 -2601.92660869 -2601.92660869 Force two-norm initial, final = 4.25849 0.000100819 Force max component initial, final = 3.80871 4.25303e-05 Final line search alpha, max atom move = 1 4.25303e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74403 | 0.74403 | 0.74403 | 0.0 | 69.36 Neigh | 0.19734 | 0.19734 | 0.19734 | 0.0 | 18.40 Comm | 0.041662 | 0.041662 | 0.041662 | 0.0 | 3.88 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.05 Other | | 0.08901 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 158 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 : 1034451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034451 -2602.4027 -2602.4027 -3488.6005 2507.6034 -3150.4832 -9822.9218 -2602.4027 0 1034500 -2602.4154 -2602.4154 177.91004 390.67162 -53.836685 196.89519 -2602.4154 0 1034600 -2602.416 -2602.416 -25.495496 45.112455 15.756672 -137.35561 -2602.416 0 1034700 -2602.416 -2602.416 -8.8421901 -11.835524 -15.362089 0.67104275 -2602.416 0 1034800 -2602.416 -2602.416 -24.797886 -66.462364 17.444197 -25.37549 -2602.416 0 1034900 -2602.416 -2602.416 -0.2240387 -0.21276309 -0.063068514 -0.39628448 -2602.416 0 1035000 -2602.416 -2602.416 0.0066584047 0.0043213679 -0.053197449 0.068851295 -2602.416 0 1035012 -2602.416 -2602.416 -0.064947848 -0.075032188 -0.11406524 -0.0057461179 -2602.416 0 Loop time of 1.14179 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.40272914 -2602.41598542 -2602.41598542 Force two-norm initial, final = 7.46782 9.79561e-05 Force max component initial, final = 6.56485 7.62234e-05 Final line search alpha, max atom move = 1 7.62234e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76899 | 0.76899 | 0.76899 | 0.0 | 67.35 Neigh | 0.21679 | 0.21679 | 0.21679 | 0.0 | 18.99 Comm | 0.049419 | 0.049419 | 0.049419 | 0.0 | 4.33 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.1057 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 186 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 : 1035012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035012 -2603.0831 -2603.0831 -5188.4169 3232.5887 -4682.2429 -14115.596 -2603.0831 0 1035100 -2603.1095 -2603.1095 -384.14197 -595.41015 -185.22582 -371.78995 -2603.1095 0 1035200 -2603.1097 -2603.1097 -11.028744 -6.7207429 -4.6569548 -21.708536 -2603.1097 0 1035300 -2603.1097 -2603.1097 -2.7812739 -1.1515772 -1.3062796 -5.8859649 -2603.1097 0 1035400 -2603.1097 -2603.1097 0.34268964 0.73918515 0.081184944 0.20769884 -2603.1097 0 1035500 -2603.1097 -2603.1097 0.15395443 0.17576637 0.41461817 -0.12852125 -2603.1097 0 1035561 -2603.1097 -2603.1097 -0.00030895496 -0.00069726186 -0.0012048751 0.0009752721 -2603.1097 0 Loop time of 1.02403 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.08308845 -2603.10968267 -2603.10968267 Force two-norm initial, final = 10.6865 2.69771e-06 Force max component initial, final = 9.43247 8.05007e-07 Final line search alpha, max atom move = 1 8.05007e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69106 | 0.69106 | 0.69106 | 0.0 | 67.48 Neigh | 0.19852 | 0.19852 | 0.19852 | 0.0 | 19.39 Comm | 0.044263 | 0.044263 | 0.044263 | 0.0 | 4.32 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.08945 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 174 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 : 1035561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035561 -2603.9309 -2603.9309 -6232.0231 4441.9056 -6042.0619 -17095.913 -2603.9309 0 1035600 -2603.9688 -2603.9688 -5.4292374 499.2359 878.98208 -1394.5057 -2603.9688 0 1035700 -2603.9712 -2603.9712 -37.505037 -96.819094 -5.7591895 -9.9368277 -2603.9712 0 1035800 -2603.9712 -2603.9712 0.9934954 7.1172303 -0.66200551 -3.4747386 -2603.9712 0 1035900 -2603.9712 -2603.9712 8.7513222 8.0455769 9.1800979 9.0282917 -2603.9712 0 1036000 -2603.9712 -2603.9712 2.204527 4.3968032 -1.5255415 3.7423194 -2603.9712 0 1036100 -2603.9712 -2603.9712 -1.0354059 -2.3317259 -0.034411397 -0.74008031 -2603.9712 0 1036200 -2603.9712 -2603.9712 -0.57908561 -0.36459465 -1.0703159 -0.3023463 -2603.9712 0 1036300 -2603.9712 -2603.9712 -0.067512772 -0.85439344 0.53498651 0.11686862 -2603.9712 0 1036400 -2603.9712 -2603.9712 -0.040354369 0.039714931 -0.089306925 -0.071471111 -2603.9712 0 1036482 -2603.9712 -2603.9712 -0.046073888 -0.27202986 0.098541135 0.035267067 -2603.9712 0 Loop time of 1.7601 on 1 procs for 921 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.93087763 -2603.97121114 -2603.97121114 Force two-norm initial, final = 13.1078 0.000199216 Force max component initial, final = 11.4218 0.000181685 Final line search alpha, max atom move = 1 0.000181685 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.308 | 1.308 | 1.308 | 0.0 | 74.31 Neigh | 0.20404 | 0.20404 | 0.20404 | 0.0 | 11.59 Comm | 0.067926 | 0.067926 | 0.067926 | 0.0 | 3.86 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.06 Other | | 0.1788 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 168 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 : 1036482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036482 -2604.8825 -2604.8825 -7018.1144 5464.7563 -7391.3829 -19127.717 -2604.8825 0 1036500 -2604.9266 -2604.9266 -458.23167 812.32842 -1517.802 -669.2214 -2604.9266 0 1036600 -2604.9326 -2604.9326 -147.53889 -120.19315 -166.6485 -155.77501 -2604.9326 0 1036700 -2604.9329 -2604.9329 -8.7993747 4.3428537 -29.730327 -1.0106504 -2604.9329 0 1036800 -2604.9329 -2604.9329 32.929997 67.813906 -7.5245185 38.500604 -2604.9329 0 1036900 -2604.9329 -2604.9329 2.9608329 -2.4347401 -9.8665733 21.183812 -2604.9329 0 1037000 -2604.9329 -2604.9329 0.60139384 0.89823319 0.33264177 0.57330657 -2604.9329 0 1037100 -2604.9329 -2604.9329 0.15527768 0.10909312 0.32138191 0.035358008 -2604.9329 0 1037162 -2604.9329 -2604.9329 0.0029277514 0.0050182209 -0.017921507 0.02168654 -2604.9329 0 Loop time of 1.44862 on 1 procs for 680 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 = -2604.88253625 -2604.93287281 -2604.93287281 Force two-norm initial, final = 14.8646 1.99136e-05 Force max component initial, final = 12.7764 1.44863e-05 Final line search alpha, max atom move = 1 1.44863e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 69.53 Neigh | 0.24831 | 0.24831 | 0.24831 | 0.0 | 17.14 Comm | 0.065137 | 0.065137 | 0.065137 | 0.0 | 4.50 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.06 Other | | 0.1269 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 196 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 : 1037162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037162 -2605.8306 -2605.8306 -6812.1394 6770.423 -8536.6255 -18670.216 -2605.8306 0 1037200 -2605.8764 -2605.8764 1149.7688 3679.3374 922.56597 -1152.5969 -2605.8764 0 1037300 -2605.8793 -2605.8793 -326.53361 -231.50945 -277.19668 -470.89468 -2605.8793 0 1037400 -2605.8795 -2605.8795 -3.7574503 -2.7401304 -0.0053988628 -8.5268216 -2605.8795 0 1037500 -2605.8795 -2605.8795 6.2182805 -10.87447 5.6071187 23.922193 -2605.8795 0 1037600 -2605.8795 -2605.8795 0.0069119455 -0.39386704 0.12272632 0.29187655 -2605.8795 0 1037700 -2605.8795 -2605.8795 0.26835441 0.19968491 0.40475212 0.2006262 -2605.8795 0 1037800 -2605.8795 -2605.8795 -0.00012611363 0.0012058172 -0.00073292218 -0.00085123588 -2605.8795 0 1037900 -2605.8795 -2605.8795 4.1368971e-07 -6.208377e-07 2.2555554e-06 -3.9364862e-07 -2605.8795 0 1037999 -2605.8795 -2605.8795 2.6000291e-08 5.8925878e-09 -8.0530514e-09 8.0161335e-08 -2605.8795 0 Loop time of 2.10911 on 1 procs for 837 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 = -2605.83061321 -2605.87947129 -2605.87947129 Force two-norm initial, final = 15.0907 6.89188e-11 Force max component initial, final = 12.4676 5.35336e-11 Final line search alpha, max atom move = 1 5.35336e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5695 | 1.5695 | 1.5695 | 0.0 | 74.42 Neigh | 0.22548 | 0.22548 | 0.22548 | 0.0 | 10.69 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 4.80 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.05 Other | | 0.2116 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 186 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 : 1037999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037999 -2606.5997 -2606.5997 -5329.9124 8006.6995 -9342.6361 -14653.8 -2606.5997 0 1038000 -2606.6021 -2606.6021 3672.7257 6579.9288 1634.7677 2803.4806 -2606.6021 0 1038100 -2606.6311 -2606.6311 -47.540694 -49.204763 -105.53971 12.122395 -2606.6311 0 1038200 -2606.6313 -2606.6313 -156.79708 -71.359931 -166.00008 -233.03123 -2606.6313 0 1038300 -2606.6313 -2606.6313 -4.7786933 -1.4085403 2.4949524 -15.422492 -2606.6313 0 1038400 -2606.6313 -2606.6313 -0.56852158 -1.1930742 0.040180498 -0.55267107 -2606.6313 0 1038407 -2606.6313 -2606.6313 0.73478922 -0.93332481 1.7066707 1.4310218 -2606.6313 0 Loop time of 1.36187 on 1 procs for 408 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 = -2606.5996557 -2606.63125975 -2606.63125975 Force two-norm initial, final = 13.254 0.00171911 Force max component initial, final = 9.78319 0.0011394 Final line search alpha, max atom move = 1 0.0011394 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84675 | 0.84675 | 0.84675 | 0.0 | 62.18 Neigh | 0.33478 | 0.33478 | 0.33478 | 0.0 | 24.58 Comm | 0.042424 | 0.042424 | 0.042424 | 0.0 | 3.12 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.04 Other | | 0.1373 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 176 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 : 1038407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038407 -2606.9526 -2606.9526 -2311.0825 9176.3888 -9509.7947 -6599.8417 -2606.9526 0 1038500 -2606.96 -2606.96 17.970774 75.221984 -11.713857 -9.5958052 -2606.96 0 1038600 -2606.9601 -2606.9601 -14.042445 0.18272708 -25.544979 -16.765082 -2606.9601 0 1038700 -2606.9601 -2606.9601 -2.715747 -1.8408338 -3.5681886 -2.7382184 -2606.9601 0 1038800 -2606.9601 -2606.9601 -0.18790189 1.3537865 -5.1833141 3.2658219 -2606.9601 0 1038900 -2606.9601 -2606.9601 -2.3925375 -2.6406646 -1.3714515 -3.1654964 -2606.9601 0 1038939 -2606.9601 -2606.9601 0.77291655 0.66369431 0.21854871 1.4365066 -2606.9601 0 Loop time of 1.11561 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.95255346 -2606.96014683 -2606.96014683 Force two-norm initial, final = 9.98934 0.00113077 Force max component initial, final = 6.34778 0.000958897 Final line search alpha, max atom move = 1 0.000958897 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80678 | 0.80678 | 0.80678 | 0.0 | 72.32 Neigh | 0.14609 | 0.14609 | 0.14609 | 0.0 | 13.09 Comm | 0.046047 | 0.046047 | 0.046047 | 0.0 | 4.13 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.1158 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038939 -2606.6514 -2606.6514 2350.3512 9870.1726 -8833.5018 6014.3827 -2606.6514 0 1039000 -2606.6574 -2606.6574 -22.936548 -304.56136 130.39128 105.36044 -2606.6574 0 1039100 -2606.6575 -2606.6575 -33.712642 -21.723561 -47.569402 -31.844964 -2606.6575 0 1039200 -2606.6575 -2606.6575 4.3322748 -0.0080598468 10.629069 2.3758148 -2606.6575 0 1039300 -2606.6575 -2606.6575 -0.28087207 -0.53292194 -0.044001675 -0.2656926 -2606.6575 0 1039400 -2606.6575 -2606.6575 0.023087633 0.36648778 -0.1359626 -0.16126228 -2606.6575 0 1039500 -2606.6575 -2606.6575 0.0083569152 -0.00017281657 -0.047407122 0.072650684 -2606.6575 0 1039519 -2606.6575 -2606.6575 0.028447926 -0.0029747754 0.05613171 0.032186845 -2606.6575 0 Loop time of 1.26585 on 1 procs for 580 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 = -2606.6513686 -2606.65752576 -2606.65752576 Force two-norm initial, final = 9.81883 4.36926e-05 Force max component initial, final = 6.58783 3.74764e-05 Final line search alpha, max atom move = 1 3.74764e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95223 | 0.95223 | 0.95223 | 0.0 | 75.23 Neigh | 0.11843 | 0.11843 | 0.11843 | 0.0 | 9.36 Comm | 0.057834 | 0.057834 | 0.057834 | 0.0 | 4.57 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.06 Other | | 0.1364 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039519 -2605.5844 -2605.5844 7894.3177 9556.3461 -7383.1612 21509.768 -2605.5844 0 1039600 -2605.6435 -2605.6435 -81.240254 51.372471 -71.219873 -223.87336 -2605.6435 0 1039700 -2605.644 -2605.644 -9.2545028 -16.199775 -3.1672614 -8.3964717 -2605.644 0 1039800 -2605.644 -2605.644 3.999254 17.1116 -11.159462 6.0456236 -2605.644 0 1039900 -2605.644 -2605.644 1.2506334 0.036589669 1.2885543 2.4267561 -2605.644 0 1040000 -2605.644 -2605.644 -0.041498992 0.48303671 -0.023659383 -0.5838743 -2605.644 0 1040023 -2605.644 -2605.644 -0.61826174 -1.5149585 0.41850348 -0.75833021 -2605.644 0 Loop time of 1.32196 on 1 procs for 504 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 = -2605.58435234 -2605.6440214 -2605.6440214 Force two-norm initial, final = 17.2726 0.00122047 Force max component initial, final = 14.3577 0.00101137 Final line search alpha, max atom move = 1 0.00101137 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87818 | 0.87818 | 0.87818 | 0.0 | 66.43 Neigh | 0.27944 | 0.27944 | 0.27944 | 0.0 | 21.14 Comm | 0.05139 | 0.05139 | 0.05139 | 0.0 | 3.89 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.05 Other | | 0.1121 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 184 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 : 1040023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040023 -2603.8714 -2603.8714 13059.437 8266.4768 -5404.3662 36316.2 -2603.8714 0 1040100 -2604.0273 -2604.0273 344.13411 -462.12446 1436.4423 58.084516 -2604.0273 0 1040200 -2604.0289 -2604.0289 -42.191512 -46.308168 -39.229642 -41.036726 -2604.0289 0 1040300 -2604.0289 -2604.0289 33.563622 77.440157 84.04906 -60.798352 -2604.0289 0 1040400 -2604.0289 -2604.0289 3.0066185 2.0974446 3.2071971 3.715214 -2604.0289 0 1040500 -2604.0289 -2604.0289 1.3880078 -7.9638303 2.9697583 9.1580953 -2604.0289 0 1040600 -2604.0289 -2604.0289 -0.40316229 -0.55938782 -0.24226642 -0.40783264 -2604.0289 0 1040700 -2604.0289 -2604.0289 -0.0048858935 -0.0064319757 -0.007363332 -0.00086237294 -2604.0289 0 1040800 -2604.0289 -2604.0289 -4.2858201e-06 -0.0001067296 -3.7679692e-06 9.7640113e-05 -2604.0289 0 1040887 -2604.0289 -2604.0289 -3.2367145e-07 4.4544767e-07 3.8189202e-08 -1.4546512e-06 -2604.0289 0 Loop time of 2.4328 on 1 procs for 864 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 = -2603.87139357 -2604.02893687 -2604.02893687 Force two-norm initial, final = 26.6048 2.90874e-09 Force max component initial, final = 24.2471 9.71116e-10 Final line search alpha, max atom move = 1 9.71116e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 67.36 Neigh | 0.44477 | 0.44477 | 0.44477 | 0.0 | 18.28 Comm | 0.078219 | 0.078219 | 0.078219 | 0.0 | 3.22 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.04 Other | | 0.2698 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 253 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 : 1040887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040887 -2601.7957 -2601.7957 16623.764 6084.6796 -3510.5589 47297.171 -2601.7957 0 1040900 -2601.9992 -2601.9992 3463.5959 -444.49084 11558.928 -723.64997 -2601.9992 0 1041000 -2602.0445 -2602.0445 -124.23791 -110.77084 -69.524422 -192.41847 -2602.0445 0 1041100 -2602.0447 -2602.0447 -45.208839 -63.179613 -51.860686 -20.58622 -2602.0447 0 1041200 -2602.0448 -2602.0448 5.4961578 5.2027587 6.2376262 5.0480884 -2602.0448 0 1041300 -2602.0448 -2602.0448 0.55862006 -1.7120223 -17.011996 20.399878 -2602.0448 0 1041400 -2602.0448 -2602.0448 -0.20376679 0.5278021 -1.3690508 0.22994836 -2602.0448 0 1041425 -2602.0448 -2602.0448 -0.95759538 0.33080515 -1.2863556 -1.9172357 -2602.0448 0 Loop time of 1.52236 on 1 procs for 538 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 = -2601.79568155 -2602.0447568 -2602.0447568 Force two-norm initial, final = 33.8357 0.00158017 Force max component initial, final = 31.5917 0.00128046 Final line search alpha, max atom move = 1 0.00128046 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 69.61 Neigh | 0.29572 | 0.29572 | 0.29572 | 0.0 | 19.43 Comm | 0.067653 | 0.067653 | 0.067653 | 0.0 | 4.44 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.04 Other | | 0.09854 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 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 : 1041425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041425 -2599.6383 -2599.6383 17942.135 3647.3685 -2042.0973 52221.133 -2599.6383 0 1041500 -2599.9287 -2599.9287 -333.34241 1019.8483 -599.34403 -1420.5315 -2599.9287 0 1041600 -2599.9319 -2599.9319 27.137942 -92.161614 11.409195 162.16625 -2599.9319 0 1041700 -2599.932 -2599.932 -33.152469 -28.762167 -44.112176 -26.583066 -2599.932 0 1041800 -2599.9321 -2599.9321 -38.711068 -108.68 -9.6440562 2.1908567 -2599.9321 0 1041900 -2599.9321 -2599.9321 5.5836882 14.207428 -4.1734422 6.7170789 -2599.9321 0 1042000 -2599.9321 -2599.9321 0.58077875 -0.26313878 0.95487448 1.0506005 -2599.9321 0 1042100 -2599.9321 -2599.9321 0.033960797 0.024353708 0.062649937 0.014878747 -2599.9321 0 1042200 -2599.9321 -2599.9321 0.00046774455 0.00060083314 0.00055766054 0.00024473998 -2599.9321 0 1042288 -2599.9321 -2599.9321 1.8108749e-08 -4.466559e-08 7.7905376e-08 2.1086461e-08 -2599.9321 0 Loop time of 1.93625 on 1 procs for 863 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 = -2599.63825805 -2599.93206374 -2599.93206374 Force two-norm initial, final = 37.0814 3.35781e-10 Force max component initial, final = 34.8992 6.94069e-11 Final line search alpha, max atom move = 1 6.94069e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.309 | 1.309 | 1.309 | 0.0 | 67.61 Neigh | 0.33712 | 0.33712 | 0.33712 | 0.0 | 17.41 Comm | 0.092583 | 0.092583 | 0.092583 | 0.0 | 4.78 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.05 Other | | 0.1964 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 268 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 : 1042288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042288 -2597.5768 -2597.5768 17705.949 1370.9159 -1004.3552 52751.285 -2597.5768 0 1042300 -2597.8143 -2597.8143 1938.8862 4467.579 3530.2615 -2181.1818 -2597.8143 0 1042400 -2597.8687 -2597.8687 143.0829 160.42374 780.65234 -511.82738 -2597.8687 0 1042500 -2597.8692 -2597.8692 -40.062479 48.730255 160.48892 -329.40661 -2597.8692 0 1042600 -2597.8693 -2597.8693 12.325831 -3.4068937 69.034158 -28.64977 -2597.8693 0 1042700 -2597.8693 -2597.8693 -3.0727293 -5.4518685 -3.626053 -0.14026653 -2597.8693 0 1042800 -2597.8693 -2597.8693 1.2968203 -5.6470194 1.1532574 8.3842228 -2597.8693 0 1042900 -2597.8693 -2597.8693 0.2233218 0.65167855 1.6423494 -1.6240625 -2597.8693 0 1043000 -2597.8693 -2597.8693 -0.024234255 0.049560362 -0.14497702 0.022713897 -2597.8693 0 1043100 -2597.8693 -2597.8693 0.0047599534 0.0090512905 0.0038382552 0.0013903144 -2597.8693 0 1043200 -2597.8693 -2597.8693 -0.00024628453 -0.0033608655 0.0032942413 -0.00067222936 -2597.8693 0 1043300 -2597.8693 -2597.8693 4.1485723e-05 0.00015819535 -0.00010685116 7.3112981e-05 -2597.8693 0 1043400 -2597.8693 -2597.8693 3.6036327e-06 6.0293174e-06 1.5739178e-06 3.2076629e-06 -2597.8693 0 1043409 -2597.8693 -2597.8693 -1.4187459e-07 9.3607939e-07 -1.7111096e-06 3.494064e-07 -2597.8693 0 Loop time of 2.25988 on 1 procs for 1121 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 = -2597.57680768 -2597.86930496 -2597.86930496 Force two-norm initial, final = 37.3232 1.33386e-09 Force max component initial, final = 35.2745 1.14486e-09 Final line search alpha, max atom move = 1 1.14486e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6815 | 1.6815 | 1.6815 | 0.0 | 74.41 Neigh | 0.28136 | 0.28136 | 0.28136 | 0.0 | 12.45 Comm | 0.094265 | 0.094265 | 0.094265 | 0.0 | 4.17 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.05 Other | | 0.2012 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 248 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 : 1043409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043409 -2595.7046 -2595.7046 16519.734 -94.169761 -360.32279 50013.695 -2595.7046 0 1043500 -2595.9634 -2595.9634 277.90775 1325.139 1641.7209 -2133.1367 -2595.9634 0 1043600 -2595.9642 -2595.9642 -14.907203 -181.03684 89.267153 47.048076 -2595.9642 0 1043700 -2595.9642 -2595.9642 -12.067562 -81.646457 -35.824031 81.267802 -2595.9642 0 1043800 -2595.9642 -2595.9642 -1.3470799 -1.2114023 -0.17290703 -2.6569304 -2595.9642 0 1043900 -2595.9642 -2595.9642 -0.66877227 0.7858236 -2.6072683 -0.18487212 -2595.9642 0 1044000 -2595.9642 -2595.9642 -0.53150222 -1.4795513 -0.14529125 0.030335847 -2595.9642 0 1044100 -2595.9642 -2595.9642 0.048179055 0.023846469 0.30057903 -0.17988833 -2595.9642 0 1044200 -2595.9642 -2595.9642 -0.0030082026 -0.0037353811 -0.0034605604 -0.0018286664 -2595.9642 0 1044300 -2595.9642 -2595.9642 -0.00021102786 -0.00033687438 -0.00018370965 -0.00011249955 -2595.9642 0 1044400 -2595.9642 -2595.9642 -4.0288401e-07 -1.561745e-06 1.7473874e-07 1.7835427e-07 -2595.9642 0 1044500 -2595.9642 -2595.9642 1.6015871e-07 2.3757492e-06 -1.1576487e-07 -1.7795082e-06 -2595.9642 0 1044504 -2595.9642 -2595.9642 -1.4785772e-06 -1.3846387e-06 -1.1728153e-06 -1.8782777e-06 -2595.9642 0 Loop time of 2.21191 on 1 procs for 1095 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 = -2595.70464164 -2595.96421461 -2595.96421461 Force two-norm initial, final = 35.3339 1.76952e-09 Force max component initial, final = 33.4645 1.25672e-09 Final line search alpha, max atom move = 1 1.25672e-09 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6471 | 1.6471 | 1.6471 | 0.0 | 74.47 Neigh | 0.2732 | 0.2732 | 0.2732 | 0.0 | 12.35 Comm | 0.07747 | 0.07747 | 0.07747 | 0.0 | 3.50 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.05 Other | | 0.2127 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 204 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 : 1044504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044504 -2594.0523 -2594.0523 14783.204 -1139.3645 -98.686078 45587.664 -2594.0523 0 1044600 -2594.2655 -2594.2655 -337.91452 -57.457059 -208.30855 -747.97795 -2594.2655 0 1044700 -2594.2668 -2594.2668 -40.691624 -37.983217 -25.714335 -58.377321 -2594.2668 0 1044800 -2594.2669 -2594.2669 16.701097 122.20658 10.065267 -82.168551 -2594.2669 0 1044900 -2594.2669 -2594.2669 9.2443966 1.785271 13.483937 12.463982 -2594.2669 0 1045000 -2594.2669 -2594.2669 0.44081336 0.30655501 -0.18988078 1.2057658 -2594.2669 0 1045082 -2594.2669 -2594.2669 0.57364485 0.38005748 0.57597344 0.76490362 -2594.2669 0 Loop time of 1.25486 on 1 procs for 578 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 = -2594.05226002 -2594.26688067 -2594.26688067 Force two-norm initial, final = 32.1761 0.000822368 Force max component initial, final = 30.5212 0.000512097 Final line search alpha, max atom move = 1 0.000512097 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86664 | 0.86664 | 0.86664 | 0.0 | 69.06 Neigh | 0.22451 | 0.22451 | 0.22451 | 0.0 | 17.89 Comm | 0.059332 | 0.059332 | 0.059332 | 0.0 | 4.73 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.05 Other | | 0.1036 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 195 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 : 1045082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045082 -2594.5237 -2594.5237 -2117.1715 -617.96303 620.81007 -6354.3615 -2594.5237 0 1045100 -2594.5278 -2594.5278 244.27832 173.95355 661.39507 -102.51367 -2594.5278 0 1045200 -2594.5286 -2594.5286 -7.8738635 -17.689549 -11.374971 5.4429299 -2594.5286 0 1045300 -2594.5286 -2594.5286 -1.3745737 -7.966445 21.081384 -17.23866 -2594.5286 0 1045400 -2594.5286 -2594.5286 0.59393773 0.57072782 0.24622563 0.96485974 -2594.5286 0 1045500 -2594.5286 -2594.5286 -0.022833415 -0.011937053 -0.048477732 -0.0080854594 -2594.5286 0 1045600 -2594.5286 -2594.5286 -0.00054950834 -0.00064976933 0.0028078313 -0.003806587 -2594.5286 0 1045700 -2594.5286 -2594.5286 1.5891286e-06 4.2271339e-06 3.8933636e-06 -3.3531116e-06 -2594.5286 0 1045757 -2594.5286 -2594.5286 -2.4181393e-07 -7.3451199e-07 9.68233e-07 -9.5916282e-07 -2594.5286 0 Loop time of 1.72157 on 1 procs for 675 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 = -2594.52370628 -2594.52857066 -2594.52857066 Force two-norm initial, final = 4.51664 1.09535e-09 Force max component initial, final = 4.25669 6.48541e-10 Final line search alpha, max atom move = 1 6.48541e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 75.33 Neigh | 0.14144 | 0.14144 | 0.14144 | 0.0 | 8.22 Comm | 0.069249 | 0.069249 | 0.069249 | 0.0 | 4.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.04 Other | | 0.213 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 134 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 : 1045757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045757 -2592.8935 -2592.8935 12911.009 -1537.1142 195.84145 40074.301 -2592.8935 0 1045800 -2593.051 -2593.051 958.37922 678.81687 -1241.0011 3437.3218 -2593.051 0 1045900 -2593.0592 -2593.0592 -0.31025852 11.141626 9.4045927 -21.476994 -2593.0592 0 1046000 -2593.0592 -2593.0592 10.068164 17.636111 14.528328 -1.9599468 -2593.0592 0 1046100 -2593.0592 -2593.0592 8.0203173 -6.2458836 7.9896892 22.317146 -2593.0592 0 1046200 -2593.0592 -2593.0592 -1.4226979 -2.4119643 -0.57310009 -1.2830293 -2593.0592 0 1046300 -2593.0592 -2593.0592 -0.25977086 -0.55463457 -0.24665445 0.021976425 -2593.0592 0 1046400 -2593.0592 -2593.0592 -0.1355465 0.012776247 -0.040544144 -0.3788716 -2593.0592 0 1046500 -2593.0592 -2593.0592 0.010584721 0.009493765 0.0092134639 0.013046933 -2593.0592 0 1046529 -2593.0592 -2593.0592 -4.1758893e-05 -7.4887696e-06 0.00028909582 -0.00040688373 -2593.0592 0 Loop time of 2.1453 on 1 procs for 772 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.89345674 -2593.05924472 -2593.05924472 Force two-norm initial, final = 28.2673 6.45904e-07 Force max component initial, final = 26.8427 2.72538e-07 Final line search alpha, max atom move = 1 2.72538e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 71.50 Neigh | 0.33667 | 0.33667 | 0.33667 | 0.0 | 15.69 Comm | 0.079091 | 0.079091 | 0.079091 | 0.0 | 3.69 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.04 Other | | 0.1945 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 197 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 : 1046529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046529 -2591.6925 -2591.6925 10788.973 -2029.1321 220.95777 34175.094 -2591.6925 0 1046600 -2591.8123 -2591.8123 -31.178445 124.24185 88.787501 -306.56469 -2591.8123 0 1046700 -2591.8145 -2591.8145 -22.33767 10.369798 -13.919297 -63.463511 -2591.8145 0 1046800 -2591.8146 -2591.8146 18.420725 63.357451 -55.016947 46.921672 -2591.8146 0 1046900 -2591.8146 -2591.8146 -37.483386 -53.429668 -46.424051 -12.596438 -2591.8146 0 1047000 -2591.8146 -2591.8146 -1.6260972 2.5447254 0.048352184 -7.4713691 -2591.8146 0 1047100 -2591.8146 -2591.8146 0.37136757 -0.43573924 0.23429714 1.3155448 -2591.8146 0 1047198 -2591.8146 -2591.8146 0.06587912 -0.68911855 0.55569968 0.33105623 -2591.8146 0 Loop time of 2.41466 on 1 procs for 669 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 = -2591.69252839 -2591.81456646 -2591.81456646 Force two-norm initial, final = 24.1206 0.000740738 Force max component initial, final = 22.9029 0.000462049 Final line search alpha, max atom move = 1 0.000462049 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 66.81 Neigh | 0.44133 | 0.44133 | 0.44133 | 0.0 | 18.28 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 5.24 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.03 Other | | 0.2325 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 208 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 : 1047198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047198 -2590.7034 -2590.7034 8895.458 -2069.8468 369.46775 28386.753 -2590.7034 0 1047200 -2590.71 -2590.71 1570.6269 5170.5056 4653.3724 -5111.9972 -2590.71 0 1047300 -2590.7882 -2590.7882 219.47853 350.29782 203.51825 104.61954 -2590.7882 0 1047400 -2590.7885 -2590.7885 21.566658 13.220677 6.6056636 44.873633 -2590.7885 0 1047500 -2590.7885 -2590.7885 -30.582401 -34.220287 -25.692482 -31.834434 -2590.7885 0 1047600 -2590.7885 -2590.7885 1.0318355 1.4924114 0.90259192 0.70050318 -2590.7885 0 1047700 -2590.7885 -2590.7885 -0.24388796 -0.80267333 0.10338174 -0.032372288 -2590.7885 0 1047800 -2590.7885 -2590.7885 0.030255999 0.017626452 0.093403333 -0.020261788 -2590.7885 0 1047805 -2590.7885 -2590.7885 0.031551141 -0.16014208 -0.064846892 0.31964239 -2590.7885 0 Loop time of 1.33987 on 1 procs for 607 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 = -2590.70343231 -2590.78847859 -2590.78847859 Force two-norm initial, final = 20.0409 0.000255728 Force max component initial, final = 19.0321 0.000214307 Final line search alpha, max atom move = 1 0.000214307 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89942 | 0.89942 | 0.89942 | 0.0 | 67.13 Neigh | 0.241 | 0.241 | 0.241 | 0.0 | 17.99 Comm | 0.054267 | 0.054267 | 0.054267 | 0.0 | 4.05 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.1442 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 168 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 : 1047805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047805 -2589.9158 -2589.9158 7081.2577 -1768.6724 293.63732 22718.808 -2589.9158 0 1047900 -2589.9708 -2589.9708 -101.94931 -145.91627 -23.083647 -136.84802 -2589.9708 0 1048000 -2589.971 -2589.971 10.189678 -3.0744849 -7.4788018 41.122322 -2589.971 0 1048100 -2589.971 -2589.971 -9.503684 -6.8543172 -10.157711 -11.499024 -2589.971 0 1048200 -2589.971 -2589.971 3.3881211 -11.684854 12.661633 9.1875846 -2589.971 0 1048300 -2589.971 -2589.971 -0.73576856 -0.77702346 -0.55593406 -0.87434818 -2589.971 0 1048400 -2589.971 -2589.971 0.0074616473 -0.024068638 0.045441118 0.0010124618 -2589.971 0 1048500 -2589.971 -2589.971 0.0076576967 -0.0057604032 -0.00020831285 0.028941806 -2589.971 0 1048600 -2589.971 -2589.971 2.2330462e-05 3.7959408e-05 3.6939659e-05 -7.9076804e-06 -2589.971 0 1048617 -2589.971 -2589.971 -4.30361e-06 -4.0448676e-05 -4.5455207e-05 7.2993053e-05 -2589.971 0 Loop time of 2.14972 on 1 procs for 812 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 = -2589.91583727 -2589.97097345 -2589.97097345 Force two-norm initial, final = 16.0354 6.44425e-08 Force max component initial, final = 15.2377 4.89573e-08 Final line search alpha, max atom move = 1 4.89573e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5539 | 1.5539 | 1.5539 | 0.0 | 72.29 Neigh | 0.25975 | 0.25975 | 0.25975 | 0.0 | 12.08 Comm | 0.099995 | 0.099995 | 0.099995 | 0.0 | 4.65 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.04 Other | | 0.2349 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 170 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 : 1048617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048617 -2589.3212 -2589.3212 5101.3011 -1759.6694 121.29808 16942.275 -2589.3212 0 1048700 -2589.3523 -2589.3523 -191.91042 71.165972 -9.8988529 -636.99837 -2589.3523 0 1048800 -2589.3528 -2589.3528 19.942368 24.666842 3.5125752 31.647686 -2589.3528 0 1048900 -2589.3528 -2589.3528 2.8318035 1.7518306 1.2161964 5.5273836 -2589.3528 0 1049000 -2589.3528 -2589.3528 3.3314687 4.6670422 3.5686351 1.7587288 -2589.3528 0 1049100 -2589.3528 -2589.3528 0.088350835 0.059786501 -0.097545389 0.30281139 -2589.3528 0 1049200 -2589.3528 -2589.3528 0.052952956 -0.10398656 0.12182259 0.14102283 -2589.3528 0 1049300 -2589.3528 -2589.3528 -0.03063595 -0.01775474 0.0050433076 -0.079196416 -2589.3528 0 1049400 -2589.3528 -2589.3528 -1.7910594e-06 -3.9253659e-05 9.9394096e-06 2.3941071e-05 -2589.3528 0 1049445 -2589.3528 -2589.3528 -3.2718048e-09 2.8007315e-08 1.7157906e-08 -5.4980636e-08 -2589.3528 0 Loop time of 1.57315 on 1 procs for 828 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.32119628 -2589.35283542 -2589.35283542 Force two-norm initial, final = 11.9909 1.35097e-10 Force max component initial, final = 11.3668 3.68875e-11 Final line search alpha, max atom move = 1 3.68875e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 75.16 Neigh | 0.18686 | 0.18686 | 0.18686 | 0.0 | 11.88 Comm | 0.05919 | 0.05919 | 0.05919 | 0.0 | 3.76 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.06 Other | | 0.1435 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 161 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 : 1049445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049445 -2588.9104 -2588.9104 3557.7457 -1125.5625 13.810646 11784.989 -2588.9104 0 1049500 -2588.9253 -2588.9253 245.72163 -430.78405 -129.87227 1297.8212 -2588.9253 0 1049600 -2588.9257 -2588.9257 -9.3115803 2.0609063 -20.417412 -9.5782348 -2588.9257 0 1049700 -2588.9257 -2588.9257 -36.390388 -52.121255 -7.8703248 -49.179583 -2588.9257 0 1049800 -2588.9257 -2588.9257 1.4610339 2.3074499 3.4826129 -1.406961 -2588.9257 0 1049900 -2588.9257 -2588.9257 -0.014071487 0.00506622 -0.010542756 -0.036737925 -2588.9257 0 1050000 -2588.9257 -2588.9257 -0.00047222741 -0.00061240799 0.0003313392 -0.0011356134 -2588.9257 0 1050025 -2588.9257 -2588.9257 0.0062915053 0.0097487242 0.0071464456 0.0019793462 -2588.9257 0 Loop time of 1.24883 on 1 procs for 580 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 = -2588.91038962 -2588.92570981 -2588.92570981 Force two-norm initial, final = 8.3259 8.8493e-06 Force max component initial, final = 7.90857 6.54324e-06 Final line search alpha, max atom move = 1 6.54324e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85743 | 0.85743 | 0.85743 | 0.0 | 68.66 Neigh | 0.21796 | 0.21796 | 0.21796 | 0.0 | 17.45 Comm | 0.043169 | 0.043169 | 0.043169 | 0.0 | 3.46 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.016725 | 0.016725 | 0.016725 | 0.0 | 1.34 Other | | 0.1134 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050025 -2588.6771 -2588.6771 1997.4889 -643.40958 81.088135 6554.7883 -2588.6771 0 1050100 -2588.682 -2588.682 57.795542 -330.83735 -63.157694 567.38167 -2588.682 0 1050200 -2588.6821 -2588.6821 -2.5923923 -4.4396308 -0.071098985 -3.2664471 -2588.6821 0 1050300 -2588.6821 -2588.6821 -1.363958 -0.99392107 -0.72993868 -2.3680143 -2588.6821 0 1050400 -2588.6821 -2588.6821 -0.043906314 -0.20303896 0.31893746 -0.24761744 -2588.6821 0 1050500 -2588.6821 -2588.6821 0.11750761 0.22987538 0.036161477 0.086485965 -2588.6821 0 1050501 -2588.6821 -2588.6821 -0.041311676 -0.050930848 -0.086996697 0.013992517 -2588.6821 0 Loop time of 0.985038 on 1 procs for 476 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 = -2588.67712578 -2588.68205713 -2588.68205713 Force two-norm initial, final = 4.63798 0.00010402 Force max component initial, final = 4.39945 5.83955e-05 Final line search alpha, max atom move = 1 5.83955e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73983 | 0.73983 | 0.73983 | 0.0 | 75.11 Neigh | 0.12697 | 0.12697 | 0.12697 | 0.0 | 12.89 Comm | 0.036205 | 0.036205 | 0.036205 | 0.0 | 3.68 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.05 Other | | 0.08142 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050501 -2588.6195 -2588.6195 681.31966 146.79636 136.13046 1761.0322 -2588.6195 0 1050600 -2588.6198 -2588.6198 -31.125276 -15.680067 -26.674477 -51.021286 -2588.6198 0 1050700 -2588.6198 -2588.6198 -0.83700581 -2.6610789 0.61749737 -0.46743586 -2588.6198 0 1050800 -2588.6198 -2588.6198 -0.25531737 0.42811367 -0.72442208 -0.46964369 -2588.6198 0 1050900 -2588.6198 -2588.6198 0.00055251486 0.025230337 -0.018561628 -0.0050111649 -2588.6198 0 1050979 -2588.6198 -2588.6198 1.4156458e-06 1.1640053e-06 -5.4396322e-07 3.6268952e-06 -2588.6198 0 Loop time of 1.0295 on 1 procs for 478 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 = -2588.61946206 -2588.61981151 -2588.61981151 Force two-norm initial, final = 1.2447 1.33306e-08 Force max component initial, final = 1.18208 3.52567e-09 Final line search alpha, max atom move = 1 3.52567e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77322 | 0.77322 | 0.77322 | 0.0 | 75.11 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 9.85 Comm | 0.033939 | 0.033939 | 0.033939 | 0.0 | 3.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.1203 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62619 ave 62619 max 62619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62619 Ave neighs/atom = 539.819 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050979 -2588.7367 -2588.7367 -935.39805 296.70143 -98.90768 -3003.9879 -2588.7367 0 1051000 -2588.7377 -2588.7377 -39.563211 31.334553 26.239751 -176.26394 -2588.7377 0 1051100 -2588.7378 -2588.7378 -75.910268 -145.42483 -72.415376 -9.890598 -2588.7378 0 1051200 -2588.7378 -2588.7378 1.5666608 1.5041399 1.5655989 1.6302437 -2588.7378 0 1051300 -2588.7378 -2588.7378 3.8012962 2.4257851 2.8425385 6.1355652 -2588.7378 0 1051400 -2588.7378 -2588.7378 -0.04109939 -0.033572034 -0.040400254 -0.049325882 -2588.7378 0 1051500 -2588.7378 -2588.7378 -0.0028349287 -0.0028095298 -0.0023513778 -0.0033438783 -2588.7378 0 1051600 -2588.7378 -2588.7378 1.1509682e-06 4.4308079e-05 -4.0462031e-05 -3.931431e-07 -2588.7378 0 1051700 -2588.7378 -2588.7378 1.6737551e-07 2.5221668e-07 -1.9853707e-07 4.4844693e-07 -2588.7378 0 1051701 -2588.7378 -2588.7378 -2.1070456e-07 -1.4989673e-07 -3.5763992e-07 -1.2457703e-07 -2588.7378 0 Loop time of 1.26214 on 1 procs for 722 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 = -2588.73670673 -2588.73781222 -2588.73781222 Force two-norm initial, final = 2.13026 2.84072e-10 Force max component initial, final = 2.01647 2.40062e-10 Final line search alpha, max atom move = 1 2.40062e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97235 | 0.97235 | 0.97235 | 0.0 | 77.04 Neigh | 0.1264 | 0.1264 | 0.1264 | 0.0 | 10.01 Comm | 0.048485 | 0.048485 | 0.048485 | 0.0 | 3.84 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.114 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 540.517 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051701 -2589.0287 -2589.0287 -2422.342 698.4792 -115.6098 -7849.8953 -2589.0287 0 1051800 -2589.0359 -2589.0359 -9.5916921 21.310325 -17.869096 -32.216305 -2589.0359 0 1051900 -2589.036 -2589.036 0.61738849 3.9922579 -4.7195788 2.5794864 -2589.036 0 1052000 -2589.036 -2589.036 -8.7605147 6.2802484 -23.990237 -8.5715549 -2589.036 0 1052100 -2589.036 -2589.036 0.32334773 -1.1355896 -0.043048509 2.1486814 -2589.036 0 1052200 -2589.036 -2589.036 0.084236361 0.15110655 -0.017373519 0.11897606 -2589.036 0 1052300 -2589.036 -2589.036 0.0038957068 -0.045515175 0.0059791464 0.051223149 -2589.036 0 1052400 -2589.036 -2589.036 -0.00059420025 -0.0010176902 0.0035798244 -0.004344735 -2589.036 0 1052440 -2589.036 -2589.036 0.00024404284 -0.00091282712 -0.0009635712 0.0026085268 -2589.036 0 Loop time of 1.51639 on 1 procs for 739 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 = -2589.02872117 -2589.03599158 -2589.03599158 Force two-norm initial, final = 5.54033 1.98105e-06 Force max component initial, final = 5.26912 1.75093e-06 Final line search alpha, max atom move = 1 1.75093e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1185 | 1.1185 | 1.1185 | 0.0 | 73.76 Neigh | 0.21467 | 0.21467 | 0.21467 | 0.0 | 14.16 Comm | 0.051444 | 0.051444 | 0.051444 | 0.0 | 3.39 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.1309 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 144 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 : 1052440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052440 -2589.5004 -2589.5004 -3863.4366 984.9903 -98.34456 -12476.956 -2589.5004 0 1052500 -2589.5185 -2589.5185 175.01152 537.05133 427.95829 -439.97507 -2589.5185 0 1052600 -2589.5191 -2589.5191 -70.827267 -151.69711 -56.31741 -4.4672851 -2589.5191 0 1052700 -2589.5191 -2589.5191 1.5439476 -17.835851 16.466148 6.0015458 -2589.5191 0 1052800 -2589.5191 -2589.5191 0.5463886 2.3933708 -0.13568398 -0.61852101 -2589.5191 0 1052900 -2589.5191 -2589.5191 0.31165102 0.6873679 0.19474576 0.052839399 -2589.5191 0 1053000 -2589.5191 -2589.5191 0.38820561 0.32127051 0.52648223 0.31686409 -2589.5191 0 1053100 -2589.5191 -2589.5191 0.07217336 0.086534996 0.066904317 0.063080767 -2589.5191 0 1053200 -2589.5191 -2589.5191 0.00019822924 -0.0032588683 0.00036464241 0.0034889136 -2589.5191 0 1053300 -2589.5191 -2589.5191 1.2363973e-06 -7.3662608e-06 -1.5225772e-05 2.6301225e-05 -2589.5191 0 1053358 -2589.5191 -2589.5191 4.0470959e-08 1.9422698e-07 9.9379373e-08 -1.7219347e-07 -2589.5191 0 Loop time of 1.78375 on 1 procs for 918 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 = -2589.50037809 -2589.51911968 -2589.51911968 Force two-norm initial, final = 8.80019 3.31448e-10 Force max component initial, final = 8.37398 1.30331e-10 Final line search alpha, max atom move = 1 1.30331e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3482 | 1.3482 | 1.3482 | 0.0 | 75.58 Neigh | 0.18413 | 0.18413 | 0.18413 | 0.0 | 10.32 Comm | 0.068602 | 0.068602 | 0.068602 | 0.0 | 3.85 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.06 Other | | 0.1815 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 166 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 : 1053358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053358 -2590.1592 -2590.1592 -5302.4039 1388.5921 -262.51176 -17033.292 -2590.1592 0 1053400 -2590.193 -2590.193 -535.80454 -1574.0934 -215.90271 182.58249 -2590.193 0 1053500 -2590.1948 -2590.1948 -3.6144965 -63.397797 -6.5523933 59.106701 -2590.1948 0 1053600 -2590.1949 -2590.1949 2.1663873 3.4914067 -3.1393655 6.1471206 -2590.1949 0 1053700 -2590.1949 -2590.1949 -16.725562 -7.6350776 15.948131 -58.48974 -2590.1949 0 1053800 -2590.1949 -2590.1949 -3.0274663 -0.33050783 -3.9468433 -4.8050479 -2590.1949 0 1053900 -2590.1949 -2590.1949 -0.069872677 0.18037951 -2.0246875 1.63469 -2590.1949 0 1054000 -2590.1949 -2590.1949 -0.41395185 -0.68451019 -0.19754791 -0.35979745 -2590.1949 0 1054100 -2590.1949 -2590.1949 -0.25323325 -0.13090714 -0.29301605 -0.33577656 -2590.1949 0 1054200 -2590.1949 -2590.1949 -0.093351288 -0.078217055 -0.087458914 -0.11437789 -2590.1949 0 1054300 -2590.1949 -2590.1949 -0.00098184612 0.011609961 -0.0015902044 -0.012965295 -2590.1949 0 1054400 -2590.1949 -2590.1949 -4.4412556e-05 0.00040575292 -0.00068880128 0.0001498107 -2590.1949 0 1054490 -2590.1949 -2590.1949 8.1999177e-08 5.8922474e-08 2.7148724e-08 1.5992633e-07 -2590.1949 0 Loop time of 2.11635 on 1 procs for 1132 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 = -2590.15920326 -2590.19486206 -2590.19486206 Force two-norm initial, final = 12.0197 1.70771e-10 Force max component initial, final = 11.4299 1.07315e-10 Final line search alpha, max atom move = 1 1.07315e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 75.54 Neigh | 0.23852 | 0.23852 | 0.23852 | 0.0 | 11.27 Comm | 0.080253 | 0.080253 | 0.080253 | 0.0 | 3.79 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.06 Other | | 0.1973 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 183 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 : 1054490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054490 -2591.0145 -2591.0145 -6651.1138 1661.7589 -234.69707 -21380.403 -2591.0145 0 1054500 -2591.0586 -2591.0586 -11401.698 -18232.221 -10516.52 -5456.353 -2591.0586 0 1054600 -2591.0723 -2591.0723 -235.62883 21.682344 -365.05675 -363.51208 -2591.0723 0 1054700 -2591.0723 -2591.0723 -74.001574 -65.198666 -84.361085 -72.444971 -2591.0723 0 1054800 -2591.0723 -2591.0723 7.0782352 24.574035 -1.3945602 -1.9447689 -2591.0723 0 1054900 -2591.0723 -2591.0723 3.3124149 3.0884228 2.7457224 4.1030996 -2591.0723 0 1055000 -2591.0723 -2591.0723 0.97735539 -0.24960708 0.060487907 3.1211853 -2591.0723 0 1055100 -2591.0723 -2591.0723 0.011675986 0.095284207 0.53450447 -0.59476072 -2591.0723 0 1055200 -2591.0723 -2591.0723 0.016061083 -0.032567049 -0.0039183243 0.084668622 -2591.0723 0 1055300 -2591.0723 -2591.0723 0.00010161725 -0.0025858884 0.0019525891 0.00093815102 -2591.0723 0 1055364 -2591.0723 -2591.0723 4.1354783e-05 3.2843267e-05 7.0937243e-05 2.0283839e-05 -2591.0723 0 Loop time of 1.98369 on 1 procs for 874 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 = -2591.0144521 -2591.07231245 -2591.07231245 Force two-norm initial, final = 15.0946 5.47148e-08 Force max component initial, final = 14.3432 4.7575e-08 Final line search alpha, max atom move = 1 4.7575e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4942 | 1.4942 | 1.4942 | 0.0 | 75.32 Neigh | 0.19694 | 0.19694 | 0.19694 | 0.0 | 9.93 Comm | 0.078243 | 0.078243 | 0.078243 | 0.0 | 3.94 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.05 Other | | 0.2131 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 162 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 : 1055364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055364 -2592.0754 -2592.0754 -8219.7094 1601.1641 -349.79157 -25910.501 -2592.0754 0 1055400 -2592.1559 -2592.1559 -70.094837 -686.07895 23.414368 452.38007 -2592.1559 0 1055500 -2592.1613 -2592.1613 -249.78956 -548.18793 -210.37978 9.1990211 -2592.1613 0 1055600 -2592.1616 -2592.1616 6.7917764 14.95749 8.7189251 -3.301086 -2592.1616 0 1055700 -2592.1616 -2592.1616 -3.4714791 -4.6085739 -4.2253122 -1.5805512 -2592.1616 0 1055800 -2592.1616 -2592.1616 5.0351611 6.0043138 2.4661505 6.6350191 -2592.1616 0 1055900 -2592.1616 -2592.1616 2.1391359 2.8745729 7.722976 -4.1801414 -2592.1616 0 1056000 -2592.1616 -2592.1616 0.44526463 0.79304384 0.35791786 0.18483221 -2592.1616 0 1056100 -2592.1616 -2592.1616 -0.027442291 -0.036553247 -0.034090418 -0.011683208 -2592.1616 0 1056200 -2592.1616 -2592.1616 -1.7057683e-06 -5.0804613e-06 -4.0643623e-06 4.0275188e-06 -2592.1616 0 1056211 -2592.1616 -2592.1616 -3.3343374e-07 -1.8436602e-06 5.0357061e-07 3.3978839e-07 -2592.1616 0 Loop time of 2.04308 on 1 procs for 847 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.07539063 -2592.16156824 -2592.16156824 Force two-norm initial, final = 18.2728 1.39754e-09 Force max component initial, final = 17.3766 1.23589e-09 Final line search alpha, max atom move = 1 1.23589e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 69.80 Neigh | 0.35226 | 0.35226 | 0.35226 | 0.0 | 17.24 Comm | 0.075298 | 0.075298 | 0.075298 | 0.0 | 3.69 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.1881 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 232 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 : 1056211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056211 -2593.3515 -2593.3515 -9620.1899 1562.163 -292.30329 -30130.429 -2593.3515 0 1056300 -2593.4694 -2593.4694 -306.58906 915.55464 -967.1628 -868.15902 -2593.4694 0 1056400 -2593.4708 -2593.4708 17.8748 28.632868 -7.4798221 32.471353 -2593.4708 0 1056500 -2593.4709 -2593.4709 13.755068 -3.8316796 31.168893 13.92799 -2593.4709 0 1056600 -2593.4709 -2593.4709 -0.34569231 -0.31462708 -0.37391805 -0.34853179 -2593.4709 0 1056700 -2593.4709 -2593.4709 -0.00033218061 0.00018555842 0.00045791841 -0.0016400186 -2593.4709 0 1056800 -2593.4709 -2593.4709 -0.00013015539 -0.00021447118 -3.1494088e-05 -0.0001445009 -2593.4709 0 1056819 -2593.4709 -2593.4709 7.2770759e-05 9.8291466e-05 2.0027297e-06 0.00011801808 -2593.4709 0 Loop time of 1.18948 on 1 procs for 608 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 = -2593.35146045 -2593.47086389 -2593.47086389 Force two-norm initial, final = 21.2481 1.29677e-07 Force max component initial, final = 20.1987 7.91166e-08 Final line search alpha, max atom move = 1 7.91166e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84077 | 0.84077 | 0.84077 | 0.0 | 70.68 Neigh | 0.18464 | 0.18464 | 0.18464 | 0.0 | 15.52 Comm | 0.04688 | 0.04688 | 0.04688 | 0.0 | 3.94 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.05 Other | | 0.1164 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 157 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 : 1056819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056819 -2594.8478 -2594.8478 -11069.178 1177.3636 -278.41464 -34106.482 -2594.8478 0 1056900 -2595.0032 -2595.0032 -222.16564 -53.782534 -751.93798 139.2236 -2595.0032 0 1057000 -2595.0043 -2595.0043 31.991657 55.597127 -2.1247701 42.502614 -2595.0043 0 1057100 -2595.0043 -2595.0043 -21.671919 -36.100986 -13.475777 -15.438995 -2595.0043 0 1057200 -2595.0043 -2595.0043 -4.0374189 -8.1582344 -1.246929 -2.7070933 -2595.0043 0 1057300 -2595.0043 -2595.0043 -1.6624413 -1.363627 -1.6635245 -1.9601724 -2595.0043 0 1057400 -2595.0043 -2595.0043 -0.78679447 -0.55553212 -1.1138753 -0.69097602 -2595.0043 0 1057482 -2595.0043 -2595.0043 -0.10669406 -0.28715072 -0.074277093 0.041345631 -2595.0043 0 Loop time of 2.07892 on 1 procs for 663 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 = -2594.84782536 -2595.00432157 -2595.00432157 Force two-norm initial, final = 24.0487 0.000204913 Force max component initial, final = 22.8536 0.000192295 Final line search alpha, max atom move = 1 0.000192295 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 69.80 Neigh | 0.37312 | 0.37312 | 0.37312 | 0.0 | 17.95 Comm | 0.082332 | 0.082332 | 0.082332 | 0.0 | 3.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.04 Other | | 0.1714 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 226 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 : 1057482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057482 -2596.5617 -2596.5617 -12186.488 835.56341 40.862538 -37435.889 -2596.5617 0 1057500 -2596.7263 -2596.7263 -1472.9427 -7641.1748 -504.91305 3727.2597 -2596.7263 0 1057600 -2596.7544 -2596.7544 77.1507 389.88977 -834.91969 676.48202 -2596.7544 0 1057700 -2596.7548 -2596.7548 -32.369019 -2.4322337 -48.808921 -45.865902 -2596.7548 0 1057800 -2596.7548 -2596.7548 -11.580605 -10.99515 -42.588745 18.842081 -2596.7548 0 1057900 -2596.7548 -2596.7548 -0.50048104 -1.287648 -1.6612746 1.4474795 -2596.7548 0 1058000 -2596.7548 -2596.7548 1.7413802 -6.0436806 5.7839752 5.483846 -2596.7548 0 1058100 -2596.7548 -2596.7548 0.23362802 0.21124435 0.01468587 0.47495384 -2596.7548 0 1058200 -2596.7548 -2596.7548 0.00031956245 -0.0023724825 0.0018028248 0.001528345 -2596.7548 0 1058300 -2596.7548 -2596.7548 3.3117532e-06 6.186176e-05 -9.3252237e-05 4.1325737e-05 -2596.7548 0 1058400 -2596.7548 -2596.7548 1.3240616e-07 1.126304e-07 -1.1670849e-08 2.9625893e-07 -2596.7548 0 1058482 -2596.7548 -2596.7548 3.2150017e-08 8.6725332e-08 3.8951653e-08 -2.9226932e-08 -2596.7548 0 Loop time of 2.58054 on 1 procs for 1000 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 = -2596.56165245 -2596.7547861 -2596.7547861 Force two-norm initial, final = 26.4115 1.05461e-10 Force max component initial, final = 25.0713 5.80431e-11 Final line search alpha, max atom move = 1 5.80431e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7556 | 1.7556 | 1.7556 | 0.0 | 68.03 Neigh | 0.47094 | 0.47094 | 0.47094 | 0.0 | 18.25 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 4.78 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.04 Other | | 0.2292 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 228 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 : 1058482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058482 -2598.4612 -2598.4612 -13373.668 -205.0978 123.45243 -40039.36 -2598.4612 0 1058500 -2598.6518 -2598.6518 -639.44802 115.44112 764.16685 -2797.952 -2598.6518 0 1058600 -2598.6867 -2598.6867 -1398.1392 -604.19043 -2417.4678 -1172.7595 -2598.6867 0 1058700 -2598.6869 -2598.6869 -12.328702 -3.4784415 -16.623704 -16.883961 -2598.6869 0 1058800 -2598.687 -2598.687 108.15767 15.900104 102.59436 205.97853 -2598.687 0 1058900 -2598.687 -2598.687 -18.635291 -30.814562 5.7490145 -30.840325 -2598.687 0 1059000 -2598.687 -2598.687 0.93621549 0.29714062 0.93966788 1.571838 -2598.687 0 1059100 -2598.687 -2598.687 0.8880944 0.46454828 1.0295671 1.1701678 -2598.687 0 1059200 -2598.687 -2598.687 0.38045494 0.18050587 0.53611083 0.4247481 -2598.687 0 1059300 -2598.687 -2598.687 0.010317536 0.013889003 0.0073286264 0.0097349789 -2598.687 0 1059400 -2598.687 -2598.687 0.00042746752 -5.4984166e-05 0.00051678734 0.00082059938 -2598.687 0 1059500 -2598.687 -2598.687 0.00015084959 -8.7948538e-05 0.00036122681 0.0001792705 -2598.687 0 1059542 -2598.687 -2598.687 1.3638639e-06 -2.9793531e-07 9.2140984e-07 3.4681173e-06 -2598.687 0 Loop time of 1.85407 on 1 procs for 1060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2598.46122873 -2598.68695519 -2598.68695519 Force two-norm initial, final = 28.2579 2.84499e-08 Force max component initial, final = 26.7999 6.97117e-09 Final line search alpha, max atom move = 1 6.97117e-09 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 73.80 Neigh | 0.23514 | 0.23514 | 0.23514 | 0.0 | 12.68 Comm | 0.075574 | 0.075574 | 0.075574 | 0.0 | 4.08 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.06 Other | | 0.1737 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 217 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 : 1059542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059542 -2600.483 -2600.483 -13792.502 -1448.8427 807.88175 -40736.546 -2600.483 0 1059600 -2600.7141 -2600.7141 -437.37442 -94.082122 -112.83824 -1105.2029 -2600.7141 0 1059700 -2600.7215 -2600.7215 531.12134 896.77847 497.68133 198.90423 -2600.7215 0 1059800 -2600.7218 -2600.7218 13.337682 10.543393 13.921302 15.548352 -2600.7218 0 1059900 -2600.7218 -2600.7218 -7.9667855 13.553479 -20.798186 -16.65565 -2600.7218 0 1060000 -2600.7218 -2600.7218 -0.0022689407 -0.010513482 0.024792934 -0.021086274 -2600.7218 0 1060100 -2600.7218 -2600.7218 -0.036612295 -0.027787403 -0.049852004 -0.032197477 -2600.7218 0 1060200 -2600.7218 -2600.7218 6.8008347e-05 -0.00016055112 0.00047695979 -0.00011238362 -2600.7218 0 1060300 -2600.7218 -2600.7218 -2.7533165e-07 -7.0492712e-06 -3.2665006e-06 9.4897768e-06 -2600.7218 0 1060327 -2600.7218 -2600.7218 9.9935372e-08 1.2064074e-07 2.2897442e-07 -4.9809045e-08 -2600.7218 0 Loop time of 1.3693 on 1 procs for 785 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 = -2600.48300156 -2600.72184968 -2600.72184968 Force two-norm initial, final = 28.8105 4.16632e-10 Force max component initial, final = 27.2502 1.53085e-10 Final line search alpha, max atom move = 1 1.53085e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9625 | 0.9625 | 0.9625 | 0.0 | 70.29 Neigh | 0.22803 | 0.22803 | 0.22803 | 0.0 | 16.65 Comm | 0.0581 | 0.0581 | 0.0581 | 0.0 | 4.24 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.1196 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 231 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 : 1060327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060327 -2602.4956 -2602.4956 -13454.786 -3099.3307 1724.2753 -38989.302 -2602.4956 0 1060400 -2602.7122 -2602.7122 673.84236 1809.2177 929.33946 -717.03002 -2602.7122 0 1060500 -2602.7177 -2602.7177 -353.89754 -295.801 -315.47208 -450.41954 -2602.7177 0 1060600 -2602.7184 -2602.7184 14.68773 -36.69365 78.217162 2.5396797 -2602.7184 0 1060700 -2602.7184 -2602.7184 3.3503592 1.957838 4.9216817 3.171558 -2602.7184 0 1060800 -2602.7184 -2602.7184 0.038122094 0.058078896 0.11003775 -0.053750368 -2602.7184 0 1060811 -2602.7184 -2602.7184 0.013039536 0.14551109 0.01525236 -0.12164484 -2602.7184 0 Loop time of 1.04119 on 1 procs for 484 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 = -2602.49564909 -2602.7184499 -2602.7184499 Force two-norm initial, final = 27.6895 0.000148028 Force max component initial, final = 26.0659 9.72156e-05 Final line search alpha, max atom move = 1 9.72156e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67979 | 0.67979 | 0.67979 | 0.0 | 65.29 Neigh | 0.23529 | 0.23529 | 0.23529 | 0.0 | 22.60 Comm | 0.043725 | 0.043725 | 0.043725 | 0.0 | 4.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.08174 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 211 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 : 1060811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060811 -2604.2979 -2604.2979 -11920.275 -5105.1589 3190.2747 -33845.941 -2604.2979 0 1060900 -2604.4629 -2604.4629 -131.76193 -153.92657 -259.30019 17.940958 -2604.4629 0 1061000 -2604.4647 -2604.4647 -16.050701 -11.558677 -18.244326 -18.349099 -2604.4647 0 1061100 -2604.4648 -2604.4648 38.872193 200.12035 -48.133748 -35.370021 -2604.4648 0 1061200 -2604.4648 -2604.4648 -0.90310428 -3.4009333 -0.21051666 0.90213716 -2604.4648 0 1061300 -2604.4648 -2604.4648 0.020378354 -0.42879402 -0.44638078 0.93630986 -2604.4648 0 1061400 -2604.4648 -2604.4648 0.094614565 0.35124017 -0.73279144 0.66539497 -2604.4648 0 1061500 -2604.4648 -2604.4648 0.0080367024 -0.03265501 0.056244445 0.00052067231 -2604.4648 0 1061531 -2604.4648 -2604.4648 0.002191826 -0.003642336 -0.0088394886 0.019057302 -2604.4648 0 Loop time of 1.52873 on 1 procs for 720 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.29791281 -2604.46476808 -2604.46476808 Force two-norm initial, final = 24.3 1.4322e-05 Force max component initial, final = 22.6147 1.27348e-05 Final line search alpha, max atom move = 1 1.27348e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 69.88 Neigh | 0.24823 | 0.24823 | 0.24823 | 0.0 | 16.24 Comm | 0.07565 | 0.07565 | 0.07565 | 0.0 | 4.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.05 Other | | 0.1356 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 207 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 : 1061531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061531 -2605.6282 -2605.6282 -8531.2644 -6836.4447 5190.5862 -23947.935 -2605.6282 0 1061600 -2605.7105 -2605.7105 619.46336 53.252026 366.99732 1438.1407 -2605.7105 0 1061700 -2605.7125 -2605.7125 26.677027 53.107735 -14.137742 41.061089 -2605.7125 0 1061800 -2605.7125 -2605.7125 42.723176 44.433703 30.569892 53.165932 -2605.7125 0 1061900 -2605.7125 -2605.7125 8.0901384 7.9477167 10.2438 6.0788985 -2605.7125 0 1062000 -2605.7125 -2605.7125 0.42114715 -3.6078248 0.57366131 4.2976049 -2605.7125 0 1062100 -2605.7125 -2605.7125 0.59663465 -0.179831 1.4532004 0.5165345 -2605.7125 0 1062160 -2605.7125 -2605.7125 0.025770295 -0.074259597 0.16925802 -0.017687539 -2605.7125 0 Loop time of 1.4469 on 1 procs for 629 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 = -2605.62816459 -2605.71251699 -2605.71251699 Force two-norm initial, final = 17.9387 0.00015062 Force max component initial, final = 15.9938 0.00011299 Final line search alpha, max atom move = 1 0.00011299 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93576 | 0.93576 | 0.93576 | 0.0 | 64.67 Neigh | 0.34297 | 0.34297 | 0.34297 | 0.0 | 23.70 Comm | 0.05 | 0.05 | 0.05 | 0.0 | 3.46 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.04 Other | | 0.1173 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 214 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 : 1062160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062160 -2606.2683 -2606.2683 -4555.2156 -8719.5312 6921.3875 -11867.503 -2606.2683 0 1062200 -2606.2864 -2606.2864 129.31859 -535.30539 978.67194 -55.4108 -2606.2864 0 1062300 -2606.2874 -2606.2874 24.850949 -53.03578 38.281278 89.307348 -2606.2874 0 1062400 -2606.2874 -2606.2874 -63.493089 -8.7906656 -65.107096 -116.58151 -2606.2874 0 1062500 -2606.2874 -2606.2874 1.5881152 -0.49437138 1.8441255 3.4145914 -2606.2874 0 1062600 -2606.2874 -2606.2874 1.5753158 -10.946948 8.1823966 7.4904992 -2606.2874 0 1062616 -2606.2874 -2606.2874 -0.34481957 -0.88530161 0.004662804 -0.15381989 -2606.2874 0 Loop time of 1.10932 on 1 procs for 456 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 = -2606.26833963 -2606.28740994 -2606.28740994 Force two-norm initial, final = 11.1976 0.000720205 Force max component initial, final = 7.92332 0.000591073 Final line search alpha, max atom move = 1 0.000591073 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73803 | 0.73803 | 0.73803 | 0.0 | 66.53 Neigh | 0.23196 | 0.23196 | 0.23196 | 0.0 | 20.91 Comm | 0.051539 | 0.051539 | 0.051539 | 0.0 | 4.65 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.04 Other | | 0.08719 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 156 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 : 1062616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062616 -2606.1782 -2606.1782 783.43423 -8758.2703 8630.0398 2478.5331 -2606.1782 0 1062700 -2606.1803 -2606.1803 -69.132601 8.2176256 -123.85781 -91.757623 -2606.1803 0 1062800 -2606.1803 -2606.1803 1.6899695 0.046225503 0.50969574 4.5139871 -2606.1803 0 1062900 -2606.1803 -2606.1803 2.8663083 4.8654898 6.6197213 -2.8862862 -2606.1803 0 1062968 -2606.1803 -2606.1803 -0.0098514661 -0.14407833 0.15382937 -0.039305444 -2606.1803 0 Loop time of 0.632774 on 1 procs for 352 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 = -2606.17822351 -2606.18029484 -2606.18029484 Force two-norm initial, final = 8.39399 0.000144669 Force max component initial, final = 5.84654 0.000102669 Final line search alpha, max atom move = 1 0.000102669 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46718 | 0.46718 | 0.46718 | 0.0 | 73.83 Neigh | 0.078046 | 0.078046 | 0.078046 | 0.0 | 12.33 Comm | 0.025697 | 0.025697 | 0.025697 | 0.0 | 4.06 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.06 Other | | 0.06138 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062968 -2605.5265 -2605.5265 4748.4073 -8524.1982 9305.1419 13464.278 -2605.5265 0 1063000 -2605.5497 -2605.5497 -147.30182 -520.42054 -544.77648 623.29155 -2605.5497 0 1063100 -2605.5511 -2605.5511 -29.603171 387.54143 -479.08151 2.7305636 -2605.5511 0 1063200 -2605.5511 -2605.5511 -9.1700713 6.0085166 -36.016445 2.4977145 -2605.5511 0 1063300 -2605.5511 -2605.5511 7.872351 0.13072741 10.36366 13.122666 -2605.5511 0 1063400 -2605.5511 -2605.5511 -0.14839148 7.6148889 -2.5291119 -5.5309514 -2605.5511 0 1063500 -2605.5511 -2605.5511 -0.075948852 -0.045718971 -0.26797705 0.085849464 -2605.5511 0 1063600 -2605.5511 -2605.5511 -0.018496723 0.026465733 -0.011549049 -0.070406852 -2605.5511 0 1063700 -2605.5511 -2605.5511 -2.5873746e-06 3.3419457e-05 3.0884878e-05 -7.2066458e-05 -2605.5511 0 1063730 -2605.5511 -2605.5511 -7.2523976e-07 -6.2435718e-07 -6.1723537e-07 -9.3412672e-07 -2605.5511 0 Loop time of 1.61858 on 1 procs for 762 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 = -2605.52652448 -2605.55112151 -2605.55112151 Force two-norm initial, final = 12.7425 2.28469e-09 Force max component initial, final = 8.98825 6.23556e-10 Final line search alpha, max atom move = 1 6.23556e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 78.44 Neigh | 0.16954 | 0.16954 | 0.16954 | 0.0 | 10.47 Comm | 0.053656 | 0.053656 | 0.053656 | 0.0 | 3.32 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.1248 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063730 -2604.5775 -2604.5775 7259.5018 -7547.4059 9170.025 20155.886 -2604.5775 0 1063800 -2604.628 -2604.628 -1026.547 -1399.0196 -1713.7342 33.112827 -2604.628 0 1063900 -2604.6288 -2604.6288 3.9032498 21.536078 26.154208 -35.980537 -2604.6288 0 1064000 -2604.6288 -2604.6288 -5.9479973 -9.350565 -1.6831806 -6.8102462 -2604.6288 0 1064100 -2604.6288 -2604.6288 0.99273491 -0.82396651 1.3864555 2.4157158 -2604.6288 0 1064200 -2604.6288 -2604.6288 2.1583777 0.19168749 0.23942421 6.0440213 -2604.6288 0 1064300 -2604.6288 -2604.6288 0.47040078 0.24253915 1.2716365 -0.10297331 -2604.6288 0 1064400 -2604.6288 -2604.6288 0.7945119 1.8986627 1.3511235 -0.86625047 -2604.6288 0 1064500 -2604.6288 -2604.6288 0.19143985 0.26832718 0.10604234 0.19995001 -2604.6288 0 1064600 -2604.6288 -2604.6288 8.5598933e-05 -0.0002781526 -0.00041399118 0.00094894058 -2604.6288 0 1064693 -2604.6288 -2604.6288 1.4412775e-05 9.462028e-06 1.3507731e-05 2.0268565e-05 -2604.6288 0 Loop time of 1.86204 on 1 procs for 963 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 = -2604.57753106 -2604.62884438 -2604.62884438 Force two-norm initial, final = 16.3482 2.49708e-08 Force max component initial, final = 13.4574 1.35318e-08 Final line search alpha, max atom move = 1 1.35318e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 75.88 Neigh | 0.19653 | 0.19653 | 0.19653 | 0.0 | 10.55 Comm | 0.065752 | 0.065752 | 0.065752 | 0.0 | 3.53 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.06 Other | | 0.1856 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 160 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 : 1064693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064693 -2603.5578 -2603.5578 8006.1301 -6428.155 8189.6253 22256.92 -2603.5578 0 1064700 -2603.6005 -2603.6005 -1459.8328 -764.56796 -2940.737 -674.19334 -2603.6005 0 1064800 -2603.6191 -2603.6191 162.8403 -224.98401 432.20075 281.30416 -2603.6191 0 1064900 -2603.6191 -2603.6191 -103.75477 -48.287162 -116.36964 -146.60751 -2603.6191 0 1065000 -2603.6191 -2603.6191 5.1821177 1.2771354 3.3615307 10.907687 -2603.6191 0 1065100 -2603.6191 -2603.6191 4.338234 6.8561604 -1.1670522 7.3255938 -2603.6191 0 1065200 -2603.6191 -2603.6191 0.61187877 0.31350042 1.1804579 0.34167801 -2603.6191 0 1065300 -2603.6191 -2603.6191 -0.18302967 0.19241612 -0.54956146 -0.19194366 -2603.6191 0 1065359 -2603.6191 -2603.6191 0.15745691 0.3695331 -0.11899448 0.22183212 -2603.6191 0 Loop time of 1.49749 on 1 procs for 666 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.557849 -2603.61913955 -2603.61913955 Force two-norm initial, final = 17.248 0.00032403 Force max component initial, final = 14.8637 0.000246888 Final line search alpha, max atom move = 1 0.000246888 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 73.62 Neigh | 0.18749 | 0.18749 | 0.18749 | 0.0 | 12.52 Comm | 0.073083 | 0.073083 | 0.073083 | 0.0 | 4.88 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.1336 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 174 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 : 1065359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065359 -2602.6092 -2602.6092 7665.916 -5228.9395 6865.4778 21361.21 -2602.6092 0 1065400 -2602.6617 -2602.6617 -1082.1439 -2790.1722 -403.53929 -52.720291 -2602.6617 0 1065500 -2602.6642 -2602.6642 -118.35094 -132.7362 -248.54236 26.225726 -2602.6642 0 1065600 -2602.6642 -2602.6642 0.49888166 -3.9604365 -14.629533 20.086614 -2602.6642 0 1065700 -2602.6642 -2602.6642 -2.5836751 -3.069465 -3.1240831 -1.5574773 -2602.6642 0 1065800 -2602.6642 -2602.6642 0.11639276 0.48984934 -0.4280128 0.28734173 -2602.6642 0 1065900 -2602.6642 -2602.6642 0.46839153 0.25111769 0.73695779 0.41709912 -2602.6642 0 1065955 -2602.6642 -2602.6642 -0.082013374 0.017867177 -0.1660839 -0.0978234 -2602.6642 0 Loop time of 1.6213 on 1 procs for 596 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 = -2602.60924817 -2602.66423524 -2602.66423524 Force two-norm initial, final = 16.1907 0.000132055 Force max component initial, final = 14.2694 0.000110966 Final line search alpha, max atom move = 1 0.000110966 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 74.55 Neigh | 0.22275 | 0.22275 | 0.22275 | 0.0 | 13.74 Comm | 0.045553 | 0.045553 | 0.045553 | 0.0 | 2.81 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.04 Other | | 0.1434 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 178 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 : 1065955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065955 -2601.809 -2601.809 6499.0989 -4090.1458 5463.0917 18124.351 -2601.809 0 1066000 -2601.8468 -2601.8468 674.64467 1281.319 1534.1476 -791.53263 -2601.8468 0 1066100 -2601.8489 -2601.8489 37.218096 12.904035 -2.392349 101.1426 -2601.8489 0 1066200 -2601.8489 -2601.8489 11.191937 10.832989 10.552927 12.189895 -2601.8489 0 1066300 -2601.8489 -2601.8489 -5.1393612 -6.5679738 -3.101208 -5.7489017 -2601.8489 0 1066400 -2601.8489 -2601.8489 -0.13037356 -0.28052244 0.080381794 -0.19098002 -2601.8489 0 1066500 -2601.8489 -2601.8489 0.0064863462 0.010832226 -0.0079729848 0.016599797 -2601.8489 0 1066507 -2601.8489 -2601.8489 0.099179625 0.10737818 0.1223587 0.067802001 -2601.8489 0 Loop time of 2.06773 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 = -2601.80900248 -2601.84891724 -2601.84891724 Force two-norm initial, final = 13.6266 0.000119201 Force max component initial, final = 12.1103 8.17724e-05 Final line search alpha, max atom move = 1 8.17724e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 69.21 Neigh | 0.43046 | 0.43046 | 0.43046 | 0.0 | 20.82 Comm | 0.07248 | 0.07248 | 0.07248 | 0.0 | 3.51 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.03 Other | | 0.1329 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066507 -2601.1991 -2601.1991 5080.7919 -2802.3302 4081.6044 13963.101 -2601.1991 0 1066600 -2601.2227 -2601.2227 -295.21931 -319.66852 -148.93232 -417.05709 -2601.2227 0 1066700 -2601.2229 -2601.2229 -2.978048 1.1101517 0.021311587 -10.065607 -2601.2229 0 1066800 -2601.2229 -2601.2229 -6.9253348 1.1478109 9.7742085 -31.698024 -2601.2229 0 1066821 -2601.2229 -2601.2229 -0.032611073 -0.36140496 -0.88743417 1.1510059 -2601.2229 0 Loop time of 1.27368 on 1 procs for 314 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 = -2601.19912185 -2601.22288932 -2601.22288932 Force two-norm initial, final = 10.4264 0.001131 Force max component initial, final = 9.33193 0.000769235 Final line search alpha, max atom move = 1 0.000769235 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76089 | 0.76089 | 0.76089 | 0.0 | 59.74 Neigh | 0.35721 | 0.35721 | 0.35721 | 0.0 | 28.05 Comm | 0.044368 | 0.044368 | 0.044368 | 0.0 | 3.48 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.03 Other | | 0.1108 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 157 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 : 1066821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066821 -2600.799 -2600.799 3152.6212 -2197.04 2535.2101 9119.6934 -2600.799 0 1066900 -2600.8092 -2600.8092 -360.21711 -690.69844 -303.26419 -86.688704 -2600.8092 0 1067000 -2600.8093 -2600.8093 -8.3680488 30.663655 10.352247 -66.120048 -2600.8093 0 1067100 -2600.8093 -2600.8093 6.4447206 19.555073 -3.1614923 2.9405813 -2600.8093 0 1067200 -2600.8093 -2600.8093 -2.6529718 -1.1052297 -8.2034622 1.3497763 -2600.8093 0 1067300 -2600.8093 -2600.8093 0.17803758 -2.356382 1.5425392 1.3479555 -2600.8093 0 1067400 -2600.8093 -2600.8093 0.025612029 -2.1588065 0.98537596 1.2502667 -2600.8093 0 1067500 -2600.8093 -2600.8093 0.21099859 0.39705922 -0.85424391 1.0901805 -2600.8093 0 1067600 -2600.8093 -2600.8093 0.071581876 0.064983419 0.089735107 0.060027101 -2600.8093 0 1067700 -2600.8093 -2600.8093 -0.010083332 -0.0039826329 -0.015423805 -0.010843558 -2600.8093 0 1067775 -2600.8093 -2600.8093 -0.0012923071 -0.0023197219 0.0045515493 -0.0061087487 -2600.8093 0 Loop time of 3.13906 on 1 procs for 954 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 = -2600.79899091 -2600.8092929 -2600.8092929 Force two-norm initial, final = 6.83707 5.72854e-06 Force max component initial, final = 6.09604 4.08331e-06 Final line search alpha, max atom move = 1 4.08331e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3957 | 2.3957 | 2.3957 | 0.0 | 76.32 Neigh | 0.31883 | 0.31883 | 0.31883 | 0.0 | 10.16 Comm | 0.1507 | 0.1507 | 0.1507 | 0.0 | 4.80 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.03 Other | | 0.2726 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 138 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 : 1067775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067775 -2600.6188 -2600.6188 1558.0303 -720.03945 1165.8137 4228.3168 -2600.6188 0 1067800 -2600.6207 -2600.6207 -769.92258 419.79182 -1067.6077 -1661.9519 -2600.6207 0 1067900 -2600.621 -2600.621 20.227462 26.732448 8.2073448 25.742592 -2600.621 0 1068000 -2600.621 -2600.621 11.218717 13.336005 12.696013 7.6241335 -2600.621 0 1068100 -2600.621 -2600.621 0.60561693 0.51349521 0.70445172 0.59890388 -2600.621 0 1068110 -2600.621 -2600.621 0.30328572 0.38880683 0.26906979 0.25198054 -2600.621 0 Loop time of 1.25502 on 1 procs for 335 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 = -2600.61875129 -2600.62097221 -2600.62097221 Force two-norm initial, final = 3.12879 0.000506945 Force max component initial, final = 2.82673 0.000259944 Final line search alpha, max atom move = 1 0.000259944 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84878 | 0.84878 | 0.84878 | 0.0 | 67.63 Neigh | 0.21049 | 0.21049 | 0.21049 | 0.0 | 16.77 Comm | 0.054885 | 0.054885 | 0.054885 | 0.0 | 4.37 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.03 Other | | 0.1404 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 108 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 : 1068110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068110 -2600.6596 -2600.6596 -124.58275 220.31085 30.714915 -624.77402 -2600.6596 0 1068200 -2600.6597 -2600.6597 63.451842 -21.01198 105.86267 105.50483 -2600.6597 0 1068300 -2600.6597 -2600.6597 -0.41060401 0.17257555 -0.16335823 -1.2410293 -2600.6597 0 1068306 -2600.6597 -2600.6597 0.25773422 -0.34906645 0.5992901 0.52297902 -2600.6597 0 Loop time of 0.744055 on 1 procs for 196 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 = -2600.65964755 -2600.65971226 -2600.65971226 Force two-norm initial, final = 0.476035 0.000708735 Force max component initial, final = 0.4177 0.00040066 Final line search alpha, max atom move = 1 0.00040066 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50625 | 0.50625 | 0.50625 | 0.0 | 68.04 Neigh | 0.16015 | 0.16015 | 0.16015 | 0.0 | 21.52 Comm | 0.027906 | 0.027906 | 0.027906 | 0.0 | 3.75 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Other | | 0.04946 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068306 -2600.9226 -2600.9226 -2140.5713 1012.5776 -1620.4537 -5813.8378 -2600.9226 0 1068400 -2600.9267 -2600.9267 554.83474 276.34881 411.119 977.03642 -2600.9267 0 1068500 -2600.9267 -2600.9267 2.0335151 2.8987694 -0.41430555 3.6160815 -2600.9267 0 1068600 -2600.9267 -2600.9267 7.4531482 6.2309596 5.8478719 10.280613 -2600.9267 0 1068700 -2600.9267 -2600.9267 0.0052934598 0.02093462 -0.0031164742 -0.0019377664 -2600.9267 0 1068800 -2600.9267 -2600.9267 0.00068683105 0.0017390211 -0.0010397161 0.0013611881 -2600.9267 0 1068900 -2600.9267 -2600.9267 3.7281151e-05 4.5227003e-05 1.6799671e-05 4.9816779e-05 -2600.9267 0 1069000 -2600.9267 -2600.9267 -7.7566313e-08 -1.0527291e-07 -4.6287097e-08 -8.1138936e-08 -2600.9267 0 1069013 -2600.9267 -2600.9267 -1.3545777e-07 -9.8412736e-08 -1.9619396e-07 -1.1176662e-07 -2600.9267 0 Loop time of 2.03679 on 1 procs for 707 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 = -2600.92256593 -2600.92672805 -2600.92672805 Force two-norm initial, final = 4.29484 1.681e-10 Force max component initial, final = 3.88689 1.31158e-10 Final line search alpha, max atom move = 1 1.31158e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 75.33 Neigh | 0.1926 | 0.1926 | 0.1926 | 0.0 | 9.46 Comm | 0.064886 | 0.064886 | 0.064886 | 0.0 | 3.19 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.04 Other | | 0.244 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069013 -2601.4024 -2601.4024 -3554.462 2353.4685 -2850.7283 -10166.126 -2601.4024 0 1069100 -2601.4158 -2601.4158 196.25741 123.12299 494.18023 -28.530974 -2601.4158 0 1069200 -2601.4159 -2601.4159 4.6688617 -6.6060001 2.7209559 17.891629 -2601.4159 0 1069300 -2601.4159 -2601.4159 6.7930724 10.010948 3.2784598 7.0898092 -2601.4159 0 1069400 -2601.4159 -2601.4159 0.57445593 -1.2009305 0.34119701 2.5831013 -2601.4159 0 1069500 -2601.4159 -2601.4159 -0.01354271 -0.15132878 0.12476437 -0.014063713 -2601.4159 0 1069600 -2601.4159 -2601.4159 -0.00013795828 0.002196348 -4.9384214e-06 -0.0026052844 -2601.4159 0 1069700 -2601.4159 -2601.4159 1.0469489e-05 5.646206e-06 -6.6213825e-06 3.2383643e-05 -2601.4159 0 1069782 -2601.4159 -2601.4159 6.408155e-08 3.396318e-08 9.0994877e-08 6.7286591e-08 -2601.4159 0 Loop time of 2.26635 on 1 procs for 769 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 = -2601.40240412 -2601.41594656 -2601.41594656 Force two-norm initial, final = 7.60684 8.73247e-11 Force max component initial, final = 6.79611 6.08235e-11 Final line search alpha, max atom move = 1 6.08235e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.743 | 1.743 | 1.743 | 0.0 | 76.91 Neigh | 0.19248 | 0.19248 | 0.19248 | 0.0 | 8.49 Comm | 0.097777 | 0.097777 | 0.097777 | 0.0 | 4.31 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.04 Other | | 0.2321 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 146 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 : 1069782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069782 -2602.0845 -2602.0845 -5114.2991 3089.6372 -4137.2032 -14295.331 -2602.0845 0 1069800 -2602.1082 -2602.1082 256.01027 -850.47582 -618.55428 2237.0609 -2602.1082 0 1069900 -2602.1115 -2602.1115 -191.92385 -457.01804 -151.35753 32.604001 -2602.1115 0 1070000 -2602.1118 -2602.1118 -7.9578397 -12.927899 16.569287 -27.514907 -2602.1118 0 1070100 -2602.1118 -2602.1118 4.497118 0.63070836 7.8566052 5.0040403 -2602.1118 0 1070192 -2602.1118 -2602.1118 0.062610165 -0.4057434 0.49199109 0.1015828 -2602.1118 0 Loop time of 1.16608 on 1 procs for 410 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 = -2602.08452749 -2602.11177973 -2602.11177973 Force two-norm initial, final = 10.6897 0.000435207 Force max component initial, final = 9.55522 0.000328801 Final line search alpha, max atom move = 1 0.000328801 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81612 | 0.81612 | 0.81612 | 0.0 | 69.99 Neigh | 0.20939 | 0.20939 | 0.20939 | 0.0 | 17.96 Comm | 0.055005 | 0.055005 | 0.055005 | 0.0 | 4.72 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.05 Other | | 0.0849 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 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 : 1070192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070192 -2602.9412 -2602.9412 -6402.1526 3989.3432 -5451.3311 -17744.47 -2602.9412 0 1070200 -2602.9706 -2602.9706 435.85256 546.07448 3934.1624 -3172.6792 -2602.9706 0 1070300 -2602.9836 -2602.9836 -30.307532 -156.7355 160.94121 -95.128307 -2602.9836 0 1070400 -2602.9837 -2602.9837 -23.434337 -82.8672 25.266755 -12.702565 -2602.9837 0 1070500 -2602.9837 -2602.9837 -12.169801 21.72878 -49.361403 -8.8767818 -2602.9837 0 1070600 -2602.9837 -2602.9837 -3.8409605 -1.4291955 -2.896014 -7.1976719 -2602.9837 0 1070700 -2602.9837 -2602.9837 0.079886263 0.099258535 -0.075489022 0.21588928 -2602.9837 0 1070800 -2602.9837 -2602.9837 0.012588122 0.033769587 0.0042968152 -0.00030203601 -2602.9837 0 1070900 -2602.9837 -2602.9837 8.0970799e-05 0.00013152655 0.00021225295 -0.0001008671 -2602.9837 0 1070974 -2602.9837 -2602.9837 3.7133696e-07 6.4566458e-06 1.8397022e-06 -7.1823371e-06 -2602.9837 0 Loop time of 2.45018 on 1 procs for 782 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 = -2602.94124733 -2602.98373667 -2602.98373667 Force two-norm initial, final = 13.3421 6.88499e-09 Force max component initial, final = 11.8584 4.80003e-09 Final line search alpha, max atom move = 1 4.80003e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8699 | 1.8699 | 1.8699 | 0.0 | 76.32 Neigh | 0.2607 | 0.2607 | 0.2607 | 0.0 | 10.64 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 2.46 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.04 Other | | 0.2582 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 172 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 : 1070974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070974 -2603.9196 -2603.9196 -7214.4509 4979.702 -6617.9769 -20005.078 -2603.9196 0 1071000 -2603.97 -2603.97 -1764.493 -1737.461 -2026.6251 -1529.3929 -2603.97 0 1071100 -2603.974 -2603.974 -10.657172 -124.25847 82.929982 9.3569734 -2603.974 0 1071200 -2603.9741 -2603.9741 -66.206081 -84.133714 -21.40285 -93.081681 -2603.9741 0 1071300 -2603.9741 -2603.9741 -25.46316 -73.092208 -7.9557321 4.6584608 -2603.9741 0 1071378 -2603.9741 -2603.9741 -0.97864157 -1.352803 -0.23751125 -1.3456104 -2603.9741 0 Loop time of 1.58791 on 1 procs for 404 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 = -2603.91964751 -2603.97406524 -2603.97406524 Force two-norm initial, final = 15.194 0.00131135 Force max component initial, final = 13.3659 0.00090349 Final line search alpha, max atom move = 1 0.00090349 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 71.50 Neigh | 0.22479 | 0.22479 | 0.22479 | 0.0 | 14.16 Comm | 0.06563 | 0.06563 | 0.06563 | 0.0 | 4.13 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.03 Other | | 0.1615 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 137 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 : 1071378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071378 -2604.9246 -2604.9246 -7090.6457 6191.3785 -7658.4785 -19804.837 -2604.9246 0 1071400 -2604.9755 -2604.9755 -1397.5075 -846.54066 -3906.9976 561.01574 -2604.9755 0 1071500 -2604.9806 -2604.9806 -14.261347 -137.70329 -475.36694 570.28619 -2604.9806 0 1071600 -2604.9807 -2604.9807 0.95308251 17.076018 -6.3493828 -7.867388 -2604.9807 0 1071700 -2604.9807 -2604.9807 18.287345 27.99036 -14.423244 41.29492 -2604.9807 0 1071800 -2604.9807 -2604.9807 -0.12090649 -0.18446068 0.665966 -0.84422479 -2604.9807 0 1071900 -2604.9807 -2604.9807 -0.044813446 -0.080753936 -0.075985201 0.022298798 -2604.9807 0 1072000 -2604.9807 -2604.9807 -0.094344972 -0.11419083 -0.18038153 0.011537438 -2604.9807 0 1072100 -2604.9807 -2604.9807 0.010316251 0.01607377 0.0048487145 0.01002627 -2604.9807 0 1072200 -2604.9807 -2604.9807 -9.897501e-07 2.586045e-05 1.3933424e-06 -3.0223043e-05 -2604.9807 0 1072288 -2604.9807 -2604.9807 2.1176751e-07 4.0802135e-07 1.3647637e-07 9.0804822e-08 -2604.9807 0 Loop time of 1.9782 on 1 procs for 910 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 = -2604.92457761 -2604.98068688 -2604.98068688 Force two-norm initial, final = 15.5044 3.19567e-10 Force max component initial, final = 13.2286 2.72418e-10 Final line search alpha, max atom move = 1 2.72418e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 74.01 Neigh | 0.24364 | 0.24364 | 0.24364 | 0.0 | 12.32 Comm | 0.069367 | 0.069367 | 0.069367 | 0.0 | 3.51 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.05 Other | | 0.1998 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 146 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 : 1072288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072288 -2605.7987 -2605.7987 -6056.3911 7200.7183 -8443.8625 -16926.029 -2605.7987 0 1072300 -2605.8321 -2605.8321 -942.2585 -2153.4878 1525.6584 -2198.9461 -2605.8321 0 1072400 -2605.8398 -2605.8398 -45.451869 -67.017903 -98.530791 29.193088 -2605.8398 0 1072500 -2605.84 -2605.84 -49.620336 -26.74179 45.292251 -167.41147 -2605.84 0 1072600 -2605.84 -2605.84 9.1917752 19.306371 -9.3154974 17.584452 -2605.84 0 1072700 -2605.84 -2605.84 -0.55027259 -5.7561224 -1.0226949 5.1279995 -2605.84 0 1072800 -2605.84 -2605.84 0.11650615 0.11212197 0.2589079 -0.021511411 -2605.84 0 1072900 -2605.84 -2605.84 0.96196285 1.1400187 1.0462047 0.69966511 -2605.84 0 1073000 -2605.84 -2605.84 0.1154932 0.010237492 0.1506129 0.18562921 -2605.84 0 1073037 -2605.84 -2605.84 0.14377254 0.33440718 -0.21093473 0.30784518 -2605.84 0 Loop time of 2.01641 on 1 procs for 749 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 = -2605.79868682 -2605.84001104 -2605.84001104 Force two-norm initial, final = 14.1097 0.000346382 Force max component initial, final = 11.3027 0.000223211 Final line search alpha, max atom move = 1 0.000223211 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4483 | 1.4483 | 1.4483 | 0.0 | 71.82 Neigh | 0.26028 | 0.26028 | 0.26028 | 0.0 | 12.91 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 5.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.04 Other | | 0.186 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 194 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 : 1073037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073037 -2606.3174 -2606.3174 -3417.3317 8288.3718 -8640.6752 -9899.6917 -2606.3174 0 1073100 -2606.332 -2606.332 -111.06028 -251.06043 -14.431096 -67.689306 -2606.332 0 1073200 -2606.3323 -2606.3323 133.47339 278.32918 116.33336 5.7576322 -2606.3323 0 1073300 -2606.3323 -2606.3323 1.5473012 8.637597 -3.5646666 -0.43102692 -2606.3323 0 1073400 -2606.3323 -2606.3323 8.4294447 12.108801 9.9213938 3.2581389 -2606.3323 0 1073500 -2606.3323 -2606.3323 0.42987729 0.42260483 0.88449607 -0.017469043 -2606.3323 0 1073600 -2606.3323 -2606.3323 0.10453274 0.038639045 0.2109988 0.063960375 -2606.3323 0 1073700 -2606.3323 -2606.3323 0.080826053 0.096121945 0.048103237 0.098252978 -2606.3323 0 1073800 -2606.3323 -2606.3323 -0.070335595 -0.035101552 -0.10393001 -0.071975226 -2606.3323 0 1073900 -2606.3323 -2606.3323 8.5155526e-05 0.00011543054 -6.1913821e-05 0.00020194986 -2606.3323 0 1074000 -2606.3323 -2606.3323 4.3428021e-05 4.833971e-05 5.5671782e-05 2.627257e-05 -2606.3323 0 1074100 -2606.3323 -2606.3323 -5.3857328e-06 -5.5856868e-06 -6.7876945e-06 -3.7838172e-06 -2606.3323 0 1074112 -2606.3323 -2606.3323 -5.7912441e-08 -3.432405e-07 -5.0478333e-08 2.1998151e-07 -2606.3323 0 Loop time of 3.16024 on 1 procs for 1075 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 = -2606.31736268 -2606.33231734 -2606.33231734 Force two-norm initial, final = 10.6434 4.59666e-10 Force max component initial, final = 6.60931 2.29075e-10 Final line search alpha, max atom move = 1 2.29075e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4361 | 2.4361 | 2.4361 | 0.0 | 77.09 Neigh | 0.34715 | 0.34715 | 0.34715 | 0.0 | 10.98 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 3.83 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.04 Other | | 0.2543 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 148 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 : 1074112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074112 -2606.2348 -2606.2348 793.27026 8817.0977 -8173.3886 1736.1017 -2606.2348 0 1074200 -2606.2363 -2606.2363 -22.34045 -31.661573 -52.874088 17.51431 -2606.2363 0 1074300 -2606.2363 -2606.2363 1.1393027 3.117742 4.8599638 -4.5597978 -2606.2363 0 1074400 -2606.2363 -2606.2363 0.40304084 -0.66340338 0.73790372 1.1346222 -2606.2363 0 1074500 -2606.2363 -2606.2363 0.0017157206 0.0049574375 0.0012290179 -0.0010392937 -2606.2363 0 1074600 -2606.2363 -2606.2363 -3.1156131e-05 -9.9357451e-07 -5.1810962e-05 -4.0663857e-05 -2606.2363 0 1074700 -2606.2363 -2606.2363 -3.3506556e-07 -2.2151403e-07 -5.6471784e-07 -2.1896481e-07 -2606.2363 0 1074727 -2606.2363 -2606.2363 -1.0069585e-07 -6.0195005e-08 1.4957573e-07 -3.9146828e-07 -2606.2363 0 Loop time of 1.27061 on 1 procs for 615 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 = -2606.23475684 -2606.23631868 -2606.23631868 Force two-norm initial, final = 8.11976 4.47212e-10 Force max component initial, final = 5.88585 2.61325e-10 Final line search alpha, max atom move = 1 2.61325e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98404 | 0.98404 | 0.98404 | 0.0 | 77.45 Neigh | 0.092576 | 0.092576 | 0.092576 | 0.0 | 7.29 Comm | 0.045036 | 0.045036 | 0.045036 | 0.0 | 3.54 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.148 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074727 -2605.3993 -2605.3993 6321.6476 8710.321 -6849.4234 17104.045 -2605.3993 0 1074800 -2605.4358 -2605.4358 -292.62498 -331.04597 476.84884 -1023.6778 -2605.4358 0 1074900 -2605.4367 -2605.4367 -229.82251 -138.05694 -662.49555 111.08495 -2605.4367 0 1075000 -2605.4367 -2605.4367 1.9489539 14.33954 5.4894252 -13.982104 -2605.4367 0 1075100 -2605.4367 -2605.4367 -3.5884553 -11.606137 -1.4042564 2.2450277 -2605.4367 0 1075200 -2605.4367 -2605.4367 -1.2628301 -4.1090719 -1.3637499 1.6843314 -2605.4367 0 1075300 -2605.4367 -2605.4367 1.8738528 3.7819329 0.94199868 0.89762687 -2605.4367 0 1075400 -2605.4367 -2605.4367 -0.0033155189 -0.39271894 0.094303131 0.28846925 -2605.4367 0 1075494 -2605.4367 -2605.4367 -0.0082692553 -0.3323262 0.22837458 0.079143855 -2605.4367 0 Loop time of 2.36516 on 1 procs for 767 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.39931583 -2605.43672522 -2605.43672522 Force two-norm initial, final = 14.1996 0.000294306 Force max component initial, final = 11.4181 0.000221869 Final line search alpha, max atom move = 1 0.000221869 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7545 | 1.7545 | 1.7545 | 0.0 | 74.18 Neigh | 0.21115 | 0.21115 | 0.21115 | 0.0 | 8.93 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 4.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.04 Other | | 0.2926 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 168 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 : 1075494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075494 -2603.8775 -2603.8775 11481.278 7530.6719 -5079.2857 31992.447 -2603.8775 0 1075500 -2603.9627 -2603.9627 -430.00726 3802.4152 -2715.2346 -2377.2024 -2603.9627 0 1075600 -2604 -2604 407.14977 1042.334 -353.14387 532.25912 -2604 0 1075700 -2604.0008 -2604.0008 -386.95391 -396.00407 -559.6919 -205.16575 -2604.0008 0 1075800 -2604.0008 -2604.0008 -13.46686 -0.53191103 -23.508575 -16.360095 -2604.0008 0 1075900 -2604.0009 -2604.0009 -11.335117 -8.4530944 -16.3613 -9.1909554 -2604.0009 0 1076000 -2604.0009 -2604.0009 -0.8625398 -0.8039602 -1.6687094 -0.11494982 -2604.0009 0 1076100 -2604.0009 -2604.0009 -0.43205137 -0.030615973 -0.36020425 -0.90533389 -2604.0009 0 1076200 -2604.0009 -2604.0009 0.18700374 0.23764691 0.11886087 0.20450343 -2604.0009 0 1076300 -2604.0009 -2604.0009 0.0037332282 0.016380558 -0.0079702152 0.0027893423 -2604.0009 0 1076400 -2604.0009 -2604.0009 -0.0017448107 -0.0012457579 -0.0014459847 -0.0025426895 -2604.0009 0 1076445 -2604.0009 -2604.0009 8.5577763e-06 -1.1213485e-06 -6.1529975e-05 8.8324653e-05 -2604.0009 0 Loop time of 2.7962 on 1 procs for 951 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 = -2603.87752445 -2604.00085142 -2604.00085142 Force two-norm initial, final = 23.4991 7.30761e-08 Force max component initial, final = 21.3615 5.89691e-08 Final line search alpha, max atom move = 1 5.89691e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0546 | 2.0546 | 2.0546 | 0.0 | 73.48 Neigh | 0.31778 | 0.31778 | 0.31778 | 0.0 | 11.36 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 3.95 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.04 Other | | 0.3121 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 202 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 : 1076445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076445 -2601.9249 -2601.9249 15461.782 5786.0357 -3215.0179 43814.329 -2601.9249 0 1076500 -2602.1374 -2602.1374 3513.9591 1406.0314 4012.1076 5123.7384 -2602.1374 0 1076600 -2602.1425 -2602.1425 -6.9396509 -44.102373 56.744097 -33.460677 -2602.1425 0 1076700 -2602.1426 -2602.1426 -24.424996 -62.639978 -19.056785 8.4217743 -2602.1426 0 1076800 -2602.1426 -2602.1426 -1.0029692 -0.092765752 -2.754788 -0.16135383 -2602.1426 0 1076900 -2602.1426 -2602.1426 0.4599873 -0.2181276 1.2971057 0.30098382 -2602.1426 0 1077000 -2602.1426 -2602.1426 0.037580772 0.15968309 0.031024774 -0.077965549 -2602.1426 0 1077100 -2602.1426 -2602.1426 -0.012860008 0.0070655929 -0.021462397 -0.024183219 -2602.1426 0 1077200 -2602.1426 -2602.1426 0.0012954436 0.0025902073 -0.00082006773 0.0021161912 -2602.1426 0 1077300 -2602.1426 -2602.1426 4.8160569e-06 3.6909823e-06 2.9662896e-06 7.7908988e-06 -2602.1426 0 Loop time of 2.52085 on 1 procs for 855 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 = -2601.9248906 -2602.14263478 -2602.14263478 Force two-norm initial, final = 31.3659 6.13794e-09 Force max component initial, final = 29.2656 5.20336e-09 Final line search alpha, max atom move = 1 5.20336e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8528 | 1.8528 | 1.8528 | 0.0 | 73.50 Neigh | 0.29397 | 0.29397 | 0.29397 | 0.0 | 11.66 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 4.30 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.04 Other | | 0.2646 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 192 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 : 1077300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077300 -2599.8355 -2599.8355 17185.677 3369.0953 -1806.1138 49994.049 -2599.8355 0 1077400 -2600.1051 -2600.1051 760.02868 919.45008 1369.5766 -8.9406147 -2600.1051 0 1077500 -2600.107 -2600.107 68.764873 -32.145139 162.76795 75.67181 -2600.107 0 1077600 -2600.1071 -2600.1071 -40.60119 -15.772384 -106.37369 0.34250615 -2600.1071 0 1077700 -2600.1071 -2600.1071 2.1891195 2.8345741 2.5005565 1.232228 -2600.1071 0 1077800 -2600.1071 -2600.1071 -0.2191788 0.10509697 -0.28358646 -0.47904689 -2600.1071 0 1077900 -2600.1071 -2600.1071 -0.42368512 -0.26326136 -1.0671825 0.05938845 -2600.1071 0 1077921 -2600.1071 -2600.1071 0.056355185 -0.012344827 0.17160389 0.0098064889 -2600.1071 0 Loop time of 2.30825 on 1 procs for 621 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 = -2599.83547983 -2600.10708823 -2600.10708823 Force two-norm initial, final = 35.4934 0.000116653 Force max component initial, final = 33.4101 0.000114742 Final line search alpha, max atom move = 1 0.000114742 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5673 | 1.5673 | 1.5673 | 0.0 | 67.90 Neigh | 0.4593 | 0.4593 | 0.4593 | 0.0 | 19.90 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 4.45 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.03 Other | | 0.1781 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 216 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 : 1077921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077921 -2597.8067 -2597.8067 17263.004 1192.4212 -789.76496 51386.356 -2597.8067 0 1078000 -2598.0832 -2598.0832 -315.64613 1520.6931 -2103.8623 -363.76928 -2598.0832 0 1078100 -2598.0857 -2598.0857 16.545295 18.24753 10.990743 20.397613 -2598.0857 0 1078200 -2598.0857 -2598.0857 103.22437 33.729505 298.15352 -22.209924 -2598.0857 0 1078300 -2598.0857 -2598.0857 2.9651199 1.7925394 1.4699537 5.6328665 -2598.0857 0 1078400 -2598.0857 -2598.0857 -2.0109282 -5.0956477 -0.16891467 -0.76822211 -2598.0857 0 1078500 -2598.0857 -2598.0857 -0.20456286 1.0374042 -0.85119447 -0.79989827 -2598.0857 0 1078600 -2598.0857 -2598.0857 0.10890998 0.26544202 0.16534711 -0.1040592 -2598.0857 0 1078700 -2598.0857 -2598.0857 0.010593202 0.014953434 0.015351526 0.0014746475 -2598.0857 0 1078800 -2598.0857 -2598.0857 1.7868467e-05 0.0058433287 0.0015569284 -0.0073466517 -2598.0857 0 1078900 -2598.0857 -2598.0857 -0.0052888344 -0.0019823852 -0.0022188241 -0.011665294 -2598.0857 0 1078942 -2598.0857 -2598.0857 0.0015505126 0.0018083824 0.0016565367 0.0011866188 -2598.0857 0 Loop time of 3.6321 on 1 procs for 1021 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 = -2597.80673425 -2598.08574417 -2598.08574417 Force two-norm initial, final = 36.3571 2.30341e-06 Force max component initial, final = 34.3601 1.21006e-06 Final line search alpha, max atom move = 1 1.21006e-06 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7264 | 2.7264 | 2.7264 | 0.0 | 75.06 Neigh | 0.46004 | 0.46004 | 0.46004 | 0.0 | 12.67 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 3.47 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.03 Other | | 0.318 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 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 : 1078942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078942 -2595.9473 -2595.9473 16317.86 -355.79037 -204.49357 49513.863 -2595.9473 0 1079000 -2596.1902 -2596.1902 956.97464 56.956435 3243.1899 -429.22243 -2596.1902 0 1079100 -2596.2007 -2596.2007 -131.22092 -138.01265 -9.6697611 -245.98034 -2596.2007 0 1079200 -2596.2008 -2596.2008 -8.7359384 -26.49838 29.185671 -28.895106 -2596.2008 0 1079300 -2596.2008 -2596.2008 -2.5138546 -24.209703 -15.822691 32.49083 -2596.2008 0 1079400 -2596.2008 -2596.2008 2.1843264 -3.2760716 -6.5225881 16.351639 -2596.2008 0 1079500 -2596.2008 -2596.2008 1.9540248 1.5059896 2.9393276 1.4167573 -2596.2008 0 1079600 -2596.2008 -2596.2008 -0.71571783 -0.51669823 -1.1003989 -0.53005636 -2596.2008 0 1079700 -2596.2008 -2596.2008 -0.0082808855 -0.017729918 0.0027682826 -0.0098810211 -2596.2008 0 1079800 -2596.2008 -2596.2008 -1.7634953e-05 -3.1405355e-05 -6.3299719e-06 -1.5169532e-05 -2596.2008 0 1079802 -2596.2008 -2596.2008 -4.1746398e-07 -4.1545973e-07 -6.7885301e-07 -1.580792e-07 -2596.2008 0 Loop time of 2.9586 on 1 procs for 860 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 = -2595.94732913 -2596.20078316 -2596.20078316 Force two-norm initial, final = 34.9661 4.17267e-09 Force max component initial, final = 33.1279 9.84247e-10 Final line search alpha, max atom move = 1 9.84247e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9542 | 1.9542 | 1.9542 | 0.0 | 66.05 Neigh | 0.61129 | 0.61129 | 0.61129 | 0.0 | 20.66 Comm | 0.16923 | 0.16923 | 0.16923 | 0.0 | 5.72 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.04 Other | | 0.2226 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 240 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 : 1079802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079802 -2594.3001 -2594.3001 14664.697 -1233.1225 71.491958 45155.721 -2594.3001 0 1079900 -2594.5101 -2594.5101 -268.66995 -66.8909 -467.3616 -271.75734 -2594.5101 0 1080000 -2594.5112 -2594.5112 140.0105 -47.455459 -53.843117 521.33008 -2594.5112 0 1080100 -2594.5112 -2594.5112 -11.00426 -8.3278799 -1.4762369 -23.208663 -2594.5112 0 1080200 -2594.5112 -2594.5112 10.580411 9.1366585 -4.0845871 26.689162 -2594.5112 0 1080300 -2594.5112 -2594.5112 1.4920747 2.0600634 -0.42078384 2.8369445 -2594.5112 0 1080400 -2594.5112 -2594.5112 0.56190867 0.61421046 -1.0978585 2.1693741 -2594.5112 0 1080500 -2594.5112 -2594.5112 0.097794896 0.16193611 -0.204846 0.33629458 -2594.5112 0 1080600 -2594.5112 -2594.5112 0.02614697 0.064949566 -0.0082699773 0.021761322 -2594.5112 0 1080650 -2594.5112 -2594.5112 0.00014952864 -0.00012289807 -0.00060844909 0.0011799331 -2594.5112 0 Loop time of 2.05195 on 1 procs for 848 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 = -2594.30006529 -2594.51121572 -2594.51121572 Force two-norm initial, final = 31.877 1.83072e-06 Force max component initial, final = 30.2298 7.89891e-07 Final line search alpha, max atom move = 1 7.89891e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 70.43 Neigh | 0.37932 | 0.37932 | 0.37932 | 0.0 | 18.49 Comm | 0.07068 | 0.07068 | 0.07068 | 0.0 | 3.44 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.05 Other | | 0.1555 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 213 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 : 1080650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080650 -2594.8319 -2594.8319 -2585.5495 -612.58175 734.6291 -7878.696 -2594.8319 0 1080700 -2594.839 -2594.839 -67.206274 76.691556 -214.71806 -63.592315 -2594.839 0 1080800 -2594.8394 -2594.8394 -6.9911598 -13.623382 -1.8549547 -5.4951424 -2594.8394 0 1080900 -2594.8394 -2594.8394 0.52544408 0.23061436 0.31294395 1.0327739 -2594.8394 0 1081000 -2594.8394 -2594.8394 -3.7698984 1.5055836 -6.9431776 -5.8721011 -2594.8394 0 1081100 -2594.8394 -2594.8394 -0.085851653 -0.14344269 -0.053193032 -0.060919242 -2594.8394 0 1081200 -2594.8394 -2594.8394 -0.0020978351 0.0068343038 -0.0040001482 -0.009127661 -2594.8394 0 1081300 -2594.8394 -2594.8394 -0.0003100943 -0.00071713707 -0.00014116491 -7.1980916e-05 -2594.8394 0 1081378 -2594.8394 -2594.8394 -7.9380421e-07 -2.3788265e-06 -4.5594673e-07 4.5336059e-07 -2594.8394 0 Loop time of 2.201 on 1 procs for 728 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 = -2594.83187111 -2594.83940731 -2594.83940731 Force two-norm initial, final = 5.59055 3.81571e-09 Force max component initial, final = 5.27737 1.59324e-09 Final line search alpha, max atom move = 1 1.59324e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 71.81 Neigh | 0.25577 | 0.25577 | 0.25577 | 0.0 | 11.62 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 5.79 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.04 Other | | 0.2361 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 140 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 : 1081378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081378 -2593.2074 -2593.2074 12912.032 -1597.8236 498.72483 39835.194 -2593.2074 0 1081400 -2593.3543 -2593.3543 1079.249 -1556.5443 -1130.0351 5924.3264 -2593.3543 0 1081500 -2593.3715 -2593.3715 0.99479321 -41.231256 43.457872 0.75776428 -2593.3715 0 1081600 -2593.3715 -2593.3715 16.02195 26.856034 53.309327 -32.09951 -2593.3715 0 1081700 -2593.3715 -2593.3715 37.979972 13.791157 64.005568 36.14319 -2593.3715 0 1081800 -2593.3715 -2593.3715 -1.2516627 -0.22817425 -6.2409223 2.7141084 -2593.3715 0 1081900 -2593.3715 -2593.3715 0.53215871 0.88390627 -0.36656122 1.0791311 -2593.3715 0 1082000 -2593.3715 -2593.3715 -0.19985514 -0.57753975 0.53221657 -0.55424224 -2593.3715 0 1082100 -2593.3715 -2593.3715 0.12705591 -0.0609526 0.69921513 -0.25709479 -2593.3715 0 1082200 -2593.3715 -2593.3715 -0.034566538 -0.029421509 -0.023266915 -0.051011191 -2593.3715 0 1082300 -2593.3715 -2593.3715 -0.027660759 -0.036787689 0.023475869 -0.069670456 -2593.3715 0 1082400 -2593.3715 -2593.3715 -2.6957624e-05 -0.00010906033 1.4715048e-05 1.347241e-05 -2593.3715 0 1082500 -2593.3715 -2593.3715 4.533754e-06 -4.6720433e-06 2.2561433e-05 -4.2881282e-06 -2593.3715 0 1082559 -2593.3715 -2593.3715 -1.7030079e-07 -2.4884744e-07 -2.8152255e-07 1.9467629e-08 -2593.3715 0 Loop time of 4.32258 on 1 procs for 1181 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 = -2593.20737528 -2593.37152834 -2593.37152834 Force two-norm initial, final = 28.1043 3.98761e-10 Force max component initial, final = 26.6798 1.88635e-10 Final line search alpha, max atom move = 1 1.88635e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2516 | 3.2516 | 3.2516 | 0.0 | 75.22 Neigh | 0.51697 | 0.51697 | 0.51697 | 0.0 | 11.96 Comm | 0.20815 | 0.20815 | 0.20815 | 0.0 | 4.82 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.03 Other | | 0.3441 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 199 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 : 1082559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082559 -2592.0031 -2592.0031 10771.017 -2209.3078 483.95446 34038.406 -2592.0031 0 1082600 -2592.1159 -2592.1159 -170.39409 1234.4469 -1384.1339 -361.49528 -2592.1159 0 1082700 -2592.1243 -2592.1243 -96.045182 30.56976 100.65459 -419.3599 -2592.1243 0 1082800 -2592.1245 -2592.1245 20.152271 13.452293 16.24443 30.760091 -2592.1245 0 1082900 -2592.1245 -2592.1245 -3.0776658 -6.9277336 -2.4834375 0.17817376 -2592.1245 0 1083000 -2592.1245 -2592.1245 -0.39781818 -0.54573821 1.4351983 -2.0829147 -2592.1245 0 1083100 -2592.1245 -2592.1245 -0.028806204 0.079755693 -0.13801356 -0.028160742 -2592.1245 0 1083200 -2592.1245 -2592.1245 0.025291099 0.074384297 -0.013362581 0.014851582 -2592.1245 0 1083300 -2592.1245 -2592.1245 -0.00055378519 0.052462284 -0.0070681795 -0.04705546 -2592.1245 0 1083400 -2592.1245 -2592.1245 -0.00037584042 -0.00027035853 0.0010174354 -0.0018745982 -2592.1245 0 1083500 -2592.1245 -2592.1245 -1.092891e-06 5.0959288e-07 1.0891597e-06 -4.8774255e-06 -2592.1245 0 1083530 -2592.1245 -2592.1245 1.4431427e-06 5.1328852e-06 -3.5072061e-05 3.4268604e-05 -2592.1245 0 Loop time of 3.65116 on 1 procs for 971 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 = -2592.00305506 -2592.12447497 -2592.12447497 Force two-norm initial, final = 24.037 3.33605e-08 Force max component initial, final = 22.8088 2.35105e-08 Final line search alpha, max atom move = 1 2.35105e-08 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5731 | 2.5731 | 2.5731 | 0.0 | 70.47 Neigh | 0.51046 | 0.51046 | 0.51046 | 0.0 | 13.98 Comm | 0.17696 | 0.17696 | 0.17696 | 0.0 | 4.85 Output | 0.015895 | 0.015895 | 0.015895 | 0.0 | 0.44 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.03 Other | | 0.3736 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 197 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 : 1083530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083530 -2591.0101 -2591.0101 8990.5398 -1999.3801 520.67612 28450.323 -2591.0101 0 1083600 -2591.0937 -2591.0937 79.955534 1445.6721 -504.23742 -701.56804 -2591.0937 0 1083700 -2591.0952 -2591.0952 39.152212 114.56255 61.065039 -58.170955 -2591.0952 0 1083800 -2591.0953 -2591.0953 -50.72031 -44.15595 -47.085342 -60.919638 -2591.0953 0 1083900 -2591.0953 -2591.0953 -3.6622962 -2.7398657 -4.4586485 -3.7883742 -2591.0953 0 1084000 -2591.0953 -2591.0953 -2.6406686 -2.8213586 -4.5883641 -0.5122831 -2591.0953 0 1084100 -2591.0953 -2591.0953 -0.34610943 -0.89770463 -0.74927725 0.60865358 -2591.0953 0 1084200 -2591.0953 -2591.0953 0.071693668 0.77421907 0.027581673 -0.58671974 -2591.0953 0 1084269 -2591.0953 -2591.0953 0.0047729536 0.060431431 -0.062704224 0.016591655 -2591.0953 0 Loop time of 2.65935 on 1 procs for 739 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 = -2591.01009882 -2591.09527687 -2591.09527687 Force two-norm initial, final = 20.0798 6.56298e-05 Force max component initial, final = 19.0726 4.20499e-05 Final line search alpha, max atom move = 1 4.20499e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8833 | 1.8833 | 1.8833 | 0.0 | 70.82 Neigh | 0.45045 | 0.45045 | 0.45045 | 0.0 | 16.94 Comm | 0.07334 | 0.07334 | 0.07334 | 0.0 | 2.76 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.03 Other | | 0.2512 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 206 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 : 1084269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084269 -2590.2195 -2590.2195 6960.9523 -1941.405 292.98782 22531.274 -2590.2195 0 1084300 -2590.271 -2590.271 -665.59398 -630.52962 -3085.7437 1719.4914 -2590.271 0 1084400 -2590.2743 -2590.2743 -69.768853 18.014164 -158.85448 -68.466242 -2590.2743 0 1084500 -2590.2743 -2590.2743 -17.192913 -10.294731 -29.201498 -12.082509 -2590.2743 0 1084600 -2590.2743 -2590.2743 2.6360072 2.6802875 2.6659505 2.5617836 -2590.2743 0 1084700 -2590.2743 -2590.2743 0.0061251837 0.85235901 -0.20256264 -0.63142083 -2590.2743 0 1084800 -2590.2743 -2590.2743 0.19000802 0.15070171 0.3977644 0.021557969 -2590.2743 0 1084900 -2590.2743 -2590.2743 0.11809626 0.06451717 0.19663632 0.09313529 -2590.2743 0 1085000 -2590.2743 -2590.2743 -0.014521941 0.010757235 -0.042910873 -0.011412185 -2590.2743 0 1085100 -2590.2743 -2590.2743 -0.00053695426 -0.0012490476 -0.00060391988 0.00024210472 -2590.2743 0 1085200 -2590.2743 -2590.2743 -1.4976662e-05 -2.6239689e-05 -1.5481531e-05 -3.2087658e-06 -2590.2743 0 1085254 -2590.2743 -2590.2743 -2.0739759e-06 -1.3489877e-06 -2.9444055e-05 2.4571115e-05 -2590.2743 0 Loop time of 3.50462 on 1 procs for 985 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 = -2590.21945306 -2590.27431218 -2590.27431218 Force two-norm initial, final = 15.9231 2.61049e-08 Force max component initial, final = 15.1103 1.97516e-08 Final line search alpha, max atom move = 1 1.97516e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7369 | 2.7369 | 2.7369 | 0.0 | 78.09 Neigh | 0.32848 | 0.32848 | 0.32848 | 0.0 | 9.37 Comm | 0.088202 | 0.088202 | 0.088202 | 0.0 | 2.52 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.021206 | 0.021206 | 0.021206 | 0.0 | 0.61 Other | | 0.3296 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 154 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 : 1085254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085254 -2589.6225 -2589.6225 5137.5748 -1710.7028 200.18564 16923.242 -2589.6225 0 1085300 -2589.6528 -2589.6528 -208.03006 -94.505828 -112.3469 -417.23746 -2589.6528 0 1085400 -2589.654 -2589.654 214.30151 7.40252 351.07982 284.42221 -2589.654 0 1085500 -2589.654 -2589.654 1.7777585 2.251388 -5.8883487 8.9702362 -2589.654 0 1085600 -2589.654 -2589.654 -3.2034865 7.0493815 -19.421365 2.7615236 -2589.654 0 1085700 -2589.654 -2589.654 2.4220019 1.4234888 3.6385775 2.2039393 -2589.654 0 1085715 -2589.654 -2589.654 -0.62474538 -0.086461408 -0.91995453 -0.86782021 -2589.654 0 Loop time of 1.30184 on 1 procs for 461 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 = -2589.6224649 -2589.65400949 -2589.65400949 Force two-norm initial, final = 11.9767 0.00119653 Force max component initial, final = 11.3528 0.000617268 Final line search alpha, max atom move = 1 0.000617268 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88672 | 0.88672 | 0.88672 | 0.0 | 68.11 Neigh | 0.22754 | 0.22754 | 0.22754 | 0.0 | 17.48 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 2.96 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.04 Other | | 0.1485 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 162 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 : 1085715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085715 -2589.21 -2589.21 3621.9968 -1153.0033 215.57738 11803.416 -2589.21 0 1085800 -2589.2252 -2589.2252 -373.46289 -926.05102 -141.05051 -53.287145 -2589.2252 0 1085900 -2589.2254 -2589.2254 -1.0413853 -7.1532949 -59.214797 63.243936 -2589.2254 0 1086000 -2589.2254 -2589.2254 -2.2341503 -2.3384624 -1.9023459 -2.4616426 -2589.2254 0 1086100 -2589.2254 -2589.2254 -1.5518259 -3.8003715 -1.5713848 0.71627859 -2589.2254 0 1086200 -2589.2254 -2589.2254 0.021183196 0.071229902 -0.034642844 0.02696253 -2589.2254 0 1086300 -2589.2254 -2589.2254 0.01023207 0.022819297 -0.010569308 0.01844622 -2589.2254 0 1086400 -2589.2254 -2589.2254 0.0022501612 0.0035084417 0.0046820171 -0.0014399752 -2589.2254 0 1086500 -2589.2254 -2589.2254 7.6778731e-07 5.712361e-06 -1.9186742e-06 -1.4903249e-06 -2589.2254 0 1086600 -2589.2254 -2589.2254 1.2286039e-07 4.648564e-07 2.7456806e-07 -3.7084328e-07 -2589.2254 0 1086630 -2589.2254 -2589.2254 5.6420774e-08 2.8192431e-08 6.2879848e-08 7.8190044e-08 -2589.2254 0 Loop time of 2.63628 on 1 procs for 915 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 = -2589.21003013 -2589.22537387 -2589.22537387 Force two-norm initial, final = 8.34087 9.39673e-11 Force max component initial, final = 7.92 5.24651e-11 Final line search alpha, max atom move = 1 5.24651e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0421 | 2.0421 | 2.0421 | 0.0 | 77.46 Neigh | 0.22747 | 0.22747 | 0.22747 | 0.0 | 8.63 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 4.16 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.04 Other | | 0.2559 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 1086630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086630 -2588.9766 -2588.9766 2118.1068 -513.44449 199.99142 6667.7733 -2588.9766 0 1086700 -2588.9814 -2588.9814 13.627231 -0.080690557 32.268998 8.6933862 -2588.9814 0 1086800 -2588.9815 -2588.9815 58.125643 51.598813 71.85268 50.925436 -2588.9815 0 1086900 -2588.9815 -2588.9815 1.862675 -1.4310172 1.6314969 5.3875453 -2588.9815 0 1087000 -2588.9815 -2588.9815 -0.25542068 -0.22845823 -0.30735474 -0.23044906 -2588.9815 0 1087100 -2588.9815 -2588.9815 -0.10339629 -0.28415133 -0.13593923 0.10990167 -2588.9815 0 1087200 -2588.9815 -2588.9815 -0.14665275 -0.095492856 -0.26356127 -0.080904127 -2588.9815 0 1087300 -2588.9815 -2588.9815 0.0030596111 0.061052314 0.011588106 -0.063461587 -2588.9815 0 1087358 -2588.9815 -2588.9815 0.31619468 0.51330314 -0.24971942 0.68500031 -2588.9815 0 Loop time of 1.96914 on 1 procs for 728 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 = -2588.97656601 -2588.98154741 -2588.98154741 Force two-norm initial, final = 4.70423 0.0006009 Force max component initial, final = 4.47476 0.000459709 Final line search alpha, max atom move = 1 0.000459709 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.585 | 1.585 | 1.585 | 0.0 | 80.49 Neigh | 0.1314 | 0.1314 | 0.1314 | 0.0 | 6.67 Comm | 0.093166 | 0.093166 | 0.093166 | 0.0 | 4.73 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.04 Other | | 0.1586 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087358 -2588.9206 -2588.9206 541.80614 -94.529467 24.862429 1695.0855 -2588.9206 0 1087400 -2588.9209 -2588.9209 75.33204 29.204114 43.88038 152.91163 -2588.9209 0 1087500 -2588.9209 -2588.9209 -7.8778058 -14.894711 -5.1035407 -3.6351655 -2588.9209 0 1087600 -2588.9209 -2588.9209 -0.066460809 -0.074558147 -0.10819656 -0.016627718 -2588.9209 0 1087643 -2588.9209 -2588.9209 -0.010243546 0.22378125 -0.16418745 -0.090324441 -2588.9209 0 Loop time of 1.05051 on 1 procs for 285 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 = -2588.92055599 -2588.92087617 -2588.92087617 Force two-norm initial, final = 1.19206 0.000202124 Force max component initial, final = 1.13769 0.000150199 Final line search alpha, max atom move = 1 0.000150199 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7418 | 0.7418 | 0.7418 | 0.0 | 70.61 Neigh | 0.1756 | 0.1756 | 0.1756 | 0.0 | 16.72 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.16 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.03 Other | | 0.11 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087643 -2589.0408 -2589.0408 -988.74292 253.45121 -22.64232 -3197.0376 -2589.0408 0 1087700 -2589.0419 -2589.0419 -306.59613 -39.803214 -391.96992 -488.01527 -2589.0419 0 1087800 -2589.042 -2589.042 -4.1548206 -3.9255191 -4.909445 -3.6294977 -2589.042 0 1087900 -2589.042 -2589.042 -0.7065404 0.02305231 -0.52979451 -1.612879 -2589.042 0 1088000 -2589.042 -2589.042 0.0023160391 0.046552372 -0.016742641 -0.022861614 -2589.042 0 1088086 -2589.042 -2589.042 0.020146504 0.0089695774 0.020834971 0.030634963 -2589.042 0 Loop time of 1.58801 on 1 procs for 443 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 = -2589.040797 -2589.04197904 -2589.04197904 Force two-norm initial, final = 2.25439 2.6424e-05 Force max component initial, final = 2.14581 2.05617e-05 Final line search alpha, max atom move = 1 2.05617e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 76.29 Neigh | 0.19402 | 0.19402 | 0.19402 | 0.0 | 12.22 Comm | 0.032761 | 0.032761 | 0.032761 | 0.0 | 2.06 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.03 Other | | 0.1491 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 1088086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088086 -2589.3375 -2589.3375 -2452.5629 778.70812 -210.67702 -7925.7197 -2589.3375 0 1088100 -2589.3436 -2589.3436 800.40089 2378.9093 545.45699 -523.16359 -2589.3436 0 1088200 -2589.3449 -2589.3449 -101.95777 -124.17694 -275.56991 93.873556 -2589.3449 0 1088300 -2589.345 -2589.345 10.47743 16.44813 4.6758115 10.308348 -2589.345 0 1088400 -2589.345 -2589.345 6.4569872 6.64183 9.8831252 2.8460064 -2589.345 0 1088500 -2589.345 -2589.345 -2.203569 -4.541263 -1.5838705 -0.48557342 -2589.345 0 1088592 -2589.345 -2589.345 0.14759571 0.30878633 0.024376637 0.10962416 -2589.345 0 Loop time of 1.37654 on 1 procs for 506 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 = -2589.33753712 -2589.34496121 -2589.34496121 Force two-norm initial, final = 5.60019 0.000265337 Force max component initial, final = 5.31938 0.000207217 Final line search alpha, max atom move = 1 0.000207217 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98821 | 0.98821 | 0.98821 | 0.0 | 71.79 Neigh | 0.20218 | 0.20218 | 0.20218 | 0.0 | 14.69 Comm | 0.052283 | 0.052283 | 0.052283 | 0.0 | 3.80 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.04 Other | | 0.1332 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 146 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 : 1088592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088592 -2589.8154 -2589.8154 -3868.8789 1087.6157 -169.91568 -12524.337 -2589.8154 0 1088600 -2589.8283 -2589.8283 -148.05253 -226.94001 697.70035 -914.91793 -2589.8283 0 1088700 -2589.8343 -2589.8343 606.84113 109.91198 844.42162 866.18978 -2589.8343 0 1088800 -2589.8344 -2589.8344 7.8131975 8.7646109 12.073371 2.60161 -2589.8344 0 1088900 -2589.8344 -2589.8344 3.2883138 1.8082429 4.4904312 3.5662674 -2589.8344 0 1088926 -2589.8344 -2589.8344 -0.46069505 -0.4169785 -0.92385812 -0.041248534 -2589.8344 0 Loop time of 0.901569 on 1 procs for 334 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 = -2589.81543934 -2589.83441458 -2589.83441458 Force two-norm initial, final = 8.8425 0.000893015 Force max component initial, final = 8.40478 0.000619873 Final line search alpha, max atom move = 1 0.000619873 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50178 | 0.50178 | 0.50178 | 0.0 | 55.66 Neigh | 0.26974 | 0.26974 | 0.26974 | 0.0 | 29.92 Comm | 0.040967 | 0.040967 | 0.040967 | 0.0 | 4.54 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.04 Other | | 0.08858 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 128 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 : 1088926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088926 -2590.4815 -2590.4815 -5343.238 1389.5506 -300.75292 -17118.512 -2590.4815 0 1089000 -2590.5168 -2590.5168 -279.08749 -392.59587 -969.11778 524.45119 -2590.5168 0 1089100 -2590.5176 -2590.5176 49.050608 106.41515 -189.56974 230.30641 -2590.5176 0 1089200 -2590.5176 -2590.5176 0.25262218 4.0526773 19.451252 -22.746063 -2590.5176 0 1089300 -2590.5176 -2590.5176 -0.48970355 -1.7233854 0.71076843 -0.4564937 -2590.5176 0 1089400 -2590.5176 -2590.5176 2.0823509 1.9500674 1.1960933 3.1008919 -2590.5176 0 1089500 -2590.5176 -2590.5176 -0.0068715136 -0.046217281 0.060422984 -0.034820243 -2590.5176 0 1089582 -2590.5176 -2590.5176 -0.0019574082 -0.0086351341 0.0030340311 -0.00027112175 -2590.5176 0 Loop time of 1.8524 on 1 procs for 656 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 = -2590.48153525 -2590.51761306 -2590.51761306 Force two-norm initial, final = 12.0815 1.28166e-05 Force max component initial, final = 11.4857 5.79212e-06 Final line search alpha, max atom move = 1 5.79212e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 68.40 Neigh | 0.3305 | 0.3305 | 0.3305 | 0.0 | 17.84 Comm | 0.076163 | 0.076163 | 0.076163 | 0.0 | 4.11 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.04 Other | | 0.1778 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 215 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 : 1089582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089582 -2591.3445 -2591.3445 -6721.742 1665.9207 -341.107 -21490.04 -2591.3445 0 1089600 -2591.3944 -2591.3944 173.10145 -277.58263 909.48903 -112.60205 -2591.3944 0 1089700 -2591.4029 -2591.4029 708.71472 574.97227 635.83221 915.33968 -2591.4029 0 1089800 -2591.4031 -2591.4031 9.1374448 31.847306 8.2992599 -12.734231 -2591.4031 0 1089900 -2591.4031 -2591.4031 6.097654 6.2276203 17.026389 -4.9610478 -2591.4031 0 1090000 -2591.4031 -2591.4031 -34.564883 -58.97391 17.145295 -61.866033 -2591.4031 0 1090100 -2591.4031 -2591.4031 1.4517394 -0.088114619 3.1580509 1.2852821 -2591.4031 0 1090200 -2591.4031 -2591.4031 0.00089845953 0.0015965993 0.00065187406 0.00044690522 -2591.4031 0 1090300 -2591.4031 -2591.4031 1.2103609e-06 5.5360008e-05 -5.6755319e-05 5.0263938e-06 -2591.4031 0 1090371 -2591.4031 -2591.4031 -7.8427249e-08 -2.890012e-08 -9.9842287e-08 -1.0653934e-07 -2591.4031 0 Loop time of 2.61701 on 1 procs for 789 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 = -2591.34451669 -2591.40309691 -2591.40309691 Force two-norm initial, final = 15.173 1.30756e-10 Force max component initial, final = 14.415 7.14639e-11 Final line search alpha, max atom move = 1 7.14639e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8848 | 1.8848 | 1.8848 | 0.0 | 72.02 Neigh | 0.42299 | 0.42299 | 0.42299 | 0.0 | 16.16 Comm | 0.090258 | 0.090258 | 0.090258 | 0.0 | 3.45 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.03 Other | | 0.2179 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 194 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 : 1090371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090371 -2592.4142 -2592.4142 -8161.7962 1759.1074 -420.68058 -25823.815 -2592.4142 0 1090400 -2592.4935 -2592.4935 382.31721 181.27324 898.04165 67.636747 -2592.4935 0 1090500 -2592.5004 -2592.5004 -138.94508 -481.01017 -196.56947 260.74438 -2592.5004 0 1090600 -2592.5005 -2592.5005 -21.557488 -29.830599 -6.0908518 -28.751012 -2592.5005 0 1090700 -2592.5005 -2592.5005 -7.356185 -5.8840631 -4.0574012 -12.127091 -2592.5005 0 1090800 -2592.5005 -2592.5005 -0.8712287 -0.94611197 -1.0451156 -0.62245857 -2592.5005 0 1090900 -2592.5005 -2592.5005 -0.048611043 0.040920642 -0.41294511 0.22619134 -2592.5005 0 1091000 -2592.5005 -2592.5005 -0.039882609 -0.11364074 -0.11244 0.10643291 -2592.5005 0 1091047 -2592.5005 -2592.5005 -0.0007269901 -0.0012889885 -0.0024214751 0.0015294933 -2592.5005 0 Loop time of 2.50725 on 1 procs for 676 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 = -2592.41416281 -2592.50048479 -2592.50048479 Force two-norm initial, final = 18.2299 5.11913e-06 Force max component initial, final = 17.3163 1.62317e-06 Final line search alpha, max atom move = 1 1.62317e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7588 | 1.7588 | 1.7588 | 0.0 | 70.15 Neigh | 0.33218 | 0.33218 | 0.33218 | 0.0 | 13.25 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 6.08 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.03 Other | | 0.2627 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 172 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 : 1091047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091047 -2593.6969 -2593.6969 -9636.8393 1625.8787 -424.35126 -30112.045 -2593.6969 0 1091100 -2593.8121 -2593.8121 -97.287887 551.12619 29.390782 -872.38063 -2593.8121 0 1091200 -2593.816 -2593.816 -85.566838 481.10608 -634.15462 -103.65197 -2593.816 0 1091300 -2593.8162 -2593.8162 -23.753746 116.64629 -234.02584 46.11831 -2593.8162 0 1091400 -2593.8162 -2593.8162 4.6158195 2.7334991 0.97772128 10.136238 -2593.8162 0 1091500 -2593.8162 -2593.8162 0.87095792 1.1531423 0.57037907 0.88935235 -2593.8162 0 1091600 -2593.8162 -2593.8162 -1.1118256 -1.422219 -1.0332813 -0.87997654 -2593.8162 0 1091700 -2593.8162 -2593.8162 0.249597 -0.036187713 0.2898088 0.49516993 -2593.8162 0 1091800 -2593.8162 -2593.8162 -0.10891089 0.12360619 -1.0264909 0.57615204 -2593.8162 0 1091900 -2593.8162 -2593.8162 -0.058708096 -0.034178157 -0.096137223 -0.045808907 -2593.8162 0 1092000 -2593.8162 -2593.8162 -0.00064026959 -0.00049958054 -0.00098411026 -0.00043711798 -2593.8162 0 1092100 -2593.8162 -2593.8162 -2.7619056e-05 -9.5696739e-06 -7.0824742e-05 -2.4627505e-06 -2593.8162 0 1092194 -2593.8162 -2593.8162 1.22563e-07 2.2471752e-08 8.1727966e-08 2.6348928e-07 -2593.8162 0 Loop time of 3.55376 on 1 procs for 1147 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 = -2593.69687205 -2593.81617981 -2593.81617981 Force two-norm initial, final = 21.2417 3.33423e-10 Force max component initial, final = 20.1839 1.76617e-10 Final line search alpha, max atom move = 1 1.76617e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5479 | 2.5479 | 2.5479 | 0.0 | 71.70 Neigh | 0.48327 | 0.48327 | 0.48327 | 0.0 | 13.60 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 3.75 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.04 Other | | 0.3877 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 184 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 : 1092194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092194 -2595.1955 -2595.1955 -10983.482 1260.3103 -291.77286 -33918.983 -2595.1955 0 1092200 -2595.2983 -2595.2983 -10072.619 -9421.5004 -14041.018 -6755.3399 -2595.2983 0 1092300 -2595.3507 -2595.3507 77.932031 185.11564 357.84024 -309.15978 -2595.3507 0 1092400 -2595.3511 -2595.3511 -33.099823 -49.40882 -44.358075 -5.5325746 -2595.3511 0 1092500 -2595.3511 -2595.3511 -22.232838 -11.206775 -37.824564 -17.667176 -2595.3511 0 1092600 -2595.3511 -2595.3511 2.1672516 4.6984602 3.2333256 -1.4300311 -2595.3511 0 1092700 -2595.3511 -2595.3511 0.48015637 1.740184 0.4978992 -0.79761405 -2595.3511 0 1092800 -2595.3511 -2595.3511 -0.47752581 -0.98860828 -0.65314516 0.20917599 -2595.3511 0 1092900 -2595.3511 -2595.3511 -0.49493788 -0.64805454 -0.49703484 -0.33972426 -2595.3511 0 1093000 -2595.3511 -2595.3511 0.0045972599 -0.0022432299 0.0036348176 0.012400192 -2595.3511 0 1093100 -2595.3511 -2595.3511 6.0908606e-06 0.00023883281 -0.00026691581 4.6355577e-05 -2595.3511 0 1093111 -2595.3511 -2595.3511 2.7809888e-06 -6.6409121e-06 -1.0636425e-06 1.6047521e-05 -2595.3511 0 Loop time of 2.70517 on 1 procs for 917 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 = -2595.1955089 -2595.3510981 -2595.3510981 Force two-norm initial, final = 23.9249 1.63086e-08 Force max component initial, final = 22.7253 1.07518e-08 Final line search alpha, max atom move = 1 1.07518e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0127 | 2.0127 | 2.0127 | 0.0 | 74.40 Neigh | 0.33927 | 0.33927 | 0.33927 | 0.0 | 12.54 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 3.73 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.04 Other | | 0.251 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 224 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 : 1093111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093111 -2596.9018 -2596.9018 -12154.172 885.44905 -170.41429 -37177.552 -2596.9018 0 1093200 -2597.0894 -2597.0894 1361.2594 2805.2887 -82.010404 1360.4998 -2597.0894 0 1093300 -2597.0919 -2597.0919 -17.395945 -24.784962 -14.037242 -13.365633 -2597.0919 0 1093400 -2597.0919 -2597.0919 -13.917665 15.592629 -35.320719 -22.024905 -2597.0919 0 1093500 -2597.092 -2597.092 0.10980226 -1.5703116 -7.8374856 9.737204 -2597.092 0 1093600 -2597.092 -2597.092 1.2929125 1.442954 -0.9389331 3.3747167 -2597.092 0 1093700 -2597.092 -2597.092 0.27203294 1.1036538 -0.063755852 -0.22379915 -2597.092 0 1093800 -2597.092 -2597.092 0.001894506 0.019619025 -0.0035269201 -0.010408587 -2597.092 0 1093825 -2597.092 -2597.092 0.00034092413 -0.0031699205 -9.7080554e-05 0.0042897735 -2597.092 0 Loop time of 1.75572 on 1 procs for 714 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 = -2596.90177174 -2597.09195629 -2597.09195629 Force two-norm initial, final = 26.2288 4.77872e-06 Force max component initial, final = 24.8955 2.87269e-06 Final line search alpha, max atom move = 1 2.87269e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 65.86 Neigh | 0.34641 | 0.34641 | 0.34641 | 0.0 | 19.73 Comm | 0.087948 | 0.087948 | 0.087948 | 0.0 | 5.01 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.05 Other | | 0.164 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 232 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 : 1093825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093825 -2598.778 -2598.778 -12914.045 76.799208 309.74104 -39128.676 -2598.778 0 1093900 -2598.9911 -2598.9911 -2438.6209 -1167.2998 -4789.2351 -1359.3277 -2598.9911 0 1094000 -2598.9941 -2598.9941 -34.851943 53.138142 -128.45535 -29.238622 -2598.9941 0 1094100 -2598.9942 -2598.9942 -8.1077758 -10.030491 -27.525407 13.23257 -2598.9942 0 1094200 -2598.9942 -2598.9942 2.3415975 5.4363715 2.67644 -1.088019 -2598.9942 0 1094300 -2598.9942 -2598.9942 0.64519605 1.530005 -0.54403039 0.94961357 -2598.9942 0 1094400 -2598.9942 -2598.9942 -0.0044754261 0.1235195 1.2747708 -1.4117166 -2598.9942 0 1094500 -2598.9942 -2598.9942 0.021231739 0.0015648587 -0.10577409 0.16790444 -2598.9942 0 1094600 -2598.9942 -2598.9942 0.00011842893 0.019112474 0.007799645 -0.026556832 -2598.9942 0 1094700 -2598.9942 -2598.9942 9.7749994e-05 2.1146951e-05 5.5517364e-05 0.00021658567 -2598.9942 0 1094718 -2598.9942 -2598.9942 -1.0332657e-05 1.2369867e-05 5.3294341e-05 -9.666218e-05 -2598.9942 0 Loop time of 2.2078 on 1 procs for 893 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 = -2598.77798926 -2598.99416265 -2598.99416265 Force two-norm initial, final = 27.6329 7.57892e-08 Force max component initial, final = 26.1873 6.46961e-08 Final line search alpha, max atom move = 1 6.46961e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6103 | 1.6103 | 1.6103 | 0.0 | 72.94 Neigh | 0.29184 | 0.29184 | 0.29184 | 0.0 | 13.22 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 4.57 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.2034 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 175 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 : 1094718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094718 -2600.7397 -2600.7397 -13363.353 -1294.7489 622.93236 -39418.243 -2600.7397 0 1094800 -2600.9598 -2600.9598 444.84009 360.17283 380.19627 594.15116 -2600.9598 0 1094900 -2600.963 -2600.963 21.607673 25.933666 29.848256 9.0410967 -2600.963 0 1095000 -2600.963 -2600.963 -54.145547 -92.083805 117.83536 -188.18819 -2600.963 0 1095100 -2600.963 -2600.963 -7.3380786 -14.620036 -10.784414 3.3902142 -2600.963 0 1095200 -2600.963 -2600.963 0.16993908 -1.3894932 -0.099467514 1.9987779 -2600.963 0 1095300 -2600.963 -2600.963 0.027622582 -0.073903689 -0.034134693 0.19090613 -2600.963 0 1095400 -2600.963 -2600.963 0.0046483891 0.013719047 -0.0016695347 0.0018956551 -2600.963 0 1095500 -2600.963 -2600.963 4.1628334e-06 6.2312125e-06 1.6597185e-06 4.5975693e-06 -2600.963 0 1095600 -2600.963 -2600.963 3.6294495e-07 1.0366936e-06 7.2526382e-07 -6.7312254e-07 -2600.963 0 1095670 -2600.963 -2600.963 4.8565694e-08 -4.7061977e-08 5.0999619e-08 1.4175944e-07 -2600.963 0 Loop time of 2.49924 on 1 procs for 952 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 = -2600.73970526 -2600.96303999 -2600.96303999 Force two-norm initial, final = 27.8791 1.21195e-10 Force max component initial, final = 26.366 9.48271e-11 Final line search alpha, max atom move = 1 9.48271e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8526 | 1.8526 | 1.8526 | 0.0 | 74.13 Neigh | 0.2789 | 0.2789 | 0.2789 | 0.0 | 11.16 Comm | 0.095376 | 0.095376 | 0.095376 | 0.0 | 3.82 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.05 Other | | 0.271 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 203 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 : 1095670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095670 -2602.6426 -2602.6426 -12867.393 -3037.0581 1403.5123 -36968.633 -2602.6426 0 1095700 -2602.8242 -2602.8242 -1939.2805 -3727.5124 2441.3811 -4531.7102 -2602.8242 0 1095800 -2602.8405 -2602.8405 113.2796 242.39217 56.324861 41.12177 -2602.8405 0 1095900 -2602.8406 -2602.8406 -41.962859 -42.190504 64.815803 -148.51388 -2602.8406 0 1096000 -2602.8406 -2602.8406 22.954136 -80.387859 58.278572 90.971696 -2602.8406 0 1096100 -2602.8406 -2602.8406 3.1098648 3.7170612 3.9987364 1.6137966 -2602.8406 0 1096200 -2602.8406 -2602.8406 1.1490268 1.7247413 0.83566393 0.88667531 -2602.8406 0 1096231 -2602.8406 -2602.8406 -0.21872757 0.19931257 -0.40584835 -0.44964693 -2602.8406 0 Loop time of 2.3543 on 1 procs for 561 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 = -2602.64260001 -2602.84060746 -2602.84060746 Force two-norm initial, final = 26.2463 0.00043917 Force max component initial, final = 24.7134 0.000300616 Final line search alpha, max atom move = 1 0.000300616 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6823 | 1.6823 | 1.6823 | 0.0 | 71.46 Neigh | 0.43673 | 0.43673 | 0.43673 | 0.0 | 18.55 Comm | 0.083277 | 0.083277 | 0.083277 | 0.0 | 3.54 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.03 Other | | 0.151 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 219 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 : 1096231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096231 -2604.2675 -2604.2675 -10732.501 -4724.7115 2883.7433 -30356.535 -2604.2675 0 1096300 -2604.3982 -2604.3982 -1134.8595 -1304.7175 -314.68659 -1785.1744 -2604.3982 0 1096400 -2604.4012 -2604.4012 -165.32498 -34.010074 -53.348344 -408.61651 -2604.4012 0 1096500 -2604.4013 -2604.4013 33.436938 171.47905 -99.745279 28.577043 -2604.4013 0 1096600 -2604.4013 -2604.4013 11.036214 -0.21072778 -4.5851736 37.904542 -2604.4013 0 1096700 -2604.4013 -2604.4013 1.5383441 0.98799886 2.6490829 0.97795046 -2604.4013 0 1096773 -2604.4013 -2604.4013 -0.25626974 -0.76623621 0.14957756 -0.15215056 -2604.4013 0 Loop time of 1.46874 on 1 procs for 542 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.26750719 -2604.40134848 -2604.40134848 Force two-norm initial, final = 21.8237 0.000594714 Force max component initial, final = 20.2827 0.00051173 Final line search alpha, max atom move = 1 0.00051173 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99479 | 0.99479 | 0.99479 | 0.0 | 67.73 Neigh | 0.25727 | 0.25727 | 0.25727 | 0.0 | 17.52 Comm | 0.068551 | 0.068551 | 0.068551 | 0.0 | 4.67 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.1473 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 199 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 : 1096773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096773 -2605.3508 -2605.3508 -7110.0119 -6335.9691 4673.8673 -19667.934 -2605.3508 0 1096800 -2605.4007 -2605.4007 372.95276 1132.8914 -593.17687 579.14374 -2605.4007 0 1096900 -2605.4063 -2605.4063 55.865602 -57.295565 31.304135 193.58823 -2605.4063 0 1097000 -2605.4064 -2605.4064 87.358969 -0.53353207 96.624658 165.98578 -2605.4064 0 1097100 -2605.4064 -2605.4064 0.098948618 -30.389941 7.9136735 22.773114 -2605.4064 0 1097200 -2605.4064 -2605.4064 2.3752524 3.1704182 4.8250185 -0.86967952 -2605.4064 0 1097300 -2605.4064 -2605.4064 -1.0072451 0.41268044 -4.5527823 1.1183666 -2605.4064 0 1097400 -2605.4064 -2605.4064 0.60723635 0.26271825 0.3870375 1.1719533 -2605.4064 0 1097500 -2605.4064 -2605.4064 -0.21728345 -0.32829343 -0.14752774 -0.17602918 -2605.4064 0 1097543 -2605.4064 -2605.4064 0.065350533 -0.014283417 0.23543116 -0.025096143 -2605.4064 0 Loop time of 2.81496 on 1 procs for 770 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 = -2605.35078671 -2605.40638798 -2605.40638798 Force two-norm initial, final = 14.9086 0.000210714 Force max component initial, final = 13.1357 0.000157179 Final line search alpha, max atom move = 1 0.000157179 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9024 | 1.9024 | 1.9024 | 0.0 | 67.58 Neigh | 0.52561 | 0.52561 | 0.52561 | 0.0 | 18.67 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 5.12 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.03 Other | | 0.2418 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 226 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 : 1097543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097543 -2605.7148 -2605.7148 -2374.3491 -7609.5069 6609.7928 -6123.3331 -2605.7148 0 1097600 -2605.7206 -2605.7206 -401.26558 172.823 -659.96595 -716.6538 -2605.7206 0 1097700 -2605.7208 -2605.7208 -16.01801 -9.5119218 -17.551701 -20.990407 -2605.7208 0 1097800 -2605.7208 -2605.7208 7.6429452 -14.561516 7.2773375 30.213015 -2605.7208 0 1097900 -2605.7208 -2605.7208 -0.021375029 0.0010194819 -0.037249111 -0.027895458 -2605.7208 0 1098000 -2605.7208 -2605.7208 0.00028321302 0.00046071833 -0.00048143802 0.00087035877 -2605.7208 0 1098100 -2605.7208 -2605.7208 -3.0612333e-07 1.5859067e-05 1.650187e-05 -3.3279307e-05 -2605.7208 0 1098196 -2605.7208 -2605.7208 -2.6730347e-07 -1.3130519e-07 -2.8979611e-07 -3.8080912e-07 -2605.7208 0 Loop time of 1.35692 on 1 procs for 653 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 = -2605.71481278 -2605.72076762 -2605.72076762 Force two-norm initial, final = 8.01198 4.46797e-10 Force max component initial, final = 5.08089 2.54271e-10 Final line search alpha, max atom move = 1 2.54271e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 75.49 Neigh | 0.13445 | 0.13445 | 0.13445 | 0.0 | 9.91 Comm | 0.074052 | 0.074052 | 0.074052 | 0.0 | 5.46 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.1232 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098196 -2605.3828 -2605.3828 2293.974 -8065.8284 7964.7069 6983.0433 -2605.3828 0 1098200 -2605.3858 -2605.3858 -8111.0142 -13929.148 -4346.9358 -6056.9588 -2605.3858 0 1098300 -2605.3904 -2605.3904 -65.023858 213.80518 -404.59488 -4.2818742 -2605.3904 0 1098400 -2605.3905 -2605.3905 -0.85397295 -2.1819184 -2.4304297 2.0504293 -2605.3905 0 1098500 -2605.3905 -2605.3905 0.358005 -0.63969265 -0.050728735 1.7644364 -2605.3905 0 1098600 -2605.3905 -2605.3905 0.15536868 0.17052835 0.077289943 0.21828776 -2605.3905 0 1098662 -2605.3905 -2605.3905 0.013066099 -0.005524986 0.030427401 0.014295881 -2605.3905 0 Loop time of 0.997595 on 1 procs for 466 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 = -2605.38275189 -2605.39053455 -2605.39053455 Force two-norm initial, final = 9.05582 2.30174e-05 Force max component initial, final = 5.38513 2.03126e-05 Final line search alpha, max atom move = 1 2.03126e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67857 | 0.67857 | 0.67857 | 0.0 | 68.02 Neigh | 0.19383 | 0.19383 | 0.19383 | 0.0 | 19.43 Comm | 0.039448 | 0.039448 | 0.039448 | 0.0 | 3.95 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.08504 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 144 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 : 1098662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098662 -2604.5647 -2604.5647 6008.2824 -7646.3206 8470.4394 17200.728 -2604.5647 0 1098700 -2604.6005 -2604.6005 -268.75708 -177.97914 -152.77175 -475.52034 -2604.6005 0 1098800 -2604.6028 -2604.6028 -338.33646 -304.05235 -304.20247 -406.75455 -2604.6028 0 1098900 -2604.6028 -2604.6028 61.302137 48.785749 54.634476 80.486185 -2604.6028 0 1099000 -2604.6028 -2604.6028 0.97176332 7.1443592 -0.14889091 -4.0801783 -2604.6028 0 1099100 -2604.6028 -2604.6028 -1.101598 -0.87381791 -0.79757826 -1.6333977 -2604.6028 0 1099200 -2604.6028 -2604.6028 1.9457352 1.5964198 1.4432699 2.7975159 -2604.6028 0 1099300 -2604.6028 -2604.6028 0.16323541 0.11473194 0.03393848 0.34103581 -2604.6028 0 1099400 -2604.6028 -2604.6028 -0.0027823518 0.01921536 0.0032192256 -0.030781641 -2604.6028 0 1099500 -2604.6028 -2604.6028 0.0019345397 -0.0052340328 0.0065966124 0.0044410396 -2604.6028 0 1099527 -2604.6028 -2604.6028 0.00020959302 0.00022860815 0.00041527329 -1.5102389e-05 -2604.6028 0 Loop time of 1.81938 on 1 procs for 865 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 = -2604.56465216 -2604.60284842 -2604.60284842 Force two-norm initial, final = 14.3892 6.69572e-07 Force max component initial, final = 11.4849 2.77288e-07 Final line search alpha, max atom move = 1 2.77288e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 75.17 Neigh | 0.20004 | 0.20004 | 0.20004 | 0.0 | 10.99 Comm | 0.068387 | 0.068387 | 0.068387 | 0.0 | 3.76 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.1819 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 176 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 : 1099527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099527 -2603.5248 -2603.5248 8074.0864 -6765.9987 8135.7224 22852.535 -2603.5248 0 1099600 -2603.5863 -2603.5863 -116.502 -29.314907 48.8701 -369.0612 -2603.5863 0 1099700 -2603.5879 -2603.5879 -13.024157 12.826059 -39.309611 -12.588918 -2603.5879 0 1099800 -2603.5879 -2603.5879 5.3143192 -31.648154 20.510976 27.080135 -2603.5879 0 1099900 -2603.5879 -2603.5879 6.2701914 1.5441976 13.281802 3.9845751 -2603.5879 0 1100000 -2603.5879 -2603.5879 -0.58111176 -1.4892483 -1.7646538 1.5105668 -2603.5879 0 1100100 -2603.5879 -2603.5879 2.1677542 3.1454114 0.44328953 2.9145616 -2603.5879 0 1100200 -2603.5879 -2603.5879 -0.26025049 0.20525798 -0.51987987 -0.4661296 -2603.5879 0 1100300 -2603.5879 -2603.5879 0.17229042 0.0812238 0.15382621 0.28182126 -2603.5879 0 1100392 -2603.5879 -2603.5879 0.0033780358 0.0053571247 0.0039018814 0.00087510138 -2603.5879 0 Loop time of 2.42835 on 1 procs for 865 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 = -2603.52477486 -2603.58792611 -2603.58792611 Force two-norm initial, final = 17.6616 7.00164e-06 Force max component initial, final = 15.2616 3.57924e-06 Final line search alpha, max atom move = 1 3.57924e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8619 | 1.8619 | 1.8619 | 0.0 | 76.67 Neigh | 0.18794 | 0.18794 | 0.18794 | 0.0 | 7.74 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 4.34 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.04 Other | | 0.2717 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 154 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 : 1100392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100392 -2602.4641 -2602.4641 8478.248 -5785.791 7345.3192 23875.216 -2602.4641 0 1100400 -2602.512 -2602.512 4097.2366 7269.7068 895.39491 4126.6082 -2602.512 0 1100500 -2602.5323 -2602.5323 -640.96533 -937.17899 -536.80535 -448.91164 -2602.5323 0 1100600 -2602.5326 -2602.5326 -128.90229 -30.443484 -247.66138 -108.602 -2602.5326 0 1100700 -2602.5326 -2602.5326 6.3774508 6.3772901 6.6477999 6.1072624 -2602.5326 0 1100800 -2602.5326 -2602.5326 6.3221719 6.3827623 9.1683152 3.4154381 -2602.5326 0 1100900 -2602.5326 -2602.5326 0.96141849 0.87687194 5.0586878 -3.0513043 -2602.5326 0 1101000 -2602.5326 -2602.5326 -0.073930044 -0.55578962 0.27143253 0.062566964 -2602.5326 0 1101100 -2602.5326 -2602.5326 -0.00033389776 -0.023101464 -0.013252594 0.035352365 -2602.5326 0 1101200 -2602.5326 -2602.5326 5.7749688e-05 3.3390482e-05 5.5131423e-05 8.472716e-05 -2602.5326 0 1101300 -2602.5326 -2602.5326 1.8929319e-07 4.1947425e-07 1.1745782e-07 3.0947502e-08 -2602.5326 0 1101314 -2602.5326 -2602.5326 -1.6061173e-07 -3.0412637e-07 -1.3088813e-07 -4.6820687e-08 -2602.5326 0 Loop time of 2.92351 on 1 procs for 922 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 = -2602.46411287 -2602.5326337 -2602.5326337 Force two-norm initial, final = 18.0311 2.26723e-10 Force max component initial, final = 15.9488 2.03245e-10 Final line search alpha, max atom move = 1 2.03245e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1594 | 2.1594 | 2.1594 | 0.0 | 73.86 Neigh | 0.32429 | 0.32429 | 0.32429 | 0.0 | 11.09 Comm | 0.13568 | 0.13568 | 0.13568 | 0.0 | 4.64 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.04 Other | | 0.3027 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 160 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 : 1101314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101314 -2601.5027 -2601.5027 7801.3678 -4796.007 6167.4775 22032.633 -2601.5027 0 1101400 -2601.5593 -2601.5593 -398.68007 -1484.6372 247.46534 41.131601 -2601.5593 0 1101500 -2601.5607 -2601.5607 -13.947066 -91.467341 -16.65704 66.283183 -2601.5607 0 1101600 -2601.5607 -2601.5607 -33.628611 -34.153307 -9.9289826 -56.803542 -2601.5607 0 1101700 -2601.5607 -2601.5607 7.6151094 14.732216 13.598836 -5.4857239 -2601.5607 0 1101800 -2601.5607 -2601.5607 3.0849047 -1.8052585 9.4239711 1.6360015 -2601.5607 0 1101900 -2601.5607 -2601.5607 -3.4394562 -4.7705848 4.2982727 -9.8460565 -2601.5607 0 1102000 -2601.5607 -2601.5607 -0.17891337 -0.32117175 -0.086696971 -0.1288714 -2601.5607 0 1102100 -2601.5607 -2601.5607 3.1998917e-05 -7.3278609e-06 -0.00053282054 0.00063614515 -2601.5607 0 1102200 -2601.5607 -2601.5607 4.9517927e-07 1.4293667e-06 1.1862545e-06 -1.1300833e-06 -2601.5607 0 1102241 -2601.5607 -2601.5607 4.7495994e-08 -4.4330698e-08 9.0994228e-08 9.5824453e-08 -2601.5607 0 Loop time of 3.30568 on 1 procs for 927 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 = -2601.50267573 -2601.56068957 -2601.56068957 Force two-norm initial, final = 16.4579 2.07786e-10 Force max component initial, final = 14.7222 6.40271e-11 Final line search alpha, max atom move = 1 6.40271e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.381 | 2.381 | 2.381 | 0.0 | 72.03 Neigh | 0.49177 | 0.49177 | 0.49177 | 0.0 | 14.88 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 4.16 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.03 Other | | 0.2941 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 186 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 : 1102241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102241 -2600.7022 -2600.7022 6537.3715 -3800.0167 4849.0709 18563.06 -2600.7022 0 1102300 -2600.7424 -2600.7424 -160.74207 59.802104 -148.4489 -393.5794 -2600.7424 0 1102400 -2600.7434 -2600.7434 -135.75917 -58.393746 -289.51497 -59.368787 -2600.7434 0 1102500 -2600.7434 -2600.7434 -9.7979739 3.5782788 -16.296971 -16.675229 -2600.7434 0 1102600 -2600.7434 -2600.7434 -11.629449 8.5090004 -20.358742 -23.038606 -2600.7434 0 1102700 -2600.7434 -2600.7434 0.047667677 0.020961043 -0.92812849 1.0501705 -2600.7434 0 1102721 -2600.7434 -2600.7434 1.2680693 1.4594571 0.59218222 1.7525685 -2600.7434 0 Loop time of 2.15075 on 1 procs for 480 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 = -2600.70218179 -2600.74340076 -2600.74340076 Force two-norm initial, final = 13.7722 0.00198364 Force max component initial, final = 12.4071 0.00117135 Final line search alpha, max atom move = 1 0.00117135 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 67.89 Neigh | 0.40169 | 0.40169 | 0.40169 | 0.0 | 18.68 Comm | 0.054937 | 0.054937 | 0.054937 | 0.0 | 2.55 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.03 Other | | 0.2332 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 158 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 : 1102721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102721 -2600.0979 -2600.0979 5090.9682 -2553.3941 3622.5609 14203.738 -2600.0979 0 1102800 -2600.1216 -2600.1216 -114.20841 -152.24856 -116.94615 -73.430529 -2600.1216 0 1102900 -2600.122 -2600.122 43.46548 25.401152 73.463687 31.531602 -2600.122 0 1103000 -2600.122 -2600.122 0.0084109287 -0.037013296 -1.7116914 1.7739375 -2600.122 0 1103100 -2600.122 -2600.122 -3.6208235 -2.1589722 -5.2353882 -3.4681101 -2600.122 0 1103200 -2600.122 -2600.122 1.06002 1.4624613 0.62470818 1.0928906 -2600.122 0 1103278 -2600.122 -2600.122 0.20136785 0.30421302 0.16864832 0.13124219 -2600.122 0 Loop time of 2.27684 on 1 procs for 557 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 = -2600.09787888 -2600.12198574 -2600.12198574 Force two-norm initial, final = 10.475 0.000376873 Force max component initial, final = 9.49569 0.000203422 Final line search alpha, max atom move = 1 0.000203422 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5272 | 1.5272 | 1.5272 | 0.0 | 67.07 Neigh | 0.37358 | 0.37358 | 0.37358 | 0.0 | 16.41 Comm | 0.12509 | 0.12509 | 0.12509 | 0.0 | 5.49 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.03 Other | | 0.2502 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 155 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 : 1103278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103278 -2599.704 -2599.704 3145.2154 -1957.1602 2208.7592 9184.0471 -2599.704 0 1103300 -2599.7129 -2599.7129 -348.01158 411.82937 -3024.7311 1568.867 -2599.7129 0 1103400 -2599.7143 -2599.7143 -25.667204 64.197789 -52.242878 -88.956525 -2599.7143 0 1103500 -2599.7143 -2599.7143 2.9116352 1.2414998 5.9789006 1.5145051 -2599.7143 0 1103600 -2599.7143 -2599.7143 2.8252688 -0.51524627 -6.0753062 15.066359 -2599.7143 0 1103700 -2599.7143 -2599.7143 -0.039391637 -0.099440969 -0.024029843 0.0052959002 -2599.7143 0 1103800 -2599.7143 -2599.7143 0.002358519 0.0064985962 0.000507978 6.8982964e-05 -2599.7143 0 1103801 -2599.7143 -2599.7143 -0.029066221 -0.026985412 -0.029116181 -0.031097069 -2599.7143 0 Loop time of 1.92829 on 1 procs for 523 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 = -2599.70401793 -2599.7143104 -2599.7143104 Force two-norm initial, final = 6.79274 3.49538e-05 Force max component initial, final = 6.14098 2.0793e-05 Final line search alpha, max atom move = 1 2.0793e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 74.82 Neigh | 0.30871 | 0.30871 | 0.30871 | 0.0 | 16.01 Comm | 0.039301 | 0.039301 | 0.039301 | 0.0 | 2.04 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.03 Other | | 0.1368 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 136 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 : 1103801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103801 -2599.528 -2599.528 1494.8209 -733.94954 1006.6021 4211.8101 -2599.528 0 1103900 -2599.5302 -2599.5302 -7.159401 -202.99405 -8.8972124 190.41306 -2599.5302 0 1104000 -2599.5302 -2599.5302 -0.68182966 2.2304472 -1.0306854 -3.2452509 -2599.5302 0 1104100 -2599.5302 -2599.5302 1.5001181 6.023823 -1.2081427 -0.31532609 -2599.5302 0 1104200 -2599.5302 -2599.5302 -0.010617994 0.0039074188 0.0035081114 -0.039269513 -2599.5302 0 1104300 -2599.5302 -2599.5302 -0.045820652 -0.027784273 -0.077146359 -0.032531323 -2599.5302 0 1104400 -2599.5302 -2599.5302 -0.00016797255 -0.0005083889 -0.0012701526 0.0012746239 -2599.5302 0 1104471 -2599.5302 -2599.5302 1.456641e-06 1.344428e-05 -2.0162122e-08 -9.0541946e-06 -2599.5302 0 Loop time of 2.52797 on 1 procs for 670 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 = -2599.52801004 -2599.53018115 -2599.53018115 Force two-norm initial, final = 3.09211 2.58977e-08 Force max component initial, final = 2.81659 8.99126e-09 Final line search alpha, max atom move = 1 8.99126e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9814 | 1.9814 | 1.9814 | 0.0 | 78.38 Neigh | 0.24953 | 0.24953 | 0.24953 | 0.0 | 9.87 Comm | 0.13602 | 0.13602 | 0.13602 | 0.0 | 5.38 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.1602 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104471 -2599.5702 -2599.5702 -297.06027 158.05114 -195.58451 -853.64743 -2599.5702 0 1104500 -2599.5703 -2599.5703 -101.34012 -234.35208 -45.654708 -24.013587 -2599.5703 0 1104600 -2599.5703 -2599.5703 1.3899764 -17.828795 8.7945411 13.204183 -2599.5703 0 1104700 -2599.5703 -2599.5703 1.8139574 -2.4131707 5.2872797 2.5677632 -2599.5703 0 1104800 -2599.5703 -2599.5703 0.019225703 -0.13352367 0.1631836 0.028017176 -2599.5703 0 1104900 -2599.5703 -2599.5703 0.00048039272 0.0028943251 -0.0019156487 0.0004625017 -2599.5703 0 1105000 -2599.5703 -2599.5703 1.5266805e-05 9.2902144e-06 1.7868298e-05 1.8641904e-05 -2599.5703 0 1105079 -2599.5703 -2599.5703 1.6340628e-07 1.6901503e-07 1.6273222e-07 1.584716e-07 -2599.5703 0 Loop time of 2.17735 on 1 procs for 608 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 = -2599.57017291 -2599.57026101 -2599.57026101 Force two-norm initial, final = 0.625171 2.54499e-10 Force max component initial, final = 0.570897 1.13031e-10 Final line search alpha, max atom move = 1 1.13031e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5474 | 1.5474 | 1.5474 | 0.0 | 71.07 Neigh | 0.25452 | 0.25452 | 0.25452 | 0.0 | 11.69 Comm | 0.084149 | 0.084149 | 0.084149 | 0.0 | 3.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.03 Other | | 0.2905 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105079 -2599.8318 -2599.8318 -2013.5599 1104.4893 -1307.4314 -5837.7376 -2599.8318 0 1105100 -2599.8355 -2599.8355 -999.77732 -2363.933 -622.86725 -12.531768 -2599.8355 0 1105200 -2599.836 -2599.836 -149.7307 -99.348465 -178.12374 -171.71989 -2599.836 0 1105300 -2599.836 -2599.836 -11.771119 9.909393 -15.493379 -29.729372 -2599.836 0 1105400 -2599.836 -2599.836 -1.8923487 -2.458601 -1.5999624 -1.6184828 -2599.836 0 1105500 -2599.836 -2599.836 -0.77682893 -1.5216708 -0.052598671 -0.75621734 -2599.836 0 1105600 -2599.836 -2599.836 -0.065134665 0.089227897 -0.13275229 -0.1518796 -2599.836 0 1105655 -2599.836 -2599.836 0.059314837 0.064834415 0.072254173 0.040855923 -2599.836 0 Loop time of 1.91063 on 1 procs for 576 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 = -2599.83175688 -2599.83595645 -2599.83595645 Force two-norm initial, final = 4.27549 0.000100694 Force max component initial, final = 3.90408 4.83177e-05 Final line search alpha, max atom move = 1 4.83177e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 71.30 Neigh | 0.30242 | 0.30242 | 0.30242 | 0.0 | 15.83 Comm | 0.057538 | 0.057538 | 0.057538 | 0.0 | 3.01 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.03 Other | | 0.1875 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 130 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 : 1105655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105655 -2600.3098 -2600.3098 -3613.2444 2085.1768 -2546.1896 -10378.72 -2600.3098 0 1105700 -2600.3231 -2600.3231 -75.976505 -345.95695 344.83137 -226.80394 -2600.3231 0 1105800 -2600.3237 -2600.3237 9.9325137 4.1479617 11.97052 13.679059 -2600.3237 0 1105900 -2600.3237 -2600.3237 1.1267382 5.1878784 2.8006098 -4.6082735 -2600.3237 0 1106000 -2600.3237 -2600.3237 2.7814109 -28.288205 17.394747 19.23769 -2600.3237 0 1106100 -2600.3237 -2600.3237 0.2650262 2.9493464 -0.56361369 -1.5906541 -2600.3237 0 1106200 -2600.3237 -2600.3237 -0.046480555 -0.21605686 0.042544988 0.034070213 -2600.3237 0 1106300 -2600.3237 -2600.3237 0.0024687364 0.0011239167 0.0038601416 0.0024221508 -2600.3237 0 1106400 -2600.3237 -2600.3237 1.7518006e-07 -8.8572295e-07 1.4848545e-06 -7.3591396e-08 -2600.3237 0 1106483 -2600.3237 -2600.3237 6.6248048e-08 4.5882252e-08 6.1901251e-10 1.5224288e-07 -2600.3237 0 Loop time of 2.84618 on 1 procs for 828 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 = -2600.30978783 -2600.32366441 -2600.32366441 Force two-norm initial, final = 7.66063 1.54565e-10 Force max component initial, final = 6.94039 1.01808e-10 Final line search alpha, max atom move = 1 1.01808e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0147 | 2.0147 | 2.0147 | 0.0 | 70.79 Neigh | 0.3558 | 0.3558 | 0.3558 | 0.0 | 12.50 Comm | 0.1098 | 0.1098 | 0.1098 | 0.0 | 3.86 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.03 Other | | 0.3648 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106483 -2600.9921 -2600.9921 -5127.2962 2844.8965 -3638.0891 -14588.696 -2600.9921 0 1106500 -2601.0162 -2601.0162 1220.6224 1679.2048 -437.86485 2420.5272 -2601.0162 0 1106600 -2601.0201 -2601.0201 -154.46674 -267.06953 -127.55893 -68.771753 -2601.0201 0 1106700 -2601.0201 -2601.0201 10.35506 -10.66935 22.468497 19.266032 -2601.0201 0 1106800 -2601.0201 -2601.0201 -8.6005426 -14.179517 -14.697151 3.0750402 -2601.0201 0 1106900 -2601.0201 -2601.0201 -1.7967072 -0.31679117 2.5435239 -7.6168543 -2601.0201 0 1107000 -2601.0201 -2601.0201 0.25680273 1.5489216 -1.1964239 0.4179106 -2601.0201 0 1107100 -2601.0201 -2601.0201 0.24985279 -0.2294808 0.50344633 0.47559283 -2601.0201 0 1107200 -2601.0201 -2601.0201 3.2777692 4.0951517 3.621482 2.116674 -2601.0201 0 1107300 -2601.0201 -2601.0201 -0.27080414 -0.26779566 -0.35710975 -0.18750699 -2601.0201 0 1107400 -2601.0201 -2601.0201 -0.00067349015 -0.00083316456 -0.00043087519 -0.0007564307 -2601.0201 0 1107500 -2601.0201 -2601.0201 -0.00011508546 -0.00034854846 -0.00038594372 0.00038923579 -2601.0201 0 1107529 -2601.0201 -2601.0201 9.0586974e-07 2.7974651e-06 -1.4188982e-06 1.3390424e-06 -2601.0201 0 Loop time of 3.91076 on 1 procs for 1046 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.99207332 -2601.02008507 -2601.02008507 Force two-norm initial, final = 10.7702 1.61818e-08 Force max component initial, final = 9.7543 2.74606e-09 Final line search alpha, max atom move = 1 2.74606e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8396 | 2.8396 | 2.8396 | 0.0 | 72.61 Neigh | 0.49299 | 0.49299 | 0.49299 | 0.0 | 12.61 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 3.21 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.03 Other | | 0.4514 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 178 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 : 1107529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107529 -2601.8556 -2601.8556 -6374.3201 3736.8982 -4746.002 -18113.856 -2601.8556 0 1107600 -2601.8994 -2601.8994 90.345237 -120.10571 208.85364 182.28778 -2601.8994 0 1107700 -2601.8999 -2601.8999 -3.4675723 -12.352488 38.886465 -36.936694 -2601.8999 0 1107800 -2601.8999 -2601.8999 -5.5981404 -10.045508 23.729339 -30.478252 -2601.8999 0 1107900 -2601.8999 -2601.8999 -14.667138 0.96358836 -17.129812 -27.83519 -2601.8999 0 1108000 -2601.8999 -2601.8999 0.29521331 -2.1787794 0.068162069 2.9962573 -2601.8999 0 1108100 -2601.8999 -2601.8999 -0.079846426 -0.066676856 0.083270351 -0.25613277 -2601.8999 0 1108200 -2601.8999 -2601.8999 0.012589045 0.056835179 0.0088392593 -0.027907304 -2601.8999 0 1108300 -2601.8999 -2601.8999 1.4446822e-05 -2.0323949e-05 -1.6933527e-06 6.5357769e-05 -2601.8999 0 1108359 -2601.8999 -2601.8999 4.2005838e-06 4.2413147e-06 4.2008545e-06 4.1595822e-06 -2601.8999 0 Loop time of 2.85314 on 1 procs for 830 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 = -2601.85562072 -2601.89987995 -2601.89987995 Force two-norm initial, final = 13.4384 7.12037e-09 Force max component initial, final = 12.1089 2.83435e-09 Final line search alpha, max atom move = 1 2.83435e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1236 | 2.1236 | 2.1236 | 0.0 | 74.43 Neigh | 0.4262 | 0.4262 | 0.4262 | 0.0 | 14.94 Comm | 0.087949 | 0.087949 | 0.087949 | 0.0 | 3.08 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.03 Other | | 0.2143 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62747 ave 62747 max 62747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62747 Ave neighs/atom = 540.922 Neighbor list builds = 182 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 : 1108359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108359 -2602.8579 -2602.8579 -7274.6469 4560.8945 -5825.4437 -20559.392 -2602.8579 0 1108400 -2602.9135 -2602.9135 30.381988 381.62571 -201.21807 -89.261673 -2602.9135 0 1108500 -2602.9162 -2602.9162 -28.250701 -4.736503 45.459094 -125.47469 -2602.9162 0 1108600 -2602.9162 -2602.9162 -4.6776591 -30.970682 -2.0396036 18.977308 -2602.9162 0 1108700 -2602.9162 -2602.9162 22.329912 2.3652354 31.078455 33.546044 -2602.9162 0 1108800 -2602.9162 -2602.9162 -1.6434851 3.251913 -0.92419261 -7.2581756 -2602.9162 0 1108900 -2602.9162 -2602.9162 0.071198634 -0.40358748 0.08168655 0.53549683 -2602.9162 0 1109000 -2602.9162 -2602.9162 -0.012247242 -0.010019056 -0.013206459 -0.013516212 -2602.9162 0 1109100 -2602.9162 -2602.9162 -0.00044046084 -0.00043553363 -0.00042942443 -0.00045642446 -2602.9162 0 1109107 -2602.9162 -2602.9162 6.825742e-05 0.00029343507 2.3737666e-05 -0.00011240048 -2602.9162 0 Loop time of 2.56306 on 1 procs for 748 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 = -2602.85788098 -2602.91617443 -2602.91617443 Force two-norm initial, final = 15.3727 3.32108e-07 Force max component initial, final = 13.7403 1.96032e-07 Final line search alpha, max atom move = 1 1.96032e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9322 | 1.9322 | 1.9322 | 0.0 | 75.39 Neigh | 0.27138 | 0.27138 | 0.27138 | 0.0 | 10.59 Comm | 0.094703 | 0.094703 | 0.094703 | 0.0 | 3.69 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.03 Other | | 0.2637 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 138 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 : 1109107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109107 -2603.9173 -2603.9173 -7487.2441 5550.8729 -6764.914 -21247.691 -2603.9173 0 1109200 -2603.98 -2603.98 -213.56847 -384.10508 48.156109 -304.75644 -2603.98 0 1109300 -2603.9805 -2603.9805 2.6518589 0.55670086 -10.977927 18.376803 -2603.9805 0 1109400 -2603.9805 -2603.9805 0.89481604 11.66362 -3.9635933 -5.0155786 -2603.9805 0 1109500 -2603.9805 -2603.9805 -0.14259121 0.45444897 -1.6138383 0.73161572 -2603.9805 0 1109600 -2603.9805 -2603.9805 -0.015718072 -0.042247685 -0.0089711364 0.0040646066 -2603.9805 0 1109700 -2603.9805 -2603.9805 -0.00036768932 0.038398798 -0.0082532121 -0.031248653 -2603.9805 0 1109702 -2603.9805 -2603.9805 0.013215516 0.0092091243 0.011692042 0.01874538 -2603.9805 0 Loop time of 2.57486 on 1 procs for 595 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.91729438 -2603.98048046 -2603.98048046 Force two-norm initial, final = 16.1481 1.90321e-05 Force max component initial, final = 14.1963 1.25252e-05 Final line search alpha, max atom move = 1 1.25252e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8147 | 1.8147 | 1.8147 | 0.0 | 70.48 Neigh | 0.38058 | 0.38058 | 0.38058 | 0.0 | 14.78 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 3.88 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.03 Other | | 0.2787 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 159 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 : 1109702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109702 -2604.8941 -2604.8941 -6875.4131 6387.9306 -7487.9815 -19526.188 -2604.8941 0 1109800 -2604.9466 -2604.9466 42.692593 350.88698 -352.0829 129.2737 -2604.9466 0 1109900 -2604.947 -2604.947 -2.4067046 -3.2428203 13.474791 -17.452084 -2604.947 0 1110000 -2604.947 -2604.947 3.731113 -11.134793 25.895559 -3.5674273 -2604.947 0 1110100 -2604.9471 -2604.9471 -0.17278111 -1.8597984 1.5543029 -0.21284784 -2604.9471 0 1110200 -2604.9471 -2604.9471 -0.86818191 1.2796666 -2.4703595 -1.4138528 -2604.9471 0 1110250 -2604.9471 -2604.9471 0.18446149 -0.5042062 0.1086208 0.94896987 -2604.9471 0 Loop time of 2.04996 on 1 procs for 548 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 = -2604.89407709 -2604.94705054 -2604.94705054 Force two-norm initial, final = 15.304 0.000782622 Force max component initial, final = 13.0424 0.000633903 Final line search alpha, max atom move = 1 0.000633903 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4091 | 1.4091 | 1.4091 | 0.0 | 68.74 Neigh | 0.3447 | 0.3447 | 0.3447 | 0.0 | 16.81 Comm | 0.087942 | 0.087942 | 0.087942 | 0.0 | 4.29 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.027891 | 0.027891 | 0.027891 | 0.0 | 1.36 Other | | 0.1802 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 192 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 : 1110250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110250 -2605.584 -2605.584 -4626.2911 7236.5571 -7753.2984 -13362.132 -2605.584 0 1110300 -2605.6092 -2605.6092 143.20822 476.80759 369.48961 -416.67255 -2605.6092 0 1110400 -2605.61 -2605.61 4.9145025 17.840662 12.080317 -15.177472 -2605.61 0 1110500 -2605.61 -2605.61 24.824923 -0.22099651 25.174957 49.52081 -2605.61 0 1110600 -2605.61 -2605.61 -6.0792995 -3.4518702 -7.9721984 -6.8138298 -2605.61 0 1110700 -2605.61 -2605.61 -0.15123376 -0.0034118737 -0.0037741069 -0.4465153 -2605.61 0 1110800 -2605.61 -2605.61 -0.00093991438 0.010973424 -0.01909002 0.0052968537 -2605.61 0 1110900 -2605.61 -2605.61 0.0037292659 0.0035443083 0.0037875763 0.0038559133 -2605.61 0 1111000 -2605.61 -2605.61 0.00020217312 0.00020406246 0.00020557927 0.00019687764 -2605.61 0 1111094 -2605.61 -2605.61 -3.0437645e-07 -2.9062365e-08 -3.1482976e-07 -5.6923722e-07 -2605.61 0 Loop time of 3.29621 on 1 procs for 844 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 = -2605.58403196 -2605.60997249 -2605.60997249 Force two-norm initial, final = 11.8328 4.37866e-10 Force max component initial, final = 8.92296 3.80146e-10 Final line search alpha, max atom move = 1 3.80146e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3674 | 2.3674 | 2.3674 | 0.0 | 71.82 Neigh | 0.47826 | 0.47826 | 0.47826 | 0.0 | 14.51 Comm | 0.089374 | 0.089374 | 0.089374 | 0.0 | 2.71 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.016615 | 0.016615 | 0.016615 | 0.0 | 0.50 Other | | 0.3443 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111094 -2605.7387 -2605.7387 -724.59493 7801.098 -7371.2746 -2603.6083 -2605.7387 0 1111100 -2605.7404 -2605.7404 -1596.7313 55.544549 -2361.6483 -2484.0901 -2605.7404 0 1111200 -2605.7408 -2605.7408 -42.992344 105.17006 -29.898598 -204.2485 -2605.7408 0 1111300 -2605.7408 -2605.7408 -0.26490354 -0.54399188 -0.084792819 -0.16592593 -2605.7408 0 1111400 -2605.7408 -2605.7408 -1.4805512 -2.0025667 -0.8187615 -1.6203254 -2605.7408 0 1111489 -2605.7408 -2605.7408 0.13549579 -0.17441678 0.16269543 0.41820873 -2605.7408 0 Loop time of 1.28908 on 1 procs for 395 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 = -2605.73869682 -2605.74079321 -2605.74079321 Force two-norm initial, final = 7.40663 0.00034972 Force max component initial, final = 5.20857 0.000279231 Final line search alpha, max atom move = 1 0.000279231 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95329 | 0.95329 | 0.95329 | 0.0 | 73.95 Neigh | 0.13576 | 0.13576 | 0.13576 | 0.0 | 10.53 Comm | 0.080609 | 0.080609 | 0.080609 | 0.0 | 6.25 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.03 Other | | 0.1189 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111489 -2605.1692 -2605.1692 4276.2022 7677.3519 -6304.3954 11455.65 -2605.1692 0 1111500 -2605.1834 -2605.1834 1009.5737 1822.4113 375.36335 830.94633 -2605.1834 0 1111600 -2605.1867 -2605.1867 189.24981 172.00127 148.46094 247.28722 -2605.1867 0 1111700 -2605.1867 -2605.1867 3.4320727 2.6731384 4.6419133 2.9811663 -2605.1867 0 1111800 -2605.1868 -2605.1868 -3.724389 1.5431851 -6.173461 -6.5428911 -2605.1868 0 1111900 -2605.1868 -2605.1868 -1.0984319 1.7154164 -2.0640208 -2.9466913 -2605.1868 0 1111963 -2605.1868 -2605.1868 0.067592656 -0.050994547 -0.01938088 0.27315339 -2605.1868 0 Loop time of 2.08164 on 1 procs for 474 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 = -2605.16918191 -2605.18675109 -2605.18675109 Force two-norm initial, final = 10.4928 0.000221045 Force max component initial, final = 7.64841 0.000182366 Final line search alpha, max atom move = 1 0.000182366 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3465 | 1.3465 | 1.3465 | 0.0 | 64.68 Neigh | 0.44054 | 0.44054 | 0.44054 | 0.0 | 21.16 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 5.43 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.03 Other | | 0.1809 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 130 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 : 1111963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111963 -2603.878 -2603.878 9660.4407 6752.9337 -4669.1491 26897.538 -2603.878 0 1112000 -2603.9624 -2603.9624 1571.4114 658.97406 2159.5846 1895.6755 -2603.9624 0 1112100 -2603.9663 -2603.9663 -22.357275 -24.056479 17.523634 -60.538981 -2603.9663 0 1112200 -2603.9664 -2603.9664 1.9413892 17.487335 16.926233 -28.589401 -2603.9664 0 1112300 -2603.9664 -2603.9664 -1.0204678 -0.74481529 -1.1965638 -1.1200245 -2603.9664 0 1112400 -2603.9664 -2603.9664 1.2180788 0.78107534 2.0122279 0.86093317 -2603.9664 0 1112500 -2603.9664 -2603.9664 -0.13346539 0.6863315 0.67309154 -1.7598192 -2603.9664 0 1112600 -2603.9664 -2603.9664 -0.055690908 0.25172154 0.14094729 -0.55974155 -2603.9664 0 1112662 -2603.9664 -2603.9664 0.083455083 0.38726186 -0.40638158 0.26948497 -2603.9664 0 Loop time of 2.74757 on 1 procs for 699 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 = -2603.87798987 -2603.96642654 -2603.96642654 Force two-norm initial, final = 19.8559 0.000566997 Force max component initial, final = 17.9607 0.000271472 Final line search alpha, max atom move = 1 0.000271472 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0231 | 2.0231 | 2.0231 | 0.0 | 73.63 Neigh | 0.37215 | 0.37215 | 0.37215 | 0.0 | 13.54 Comm | 0.074288 | 0.074288 | 0.074288 | 0.0 | 2.70 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.03 Other | | 0.2771 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 142 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 : 1112662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112662 -2602.0839 -2602.0839 14034.205 5251.5884 -2893.5198 39744.546 -2602.0839 0 1112700 -2602.2524 -2602.2524 3560.9208 6856.7538 805.42611 3020.5824 -2602.2524 0 1112800 -2602.265 -2602.265 -76.052434 -111.53992 -192.15071 75.533336 -2602.265 0 1112900 -2602.2651 -2602.2651 15.40421 37.777804 -1.275355 9.7101811 -2602.2651 0 1113000 -2602.2651 -2602.2651 -7.6548551 -33.115899 -8.602951 18.754284 -2602.2651 0 1113100 -2602.2651 -2602.2651 -6.7155825 -8.2954849 1.5523034 -13.403566 -2602.2651 0 1113200 -2602.2651 -2602.2651 -0.33169541 -0.4181778 -0.19839831 -0.37851013 -2602.2651 0 1113300 -2602.2651 -2602.2651 -0.0040626837 -0.007748357 0.0015386364 -0.0059783304 -2602.2651 0 1113400 -2602.2651 -2602.2651 -0.00013337556 -4.6124625e-05 -7.2677593e-05 -0.00028132445 -2602.2651 0 1113500 -2602.2651 -2602.2651 1.4273353e-07 8.8221367e-08 1.4390295e-07 1.9607628e-07 -2602.2651 0 1113508 -2602.2651 -2602.2651 -3.2966708e-07 -1.550116e-07 -5.619577e-07 -2.7203194e-07 -2602.2651 0 Loop time of 3.42531 on 1 procs for 846 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 = -2602.08392223 -2602.26513901 -2602.26513901 Force two-norm initial, final = 28.4504 4.36118e-10 Force max component initial, final = 26.5475 3.75547e-10 Final line search alpha, max atom move = 1 3.75547e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4365 | 2.4365 | 2.4365 | 0.0 | 71.13 Neigh | 0.50059 | 0.50059 | 0.50059 | 0.0 | 14.61 Comm | 0.17139 | 0.17139 | 0.17139 | 0.0 | 5.00 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.03 Other | | 0.3155 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 192 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 : 1113508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113508 -2600.0834 -2600.0834 16231.897 3025.5307 -1520.7415 47190.903 -2600.0834 0 1113600 -2600.3274 -2600.3274 -2537.7 -474.77227 -5374.1147 -1764.213 -2600.3274 0 1113700 -2600.328 -2600.328 -108.13312 -16.261478 -209.04306 -99.094831 -2600.328 0 1113800 -2600.328 -2600.328 8.6480021 -10.596905 6.0981633 30.442748 -2600.328 0 1113900 -2600.328 -2600.328 -0.47910344 2.9030695 5.6330231 -9.9734029 -2600.328 0 1114000 -2600.328 -2600.328 -0.56215515 -0.26587022 -0.88826716 -0.53232808 -2600.328 0 1114100 -2600.328 -2600.328 0.062087034 0.029676584 0.092971489 0.06361303 -2600.328 0 1114150 -2600.328 -2600.328 0.0045822131 -0.037568145 0.049250124 0.0020646599 -2600.328 0 Loop time of 2.68626 on 1 procs for 642 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 = -2600.08337386 -2600.3280409 -2600.3280409 Force two-norm initial, final = 33.4958 4.37455e-05 Force max component initial, final = 31.5358 3.2929e-05 Final line search alpha, max atom move = 1 3.2929e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8621 | 1.8621 | 1.8621 | 0.0 | 69.32 Neigh | 0.40982 | 0.40982 | 0.40982 | 0.0 | 15.26 Comm | 0.076887 | 0.076887 | 0.076887 | 0.0 | 2.86 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.03 Other | | 0.3365 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 192 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 : 1114150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114150 -2598.0983 -2598.0983 16728.344 1049.8812 -547.08124 49682.233 -2598.0983 0 1114200 -2598.3522 -2598.3522 -772.81967 -3085.255 -2055.9557 2822.7516 -2598.3522 0 1114300 -2598.3607 -2598.3607 -67.443461 -12.709853 -120.7203 -68.900232 -2598.3607 0 1114400 -2598.3611 -2598.3611 -66.881831 -67.763438 -93.229244 -39.652811 -2598.3611 0 1114500 -2598.3611 -2598.3611 8.7473854 6.6878873 9.8146594 9.7396095 -2598.3611 0 1114600 -2598.3611 -2598.3611 -2.1231227 -3.866587 0.84203122 -3.3448124 -2598.3611 0 1114700 -2598.3611 -2598.3611 0.18974283 -0.13740744 -0.34383408 1.05047 -2598.3611 0 1114800 -2598.3611 -2598.3611 0.29455803 0.60055647 1.7026733 -1.4195557 -2598.3611 0 1114835 -2598.3611 -2598.3611 -0.002280903 0.0044880058 0.017212879 -0.028543594 -2598.3611 0 Loop time of 2.90262 on 1 procs for 685 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 = -2598.09832914 -2598.36108555 -2598.36108555 Force two-norm initial, final = 35.1507 4.16267e-05 Force max component initial, final = 33.2185 1.90835e-05 Final line search alpha, max atom move = 1 1.90835e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9744 | 1.9744 | 1.9744 | 0.0 | 68.02 Neigh | 0.50448 | 0.50448 | 0.50448 | 0.0 | 17.38 Comm | 0.17782 | 0.17782 | 0.17782 | 0.0 | 6.13 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.016998 | 0.016998 | 0.016998 | 0.0 | 0.59 Other | | 0.2287 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 235 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 : 1114835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114835 -2596.2574 -2596.2574 15920.069 -405.20093 -136.12344 48301.532 -2596.2574 0 1114900 -2596.4962 -2596.4962 1187.5953 651.37418 2423.1303 488.28142 -2596.4962 0 1115000 -2596.5018 -2596.5018 -10.266941 -2.1028963 -42.689705 13.991779 -2596.5018 0 1115100 -2596.5019 -2596.5019 -27.432519 -36.0805 -38.328463 -7.8885931 -2596.5019 0 1115200 -2596.5019 -2596.5019 1.8478554 9.2084538 5.2835652 -8.9484529 -2596.5019 0 1115300 -2596.5019 -2596.5019 3.330845 3.0766591 6.2317876 0.68408838 -2596.5019 0 1115400 -2596.5019 -2596.5019 -0.061474433 -0.068300662 -0.0314023 -0.084720336 -2596.5019 0 1115469 -2596.5019 -2596.5019 0.0064474392 0.024632241 -0.000482126 -0.0048077971 -2596.5019 0 Loop time of 2.87213 on 1 procs for 634 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 = -2596.25744246 -2596.5019073 -2596.5019073 Force two-norm initial, final = 34.1301 1.7952e-05 Force max component initial, final = 32.314 1.64904e-05 Final line search alpha, max atom move = 1 1.64904e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9039 | 1.9039 | 1.9039 | 0.0 | 66.29 Neigh | 0.58801 | 0.58801 | 0.58801 | 0.0 | 20.47 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 4.62 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.03 Other | | 0.2464 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 193 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 : 1115469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115469 -2594.6155 -2594.6155 14547.478 -1321.2439 344.04637 44619.632 -2594.6155 0 1115500 -2594.8057 -2594.8057 -10097.307 -10656.162 -9146.8338 -10488.924 -2594.8057 0 1115600 -2594.8222 -2594.8222 31.313307 38.227719 106.38034 -50.668142 -2594.8222 0 1115700 -2594.8224 -2594.8224 38.967292 94.927306 31.282235 -9.3076649 -2594.8224 0 1115800 -2594.8225 -2594.8225 -3.7470948 -10.124105 2.6895693 -3.8067487 -2594.8225 0 1115900 -2594.8225 -2594.8225 7.5690727 30.117563 8.0761309 -15.486476 -2594.8225 0 1116000 -2594.8225 -2594.8225 0.45988619 0.22410241 0.37533833 0.78021783 -2594.8225 0 1116100 -2594.8225 -2594.8225 0.025171605 -0.0015532788 0.088604539 -0.011536447 -2594.8225 0 1116192 -2594.8225 -2594.8225 0.0008422433 -0.00012546017 -0.0001854373 0.0028376274 -2594.8225 0 Loop time of 2.94132 on 1 procs for 723 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 = -2594.61547923 -2594.82246704 -2594.82246704 Force two-norm initial, final = 31.5063 2.52623e-06 Force max component initial, final = 29.8679 1.89942e-06 Final line search alpha, max atom move = 1 1.89942e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0699 | 2.0699 | 2.0699 | 0.0 | 70.37 Neigh | 0.54424 | 0.54424 | 0.54424 | 0.0 | 18.50 Comm | 0.11433 | 0.11433 | 0.11433 | 0.0 | 3.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.2117 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 215 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 : 1116192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116192 -2595.207 -2595.207 -3019.3967 -691.97932 975.03334 -9341.2441 -2595.207 0 1116200 -2595.2143 -2595.2143 -301.4563 380.73265 -478.21752 -806.88403 -2595.2143 0 1116300 -2595.2177 -2595.2177 12.559392 9.8626842 0.18414173 27.63135 -2595.2177 0 1116400 -2595.2177 -2595.2177 23.249318 9.8177507 12.398867 47.531338 -2595.2177 0 1116500 -2595.2177 -2595.2177 -0.11211885 -1.6122961 2.3239692 -1.0480296 -2595.2177 0 1116600 -2595.2177 -2595.2177 -0.063806787 0.033250994 0.026367959 -0.25103931 -2595.2177 0 1116700 -2595.2177 -2595.2177 0.021056788 -0.047088307 0.10152783 0.0087308418 -2595.2177 0 1116800 -2595.2177 -2595.2177 0.0044048623 -0.013507582 0.0017943823 0.024927787 -2595.2177 0 1116900 -2595.2177 -2595.2177 3.5654637e-05 -0.00066660965 -0.00070723364 0.0014808072 -2595.2177 0 1117000 -2595.2177 -2595.2177 -1.6989329e-06 -1.5511338e-06 2.4637329e-06 -6.0093978e-06 -2595.2177 0 1117088 -2595.2177 -2595.2177 2.6396372e-08 -2.9213616e-08 -5.9078471e-08 1.674812e-07 -2595.2177 0 Loop time of 3.32259 on 1 procs for 896 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 = -2595.20695243 -2595.2176869 -2595.2176869 Force two-norm initial, final = 6.63671 1.24219e-10 Force max component initial, final = 6.25636 1.12172e-10 Final line search alpha, max atom move = 1 1.12172e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6535 | 2.6535 | 2.6535 | 0.0 | 79.86 Neigh | 0.27512 | 0.27512 | 0.27512 | 0.0 | 8.28 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 3.49 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.03 Other | | 0.2768 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 128 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 : 1117088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117088 -2593.5894 -2593.5894 12868.313 -1688.0901 647.261 39645.768 -2593.5894 0 1117100 -2593.7206 -2593.7206 1011.3218 -302.87106 2981.5219 355.31462 -2593.7206 0 1117200 -2593.7512 -2593.7512 -1075.6272 -1016.251 -1290.2012 -920.42958 -2593.7512 0 1117300 -2593.7519 -2593.7519 23.602864 25.941574 22.99824 21.868778 -2593.7519 0 1117400 -2593.752 -2593.752 -13.732737 -3.3944091 0.94846574 -38.752267 -2593.752 0 1117500 -2593.752 -2593.752 22.79824 47.893813 26.063536 -5.5626293 -2593.752 0 1117600 -2593.752 -2593.752 0.73182526 2.7519065 -0.34187749 -0.21455324 -2593.752 0 1117700 -2593.752 -2593.752 0.01504298 -0.098975972 0.048627632 0.09547728 -2593.752 0 1117800 -2593.752 -2593.752 -0.011364887 0.14790693 0.17557842 -0.35758001 -2593.752 0 1117900 -2593.752 -2593.752 -0.010093281 0.020675278 -0.027102472 -0.023852649 -2593.752 0 1118000 -2593.752 -2593.752 -4.1371112e-05 0.00015879623 -0.00031557098 3.2661418e-05 -2593.752 0 1118100 -2593.752 -2593.752 -1.4471609e-07 -7.9037268e-08 -1.0386361e-06 6.8352508e-07 -2593.752 0 1118200 -2593.752 -2593.752 3.8977208e-09 -1.1289115e-08 -2.5615027e-08 4.8597304e-08 -2593.752 0 1118208 -2593.752 -2593.752 -1.4640631e-07 2.712132e-08 -2.7202423e-07 -1.9431601e-07 -2593.752 0 Loop time of 4.27301 on 1 procs for 1120 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.58941278 -2593.75197339 -2593.75197339 Force two-norm initial, final = 27.9704 2.5834e-10 Force max component initial, final = 26.5495 1.82247e-10 Final line search alpha, max atom move = 1 1.82247e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2369 | 3.2369 | 3.2369 | 0.0 | 75.75 Neigh | 0.40847 | 0.40847 | 0.40847 | 0.0 | 9.56 Comm | 0.26068 | 0.26068 | 0.26068 | 0.0 | 6.10 Output | 0.015963 | 0.015963 | 0.015963 | 0.0 | 0.37 Modify | 0.013591 | 0.013591 | 0.013591 | 0.0 | 0.32 Other | | 0.3374 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 204 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 : 1118208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118208 -2592.3822 -2592.3822 10776.542 -2259.2662 721.91647 33866.977 -2592.3822 0 1118300 -2592.5019 -2592.5019 435.74633 -1972.5424 3271.8998 7.8816166 -2592.5019 0 1118400 -2592.5029 -2592.5029 -12.43041 -0.53558123 42.03783 -78.793479 -2592.5029 0 1118500 -2592.5029 -2592.5029 -18.823334 0.50456834 -44.575755 -12.398815 -2592.5029 0 1118600 -2592.5029 -2592.5029 4.5390627 1.7538361 11.883832 -0.020480255 -2592.5029 0 1118700 -2592.5029 -2592.5029 -0.79019329 -2.3359825 -1.4392392 1.4046418 -2592.5029 0 1118800 -2592.5029 -2592.5029 0.78032215 1.0788193 0.90290673 0.35924041 -2592.5029 0 1118900 -2592.5029 -2592.5029 0.01678208 -0.058841041 -0.078169573 0.18735685 -2592.5029 0 1119000 -2592.5029 -2592.5029 -0.0050135606 -0.0076556069 -0.018277385 0.010892311 -2592.5029 0 1119089 -2592.5029 -2592.5029 0.00071898785 0.0079567585 -0.0027961497 -0.0030036453 -2592.5029 0 Loop time of 3.43949 on 1 procs for 881 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 = -2592.38224186 -2592.50287014 -2592.50287014 Force two-norm initial, final = 23.9257 6.03585e-06 Force max component initial, final = 22.691 5.33367e-06 Final line search alpha, max atom move = 1 5.33367e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.495 | 2.495 | 2.495 | 0.0 | 72.54 Neigh | 0.40716 | 0.40716 | 0.40716 | 0.0 | 11.84 Comm | 0.16775 | 0.16775 | 0.16775 | 0.0 | 4.88 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.03 Other | | 0.3684 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 200 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 : 1119089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119089 -2591.3842 -2591.3842 8930.1688 -2099.5281 611.60787 28278.427 -2591.3842 0 1119100 -2591.4524 -2591.4524 -1151.5931 -731.58415 -1245.6986 -1477.4965 -2591.4524 0 1119200 -2591.4688 -2591.4688 90.692224 320.04844 -112.69995 64.728181 -2591.4688 0 1119300 -2591.4689 -2591.4689 -16.153057 -41.089178 30.991394 -38.361387 -2591.4689 0 1119400 -2591.469 -2591.469 -8.6774136 -5.2050937 -2.9067882 -17.920359 -2591.469 0 1119500 -2591.469 -2591.469 3.7328941 0.40098865 8.2877647 2.5099289 -2591.469 0 1119600 -2591.469 -2591.469 1.2370897 1.0405018 2.2881612 0.38260601 -2591.469 0 1119700 -2591.469 -2591.469 0.17409246 0.76648268 0.14031664 -0.38452194 -2591.469 0 1119800 -2591.469 -2591.469 -0.017774208 -0.071203179 0.018542323 -0.00066176658 -2591.469 0 1119900 -2591.469 -2591.469 -0.0032087905 -0.0034098958 0.0024604937 -0.0086769694 -2591.469 0 1120000 -2591.469 -2591.469 -0.00011054923 -6.2448491e-05 -0.00014706307 -0.00012213614 -2591.469 0 1120100 -2591.469 -2591.469 -1.1221034e-07 -7.8077066e-07 -7.2941308e-08 5.1708094e-07 -2591.469 0 1120200 -2591.469 -2591.469 -7.8822232e-08 -1.9052516e-07 -1.6924693e-08 -2.9016846e-08 -2591.469 0 1120210 -2591.469 -2591.469 -5.1583676e-07 -3.7228429e-07 -6.7653245e-07 -4.9869355e-07 -2591.469 0 Loop time of 4.31381 on 1 procs for 1121 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 = -2591.38420836 -2591.46895808 -2591.46895808 Force two-norm initial, final = 19.9734 6.29086e-10 Force max component initial, final = 18.9548 4.53626e-10 Final line search alpha, max atom move = 1 4.53626e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1718 | 3.1718 | 3.1718 | 0.0 | 73.53 Neigh | 0.4821 | 0.4821 | 0.4821 | 0.0 | 11.18 Comm | 0.1852 | 0.1852 | 0.1852 | 0.0 | 4.29 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.03 Other | | 0.473 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 178 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 : 1120210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120210 -2590.589 -2590.589 6940.7376 -2053.6986 415.15185 22460.76 -2590.589 0 1120300 -2590.6434 -2590.6434 21.52256 176.94137 -354.0058 241.63211 -2590.6434 0 1120400 -2590.6436 -2590.6436 -147.38136 -4.3752207 -31.321234 -406.44763 -2590.6436 0 1120500 -2590.6436 -2590.6436 -38.53267 -47.402606 -114.4416 46.2462 -2590.6436 0 1120600 -2590.6436 -2590.6436 -6.5413003 -13.336032 3.8568567 -10.144726 -2590.6436 0 1120700 -2590.6436 -2590.6436 0.8662916 -1.553229 3.7445549 0.40754887 -2590.6436 0 1120800 -2590.6436 -2590.6436 0.21246808 0.3169198 0.50379717 -0.18331273 -2590.6436 0 1120900 -2590.6436 -2590.6436 0.34090259 0.037447004 1.0767839 -0.091523097 -2590.6436 0 1120924 -2590.6436 -2590.6436 0.0039469319 -0.18332349 0.12017206 0.074992224 -2590.6436 0 Loop time of 2.77202 on 1 procs for 714 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 = -2590.58899541 -2590.64361302 -2590.64361302 Force two-norm initial, final = 15.8863 0.000313851 Force max component initial, final = 15.0609 0.000122967 Final line search alpha, max atom move = 1 0.000122967 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8606 | 1.8606 | 1.8606 | 0.0 | 67.12 Neigh | 0.46833 | 0.46833 | 0.46833 | 0.0 | 16.89 Comm | 0.17989 | 0.17989 | 0.17989 | 0.0 | 6.49 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.03 Other | | 0.2621 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 188 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 : 1120924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120924 -2589.9878 -2589.9878 5308.5044 -1557.1398 386.01538 17096.638 -2589.9878 0 1121000 -2590.0193 -2590.0193 -195.95324 -253.68119 -566.56807 232.38955 -2590.0193 0 1121100 -2590.0196 -2590.0196 -16.726304 -24.291832 1.3648088 -27.251889 -2590.0196 0 1121200 -2590.0196 -2590.0196 -3.1776327 -7.8067709 12.913693 -14.63982 -2590.0196 0 1121300 -2590.0196 -2590.0196 -0.92930381 -3.5992899 2.1714692 -1.3600907 -2590.0196 0 1121400 -2590.0196 -2590.0196 0.034952813 0.035748503 0.054129259 0.014980677 -2590.0196 0 1121500 -2590.0196 -2590.0196 -0.00055642687 -0.0033363474 0.0059953008 -0.0043282341 -2590.0196 0 1121600 -2590.0196 -2590.0196 -0.00093987165 -0.0016872517 -0.00070962839 -0.00042273485 -2590.0196 0 1121700 -2590.0196 -2590.0196 3.7124011e-07 -8.8815606e-08 5.5899963e-07 6.435363e-07 -2590.0196 0 1121763 -2590.0196 -2590.0196 -2.7689277e-08 -3.4338247e-08 7.6294535e-08 -1.2502412e-07 -2590.0196 0 Loop time of 3.1355 on 1 procs for 839 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 = -2589.98779011 -2590.01963852 -2590.01963852 Force two-norm initial, final = 12.0828 1.30392e-10 Force max component initial, final = 11.4674 8.38592e-11 Final line search alpha, max atom move = 1 8.38592e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3863 | 2.3863 | 2.3863 | 0.0 | 76.10 Neigh | 0.26976 | 0.26976 | 0.26976 | 0.0 | 8.60 Comm | 0.24211 | 0.24211 | 0.24211 | 0.0 | 7.72 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.04 Other | | 0.236 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 118 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 : 1121763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121763 -2589.5734 -2589.5734 3659.7548 -1155.5595 345.04522 11789.779 -2589.5734 0 1121800 -2589.588 -2589.588 1399.009 676.77109 2031.7977 1488.4582 -2589.588 0 1121900 -2589.5887 -2589.5887 0.21660189 -11.149835 1.1292758 10.670365 -2589.5887 0 1122000 -2589.5887 -2589.5887 -2.5546854 -3.2031259 -3.0371496 -1.4237808 -2589.5887 0 1122100 -2589.5887 -2589.5887 1.4763343 1.4310878 1.0486801 1.9492351 -2589.5887 0 1122200 -2589.5887 -2589.5887 -0.67701694 -1.5910836 0.26392777 -0.70389497 -2589.5887 0 1122300 -2589.5887 -2589.5887 -0.06545101 0.070843272 -0.14430909 -0.12288722 -2589.5887 0 1122400 -2589.5887 -2589.5887 -0.042397283 -0.12568002 -0.032239704 0.030727871 -2589.5887 0 1122500 -2589.5887 -2589.5887 -0.00091989305 -0.013521126 0.021391816 -0.010630369 -2589.5887 0 1122577 -2589.5887 -2589.5887 -1.5961627e-05 -1.0653591e-05 -2.1915889e-05 -1.5315401e-05 -2589.5887 0 Loop time of 2.90927 on 1 procs for 814 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 = -2589.57339541 -2589.58873623 -2589.58873623 Force two-norm initial, final = 8.33473 2.22157e-08 Force max component initial, final = 7.90975 1.47055e-08 Final line search alpha, max atom move = 1 1.47055e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2261 | 2.2261 | 2.2261 | 0.0 | 76.52 Neigh | 0.28603 | 0.28603 | 0.28603 | 0.0 | 9.83 Comm | 0.070735 | 0.070735 | 0.070735 | 0.0 | 2.43 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.03 Other | | 0.3252 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 120 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 : 1122577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122577 -2589.3395 -2589.3395 2114.8978 -451.94664 130.4113 6666.2286 -2589.3395 0 1122600 -2589.344 -2589.344 -743.65517 -1474.6102 -435.00314 -321.35223 -2589.344 0 1122700 -2589.3444 -2589.3444 21.135345 -59.952455 9.8120589 113.54643 -2589.3444 0 1122800 -2589.3444 -2589.3444 3.3499671 -40.053091 28.763225 21.339767 -2589.3444 0 1122900 -2589.3444 -2589.3444 -0.45926261 -4.3395913 1.9330696 1.0287338 -2589.3444 0 1123000 -2589.3444 -2589.3444 -0.018514105 -0.24785114 0.05897822 0.1333306 -2589.3444 0 1123068 -2589.3444 -2589.3444 -0.033485782 -0.034998281 0.0058736311 -0.071332696 -2589.3444 0 Loop time of 1.86123 on 1 procs for 491 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 = -2589.33946042 -2589.34441266 -2589.34441266 Force two-norm initial, final = 4.69794 7.12712e-05 Force max component initial, final = 4.4731 4.78651e-05 Final line search alpha, max atom move = 1 4.78651e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3243 | 1.3243 | 1.3243 | 0.0 | 71.15 Neigh | 0.28295 | 0.28295 | 0.28295 | 0.0 | 15.20 Comm | 0.074083 | 0.074083 | 0.074083 | 0.0 | 3.98 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.03 Other | | 0.1792 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 138 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 : 1123068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123068 -2589.2851 -2589.2851 496.0103 -188.55047 69.227238 1607.3541 -2589.2851 0 1123100 -2589.2854 -2589.2854 24.612225 23.918213 26.395894 23.522569 -2589.2854 0 1123200 -2589.2854 -2589.2854 2.8115528 4.8045137 0.40323326 3.2269116 -2589.2854 0 1123300 -2589.2854 -2589.2854 -1.6026768 -1.0451426 -2.6307101 -1.1321777 -2589.2854 0 1123400 -2589.2854 -2589.2854 -0.46774024 -0.61626218 -0.17269327 -0.61426527 -2589.2854 0 1123500 -2589.2854 -2589.2854 -0.39239642 -0.21884174 -0.37307642 -0.58527109 -2589.2854 0 1123529 -2589.2854 -2589.2854 0.046630191 0.0311034 0.035496987 0.073290185 -2589.2854 0 Loop time of 1.37675 on 1 procs for 461 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 = -2589.28513415 -2589.28543019 -2589.28543019 Force two-norm initial, final = 1.13888 6.3067e-05 Force max component initial, final = 1.07865 4.91831e-05 Final line search alpha, max atom move = 1 4.91831e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 74.11 Neigh | 0.082949 | 0.082949 | 0.082949 | 0.0 | 6.03 Comm | 0.050372 | 0.050372 | 0.050372 | 0.0 | 3.66 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.04 Other | | 0.2224 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62683 ave 62683 max 62683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62683 Ave neighs/atom = 540.371 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123529 -2589.4084 -2589.4084 -948.4935 408.80938 -37.406233 -3216.8837 -2589.4084 0 1123600 -2589.4096 -2589.4096 71.497891 -11.626196 -137.08532 363.20519 -2589.4096 0 1123700 -2589.4096 -2589.4096 4.2005407 1.1615483 8.7094712 2.7306027 -2589.4096 0 1123800 -2589.4096 -2589.4096 -0.26659347 -0.12679105 -0.30939607 -0.36359328 -2589.4096 0 1123900 -2589.4096 -2589.4096 0.070142434 -0.65877589 0.4647617 0.40444149 -2589.4096 0 1124000 -2589.4096 -2589.4096 0.024807664 0.036148539 0.037047229 0.0012272238 -2589.4096 0 1124073 -2589.4096 -2589.4096 0.022051981 0.080664587 -0.0047464314 -0.0097622116 -2589.4096 0 Loop time of 2.17713 on 1 procs for 544 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 = -2589.40841809 -2589.40963256 -2589.40963256 Force two-norm initial, final = 2.28097 5.62612e-05 Force max component initial, final = 2.15882 5.41304e-05 Final line search alpha, max atom move = 1 5.41304e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6211 | 1.6211 | 1.6211 | 0.0 | 74.46 Neigh | 0.27 | 0.27 | 0.27 | 0.0 | 12.40 Comm | 0.095326 | 0.095326 | 0.095326 | 0.0 | 4.38 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.03 Other | | 0.1898 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 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 : 1124073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124073 -2589.7102 -2589.7102 -2453.434 820.83757 -182.90538 -7998.2341 -2589.7102 0 1124100 -2589.7171 -2589.7171 -208.04286 542.45053 -1100.2402 -66.338914 -2589.7171 0 1124200 -2589.7177 -2589.7177 5.7702552 53.288582 18.464131 -54.441947 -2589.7177 0 1124300 -2589.7177 -2589.7177 -3.9648718 -5.3617139 -6.5395624 0.006661001 -2589.7177 0 1124400 -2589.7177 -2589.7177 5.8512327 7.3258953 6.2160406 4.0117623 -2589.7177 0 1124500 -2589.7177 -2589.7177 0.036267711 -0.35580055 0.14008293 0.32452075 -2589.7177 0 1124576 -2589.7177 -2589.7177 0.01857546 -0.0066893886 -0.020278315 0.082694083 -2589.7177 0 Loop time of 2.08051 on 1 procs for 503 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 = -2589.7101673 -2589.71774146 -2589.71774146 Force two-norm initial, final = 5.65406 5.78212e-05 Force max component initial, final = 5.36728 5.54925e-05 Final line search alpha, max atom move = 1 5.54925e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.492 | 1.492 | 1.492 | 0.0 | 71.71 Neigh | 0.27667 | 0.27667 | 0.27667 | 0.0 | 13.30 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 5.97 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.03 Other | | 0.1868 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 140 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 : 1124576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124576 -2590.1953 -2590.1953 -3941.7475 1099.9002 -304.81735 -12620.325 -2590.1953 0 1124600 -2590.2124 -2590.2124 107.11614 -1752.3361 921.34083 1152.3437 -2590.2124 0 1124700 -2590.2145 -2590.2145 44.477292 111.3934 94.765427 -72.726952 -2590.2145 0 1124800 -2590.2146 -2590.2146 4.7555567 10.268457 5.5331975 -1.5349847 -2590.2146 0 1124900 -2590.2146 -2590.2146 -1.7157057 -1.4655585 -1.2323078 -2.4492508 -2590.2146 0 1125000 -2590.2146 -2590.2146 -1.1708824 -0.30157855 -1.7354356 -1.475633 -2590.2146 0 1125100 -2590.2146 -2590.2146 -0.74026618 -0.87882972 -0.93813897 -0.40382985 -2590.2146 0 1125200 -2590.2146 -2590.2146 -0.0021588295 -0.18800365 0.36229987 -0.18077272 -2590.2146 0 1125224 -2590.2146 -2590.2146 -0.0025549223 0.1997134 -0.52082429 0.31344612 -2590.2146 0 Loop time of 2.64695 on 1 procs for 648 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 = -2590.19528873 -2590.21459276 -2590.21459276 Force two-norm initial, final = 8.91346 0.000565266 Force max component initial, final = 8.46799 0.000349403 Final line search alpha, max atom move = 1 0.000349403 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.96 | 1.96 | 1.96 | 0.0 | 74.05 Neigh | 0.34296 | 0.34296 | 0.34296 | 0.0 | 12.96 Comm | 0.083297 | 0.083297 | 0.083297 | 0.0 | 3.15 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.03 Other | | 0.2597 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 144 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 : 1125224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125224 -2590.8701 -2590.8701 -5326.1411 1440.881 -254.36019 -17164.944 -2590.8701 0 1125300 -2590.9056 -2590.9056 -215.45581 -218.86633 39.346025 -466.84713 -2590.9056 0 1125400 -2590.9066 -2590.9066 11.790958 9.9556411 11.875722 13.541512 -2590.9066 0 1125500 -2590.9066 -2590.9066 18.632618 18.074791 -82.289429 120.11249 -2590.9066 0 1125600 -2590.9066 -2590.9066 1.4860897 2.9355517 1.1856544 0.33706297 -2590.9066 0 1125650 -2590.9066 -2590.9066 -1.1470111 -1.5530741 -1.1127189 -0.77524019 -2590.9066 0 Loop time of 1.77234 on 1 procs for 426 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 = -2590.87013929 -2590.90657013 -2590.90657013 Force two-norm initial, final = 12.1204 0.0014491 Force max component initial, final = 11.5152 0.0010416 Final line search alpha, max atom move = 1 0.0010416 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 61.25 Neigh | 0.4458 | 0.4458 | 0.4458 | 0.0 | 25.15 Comm | 0.074374 | 0.074374 | 0.074374 | 0.0 | 4.20 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.03 Other | | 0.166 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62621 ave 62621 max 62621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62621 Ave neighs/atom = 539.836 Neighbor list builds = 154 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 : 1125650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125650 -2591.742 -2591.742 -6891.9428 1611.6342 -578.13481 -21709.328 -2591.742 0 1125700 -2591.7989 -2591.7989 504.43471 -310.55844 1394.543 429.31951 -2591.7989 0 1125800 -2591.8013 -2591.8013 100.82099 75.34373 39.566979 187.55225 -2591.8013 0 1125900 -2591.8013 -2591.8013 -14.353916 -15.154839 -27.840063 -0.066846982 -2591.8013 0 1126000 -2591.8013 -2591.8013 0.33176855 1.654993 2.4667578 -3.1264452 -2591.8013 0 1126100 -2591.8013 -2591.8013 0.47608867 -0.19407892 0.57787393 1.044471 -2591.8013 0 1126200 -2591.8013 -2591.8013 0.0042222632 -0.023984478 0.022742984 0.013908283 -2591.8013 0 1126300 -2591.8013 -2591.8013 0.00063520468 -0.00022874151 -0.00082197522 0.0029563308 -2591.8013 0 1126400 -2591.8013 -2591.8013 -7.6003732e-07 -4.4326959e-05 3.4358696e-05 7.6881507e-06 -2591.8013 0 1126416 -2591.8013 -2591.8013 3.3250078e-08 2.315404e-07 -5.2635849e-07 3.9456833e-07 -2591.8013 0 Loop time of 2.97541 on 1 procs for 766 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 = -2591.74200487 -2591.8012959 -2591.8012959 Force two-norm initial, final = 15.3222 1.60494e-09 Force max component initial, final = 14.56 3.94589e-10 Final line search alpha, max atom move = 1 3.94589e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1385 | 2.1385 | 2.1385 | 0.0 | 71.87 Neigh | 0.34453 | 0.34453 | 0.34453 | 0.0 | 11.58 Comm | 0.20529 | 0.20529 | 0.20529 | 0.0 | 6.90 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.03 Other | | 0.286 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 166 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 : 1126416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126416 -2592.8205 -2592.8205 -8163.9882 1869.1344 -512.39526 -25848.704 -2592.8205 0 1126500 -2592.9056 -2592.9056 -110.86241 374.78977 1106.7804 -1814.1574 -2592.9056 0 1126600 -2592.9072 -2592.9072 -19.274991 -118.89431 -46.872167 107.94151 -2592.9072 0 1126700 -2592.9072 -2592.9072 5.4401277 5.5098643 6.2044702 4.6060486 -2592.9072 0 1126800 -2592.9072 -2592.9072 -8.8913233 -22.124827 5.6001932 -10.149336 -2592.9072 0 1126896 -2592.9072 -2592.9072 0.17045161 0.44515687 -0.15553044 0.22172839 -2592.9072 0 Loop time of 1.77705 on 1 procs for 480 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 = -2592.82050871 -2592.90719348 -2592.90719348 Force two-norm initial, final = 18.2569 0.000383585 Force max component initial, final = 17.3305 0.00029833 Final line search alpha, max atom move = 1 0.00029833 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 65.09 Neigh | 0.32324 | 0.32324 | 0.32324 | 0.0 | 18.19 Comm | 0.082272 | 0.082272 | 0.082272 | 0.0 | 4.63 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.03 Other | | 0.2142 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 188 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 : 1126896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126896 -2594.1101 -2594.1101 -9647.2134 1676.7161 -558.40342 -30059.953 -2594.1101 0 1126900 -2594.18 -2594.18 13219.853 16624.749 22435.62 599.18973 -2594.18 0 1127000 -2594.2283 -2594.2283 932.98651 1114.7247 -764.84338 2449.0782 -2594.2283 0 1127100 -2594.2293 -2594.2293 15.284139 2.8535021 4.9897142 38.009201 -2594.2293 0 1127200 -2594.2293 -2594.2293 -0.20035995 3.3961101 5.7596758 -9.7568657 -2594.2293 0 1127300 -2594.2293 -2594.2293 4.1575562 7.8324252 -0.9335709 5.5738143 -2594.2293 0 1127400 -2594.2293 -2594.2293 0.43084693 -0.74177303 0.80382954 1.2304843 -2594.2293 0 1127500 -2594.2293 -2594.2293 0.060993956 -0.07535944 0.18651733 0.071823982 -2594.2293 0 1127600 -2594.2293 -2594.2293 0.0018852933 -0.030180822 0.0035505756 0.032286127 -2594.2293 0 1127700 -2594.2293 -2594.2293 -6.9748634e-07 -9.5306854e-06 -7.654362e-06 1.5092588e-05 -2594.2293 0 1127768 -2594.2293 -2594.2293 -2.5250819e-07 -5.949449e-07 -4.8058504e-08 -1.1452117e-07 -2594.2293 0 Loop time of 3.61274 on 1 procs for 872 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 = -2594.1101366 -2594.22932646 -2594.22932646 Force two-norm initial, final = 21.2124 6.05897e-10 Force max component initial, final = 20.1462 3.98526e-10 Final line search alpha, max atom move = 1 3.98526e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7367 | 2.7367 | 2.7367 | 0.0 | 75.75 Neigh | 0.49442 | 0.49442 | 0.49442 | 0.0 | 13.69 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 3.56 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.03 Other | | 0.2517 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 200 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 : 1127768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127768 -2595.6104 -2595.6104 -10915.386 1452.2246 -488.56785 -33709.814 -2595.6104 0 1127800 -2595.7528 -2595.7528 2427.3543 -688.51137 1384.1741 6586.4003 -2595.7528 0 1127900 -2595.7644 -2595.7644 -287.59886 -157.51426 -52.174512 -653.10782 -2595.7644 0 1128000 -2595.7646 -2595.7646 -4.8706843 -17.894505 8.3408074 -5.0583558 -2595.7646 0 1128100 -2595.7646 -2595.7646 39.228105 -78.569866 111.38887 84.865308 -2595.7646 0 1128200 -2595.7646 -2595.7646 -2.2780537 12.562813 -11.059524 -8.3374502 -2595.7646 0 1128300 -2595.7646 -2595.7646 1.1183895 -1.7129386 3.3104818 1.7576253 -2595.7646 0 1128400 -2595.7646 -2595.7646 -0.011383444 0.1927901 0.033172739 -0.26011317 -2595.7646 0 1128500 -2595.7646 -2595.7646 0.015388835 0.0061915105 0.030390568 0.0095844265 -2595.7646 0 1128600 -2595.7646 -2595.7646 0.00026094929 0.00055305851 7.1272347e-05 0.00015851702 -2595.7646 0 1128667 -2595.7646 -2595.7646 1.246396e-05 2.5015383e-05 1.5335863e-05 -2.9593652e-06 -2595.7646 0 Loop time of 3.39416 on 1 procs for 899 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 = -2595.61038678 -2595.764642 -2595.764642 Force two-norm initial, final = 23.7887 6.0912e-08 Force max component initial, final = 22.582 1.67477e-08 Final line search alpha, max atom move = 1 1.67477e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2104 | 2.2104 | 2.2104 | 0.0 | 65.12 Neigh | 0.59007 | 0.59007 | 0.59007 | 0.0 | 17.38 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 3.86 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.03 Other | | 0.4612 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 219 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 : 1128667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128667 -2597.3053 -2597.3053 -12118.216 920.67784 -470.85263 -36804.472 -2597.3053 0 1128700 -2597.4773 -2597.4773 -1378.0795 -4004.9875 2548.0887 -2677.3397 -2597.4773 0 1128800 -2597.4912 -2597.4912 -46.435855 -65.380399 -73.785314 -0.14185307 -2597.4912 0 1128900 -2597.4915 -2597.4915 -104.49851 -59.234354 -97.92772 -156.33346 -2597.4915 0 1129000 -2597.4915 -2597.4915 -66.734933 53.339948 -85.666662 -167.87809 -2597.4915 0 1129100 -2597.4915 -2597.4915 -14.749473 -11.579718 -22.417891 -10.250811 -2597.4915 0 1129200 -2597.4915 -2597.4915 -1.0177753 0.83698685 -1.7363419 -2.1539709 -2597.4915 0 1129300 -2597.4915 -2597.4915 -1.325541 -2.4845049 -1.0010138 -0.49110445 -2597.4915 0 1129384 -2597.4915 -2597.4915 0.20327156 -0.020598073 0.42606055 0.20435221 -2597.4915 0 Loop time of 2.6119 on 1 procs for 717 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 = -2597.30529914 -2597.4915271 -2597.4915271 Force two-norm initial, final = 25.9679 0.000322623 Force max component initial, final = 24.6424 0.000285129 Final line search alpha, max atom move = 1 0.000285129 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8286 | 1.8286 | 1.8286 | 0.0 | 70.01 Neigh | 0.48053 | 0.48053 | 0.48053 | 0.0 | 18.40 Comm | 0.092979 | 0.092979 | 0.092979 | 0.0 | 3.56 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.03 Other | | 0.2087 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 220 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 : 1129384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129384 -2599.1459 -2599.1459 -12714.544 188.16761 -104.64375 -38227.157 -2599.1459 0 1129400 -2599.321 -2599.321 -3021.3867 -2155.964 -5250.4562 -1657.7398 -2599.321 0 1129500 -2599.3516 -2599.3516 -355.40678 -788.88687 -161.08684 -116.24662 -2599.3516 0 1129600 -2599.3521 -2599.3521 45.592123 25.867945 75.08102 35.827403 -2599.3521 0 1129700 -2599.3521 -2599.3521 -10.336976 -7.2106926 -21.353254 -2.4469806 -2599.3521 0 1129800 -2599.3521 -2599.3521 -13.263993 -14.460318 -9.8795699 -15.452091 -2599.3521 0 1129900 -2599.3521 -2599.3521 -2.8626583 -2.9118719 -3.5175916 -2.1585115 -2599.3521 0 1130000 -2599.3521 -2599.3521 -0.057218106 0.017209856 -0.42741277 0.23854859 -2599.3521 0 1130100 -2599.3521 -2599.3521 -1.8313991 -3.8552398 -0.061305936 -1.5776517 -2599.3521 0 1130144 -2599.3521 -2599.3521 -0.53010238 -0.021550858 -0.52116693 -1.0475894 -2599.3521 0 Loop time of 2.35932 on 1 procs for 760 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 = -2599.14589288 -2599.35209717 -2599.35209717 Force two-norm initial, final = 26.9998 0.000799333 Force max component initial, final = 25.5809 0.000701069 Final line search alpha, max atom move = 1 0.000701069 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 64.05 Neigh | 0.46077 | 0.46077 | 0.46077 | 0.0 | 19.53 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 4.44 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.03 Other | | 0.2817 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 219 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 : 1130144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130144 -2601.0316 -2601.0316 -12783.341 -1062.6544 457.34894 -37744.717 -2601.0316 0 1130200 -2601.2315 -2601.2315 -3610.3594 -1649.7036 -6113.1282 -3068.2465 -2601.2315 0 1130300 -2601.2362 -2601.2362 45.176819 5.6033391 125.2264 4.7007214 -2601.2362 0 1130400 -2601.2362 -2601.2362 3.1204137 17.400198 -8.187004 0.14804679 -2601.2362 0 1130500 -2601.2363 -2601.2363 17.655936 16.000745 0.81845942 36.148604 -2601.2363 0 1130600 -2601.2363 -2601.2363 -10.348853 -20.085519 -17.534358 6.5733175 -2601.2363 0 1130700 -2601.2363 -2601.2363 -4.7680659 -2.9446549 -4.8936345 -6.4659082 -2601.2363 0 1130800 -2601.2363 -2601.2363 -0.23288812 0.20980447 -0.94317942 0.034710596 -2601.2363 0 1130900 -2601.2363 -2601.2363 -0.04186538 -0.11595447 -0.12266274 0.11302107 -2601.2363 0 1131000 -2601.2363 -2601.2363 0.0012314828 0.00097960637 0.00063413492 0.002080707 -2601.2363 0 1131100 -2601.2363 -2601.2363 3.5801594e-07 -3.2857025e-06 -1.5677729e-08 4.3754281e-06 -2601.2363 0 1131200 -2601.2363 -2601.2363 5.355982e-07 6.1872672e-07 3.9376293e-07 5.9430497e-07 -2601.2363 0 1131300 -2601.2363 -2601.2363 -1.043505e-07 -1.6021496e-07 -1.6963033e-07 1.6793796e-08 -2601.2363 0 1131322 -2601.2363 -2601.2363 -3.149186e-09 -2.4141388e-08 -6.7235095e-09 2.141734e-08 -2601.2363 0 Loop time of 4.11305 on 1 procs for 1178 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 = -2601.03163919 -2601.2362643 -2601.2362643 Force two-norm initial, final = 26.6964 4.9084e-11 Force max component initial, final = 25.2439 1.61353e-11 Final line search alpha, max atom move = 1 1.61353e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9802 | 2.9802 | 2.9802 | 0.0 | 72.46 Neigh | 0.47983 | 0.47983 | 0.47983 | 0.0 | 11.67 Comm | 0.16059 | 0.16059 | 0.16059 | 0.0 | 3.90 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.03 Other | | 0.4907 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 274 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 : 1131322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131322 -2602.7975 -2602.7975 -11847.668 -2672.8546 1258.7354 -34128.886 -2602.7975 0 1131400 -2602.9636 -2602.9636 1018.1995 -234.55772 2138.5894 1150.567 -2602.9636 0 1131500 -2602.9664 -2602.9664 56.59532 19.510821 123.05335 27.22179 -2602.9664 0 1131600 -2602.9664 -2602.9664 3.0971816 -10.913364 -1.5430399 21.747949 -2602.9664 0 1131700 -2602.9664 -2602.9664 -1.3024678 -4.6996955 2.2732779 -1.4809857 -2602.9664 0 1131800 -2602.9664 -2602.9664 1.1323352 -0.47043252 6.3365064 -2.4690684 -2602.9664 0 1131900 -2602.9664 -2602.9664 0.0046050005 0.46949146 -0.16471792 -0.29095853 -2602.9664 0 1132000 -2602.9664 -2602.9664 -0.024459388 -0.045506449 -0.020029629 -0.0078420862 -2602.9664 0 1132095 -2602.9664 -2602.9664 0.00043998328 -0.0026191629 0.0027729157 0.001166197 -2602.9664 0 Loop time of 2.74627 on 1 procs for 773 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 = -2602.79750018 -2602.96644057 -2602.96644057 Force two-norm initial, final = 24.2349 2.85801e-06 Force max component initial, final = 22.8133 1.85266e-06 Final line search alpha, max atom move = 1 1.85266e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9917 | 1.9917 | 1.9917 | 0.0 | 72.52 Neigh | 0.34264 | 0.34264 | 0.34264 | 0.0 | 12.48 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 4.87 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.03 Other | | 0.2773 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 187 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 : 1132095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132095 -2604.2076 -2604.2076 -9301.8854 -4235.0811 2682.6096 -26353.185 -2604.2076 0 1132100 -2604.274 -2604.274 -8210.5183 -9854.0849 -2245.7088 -12531.761 -2604.274 0 1132200 -2604.3065 -2604.3065 1172.7275 1261.2261 1550.8647 706.09188 -2604.3065 0 1132300 -2604.3073 -2604.3073 19.03011 38.719262 9.4347423 8.9363261 -2604.3073 0 1132400 -2604.3073 -2604.3073 9.3451602 16.282454 7.5570258 4.1960002 -2604.3073 0 1132500 -2604.3073 -2604.3073 -3.6297888 -8.6512114 -1.3297546 -0.90840023 -2604.3073 0 1132600 -2604.3073 -2604.3073 -1.536018 -1.0805037 -2.1727421 -1.3548081 -2604.3073 0 1132700 -2604.3073 -2604.3073 -0.51521057 0.32887468 -0.41492255 -1.4595838 -2604.3073 0 1132800 -2604.3073 -2604.3073 -0.12927466 -0.13899043 -0.16157347 -0.087260092 -2604.3073 0 1132900 -2604.3073 -2604.3073 0.00045011032 0.001388388 -0.0023235536 0.0022854966 -2604.3073 0 1133000 -2604.3073 -2604.3073 -9.2555392e-05 -7.1002862e-05 -1.4511951e-05 -0.00019215136 -2604.3073 0 1133060 -2604.3073 -2604.3073 -4.0493466e-07 -2.2817461e-06 -5.9662778e-08 1.1266049e-06 -2604.3073 0 Loop time of 3.30588 on 1 procs for 965 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 = -2604.20764825 -2604.30727906 -2604.30727906 Force two-norm initial, final = 18.9716 1.72333e-09 Force max component initial, final = 17.6073 1.52392e-09 Final line search alpha, max atom move = 1 1.52392e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5115 | 2.5115 | 2.5115 | 0.0 | 75.97 Neigh | 0.37379 | 0.37379 | 0.37379 | 0.0 | 11.31 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 3.74 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.03 Other | | 0.2956 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 184 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 : 1133060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133060 -2605.0099 -2605.0099 -5320.8497 -5818.2943 4478.6071 -14622.862 -2605.0099 0 1133100 -2605.0382 -2605.0382 371.4296 245.1667 590.92421 278.19789 -2605.0382 0 1133200 -2605.0398 -2605.0398 111.76732 359.85271 -89.020784 64.470041 -2605.0398 0 1133300 -2605.0398 -2605.0398 -15.071008 35.031385 -74.819997 -5.424412 -2605.0398 0 1133400 -2605.0398 -2605.0398 -3.351794 -1.0094567 -5.783713 -3.2622123 -2605.0398 0 1133500 -2605.0398 -2605.0398 1.7608787 2.7171686 1.1619398 1.4035278 -2605.0398 0 1133600 -2605.0398 -2605.0398 0.0093188504 0.29757355 -0.020949392 -0.2486676 -2605.0398 0 1133700 -2605.0398 -2605.0398 0.0059924649 0.0076513546 0.0015572364 0.0087688036 -2605.0398 0 1133765 -2605.0398 -2605.0398 -1.2450495e-05 -1.5350138e-05 -4.974805e-06 -1.7026543e-05 -2605.0398 0 Loop time of 2.54542 on 1 procs for 705 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 = -2605.00991111 -2605.03981015 -2605.03981015 Force two-norm initial, final = 11.4666 2.50214e-07 Force max component initial, final = 9.76651 5.19485e-08 Final line search alpha, max atom move = 1 5.19485e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8564 | 1.8564 | 1.8564 | 0.0 | 72.93 Neigh | 0.33161 | 0.33161 | 0.33161 | 0.0 | 13.03 Comm | 0.14197 | 0.14197 | 0.14197 | 0.0 | 5.58 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.2144 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 168 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 : 1133765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133765 -2605.0806 -2605.0806 -381.35809 -6805.6685 6153.1658 -491.57159 -2605.0806 0 1133800 -2605.0813 -2605.0813 13.454205 11.693807 15.269901 13.398906 -2605.0813 0 1133900 -2605.0813 -2605.0813 -1.1538349 -5.249018 -1.0407481 2.8282614 -2605.0813 0 1134000 -2605.0813 -2605.0813 -0.35734763 -1.0875529 0.75862142 -0.74311142 -2605.0813 0 1134030 -2605.0813 -2605.0813 -0.2085695 0.52227841 -1.9756615 0.8276746 -2605.0813 0 Loop time of 0.903496 on 1 procs for 265 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 = -2605.08059694 -2605.08132791 -2605.08132791 Force two-norm initial, final = 6.13713 0.00154314 Force max component initial, final = 4.5446 0.00131906 Final line search alpha, max atom move = 1 0.00131906 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6685 | 0.6685 | 0.6685 | 0.0 | 73.99 Neigh | 0.082414 | 0.082414 | 0.082414 | 0.0 | 9.12 Comm | 0.056705 | 0.056705 | 0.056705 | 0.0 | 6.28 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.03 Other | | 0.0955 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134030 -2604.5082 -2604.5082 3949.9903 -7335.5741 7209.9466 11975.598 -2604.5082 0 1134100 -2604.5272 -2604.5272 237.57688 641.90913 405.68564 -334.86412 -2604.5272 0 1134200 -2604.5278 -2604.5278 -8.9637622 -60.708761 51.530502 -17.713027 -2604.5278 0 1134300 -2604.5278 -2604.5278 -54.512675 -63.931512 -11.427497 -88.179015 -2604.5278 0 1134400 -2604.5278 -2604.5278 3.7353579 1.6588372 4.2566127 5.2906238 -2604.5278 0 1134500 -2604.5278 -2604.5278 -0.34563617 -0.31833863 -0.26755953 -0.45101035 -2604.5278 0 1134600 -2604.5278 -2604.5278 -0.27689424 -0.24162542 -0.17527015 -0.41378715 -2604.5278 0 1134700 -2604.5278 -2604.5278 -0.065156332 -0.34247987 0.034270477 0.1127404 -2604.5278 0 1134800 -2604.5278 -2604.5278 0.0087390362 -0.082301764 0.13303211 -0.024513233 -2604.5278 0 1134900 -2604.5278 -2604.5278 0.0020091548 0.00093667944 0.0045541839 0.00053660094 -2604.5278 0 1135000 -2604.5278 -2604.5278 9.7739068e-05 0.00023215836 6.3375219e-05 -2.3163767e-06 -2604.5278 0 1135100 -2604.5278 -2604.5278 7.4476681e-07 -1.222316e-07 1.4908314e-06 8.6570066e-07 -2604.5278 0 1135144 -2604.5278 -2604.5278 -1.4879654e-08 1.0520772e-08 -7.1802371e-08 1.6642637e-08 -2604.5278 0 Loop time of 3.72823 on 1 procs for 1114 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 = -2604.50823903 -2604.52778856 -2604.52778856 Force two-norm initial, final = 10.9342 7.87081e-11 Force max component initial, final = 7.99681 4.79454e-11 Final line search alpha, max atom move = 1 4.79454e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8787 | 2.8787 | 2.8787 | 0.0 | 77.21 Neigh | 0.28648 | 0.28648 | 0.28648 | 0.0 | 7.68 Comm | 0.1886 | 0.1886 | 0.1886 | 0.0 | 5.06 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.03 Other | | 0.3729 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 144 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 : 1135144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135144 -2603.5367 -2603.5367 7139.8447 -6770.6138 7558.4279 20631.72 -2603.5367 0 1135200 -2603.5894 -2603.5894 509.70608 -843.27722 711.18635 1661.2091 -2603.5894 0 1135300 -2603.591 -2603.591 9.9761902 42.260099 -13.007889 0.67636032 -2603.591 0 1135400 -2603.591 -2603.591 -4.197133 -18.074463 9.2254561 -3.7423922 -2603.591 0 1135500 -2603.591 -2603.591 6.9077178 3.4958948 10.643444 6.5838152 -2603.591 0 1135600 -2603.591 -2603.591 -1.1912994 1.9415938 -5.9626003 0.4471082 -2603.591 0 1135700 -2603.591 -2603.591 0.6940532 -0.74043856 0.78266561 2.0399326 -2603.591 0 1135800 -2603.591 -2603.591 -0.099007475 -0.30957644 0.0039219152 0.0086321016 -2603.591 0 1135900 -2603.591 -2603.591 0.0092618793 0.042468375 0.019043929 -0.033726667 -2603.591 0 1136000 -2603.591 -2603.591 0.0024570801 -0.0021570201 0.0042983122 0.0052299482 -2603.591 0 1136013 -2603.591 -2603.591 -0.001139888 -0.0048674796 -0.0022025536 0.0036503691 -2603.591 0 Loop time of 3.3771 on 1 procs for 869 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 = -2603.53673822 -2603.59101244 -2603.59101244 Force two-norm initial, final = 16.1433 5.0632e-06 Force max component initial, final = 13.7788 3.25215e-06 Final line search alpha, max atom move = 1 3.25215e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.487 | 2.487 | 2.487 | 0.0 | 73.64 Neigh | 0.43009 | 0.43009 | 0.43009 | 0.0 | 12.74 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 4.12 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.03 Other | | 0.3196 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 198 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 : 1136013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136013 -2602.4181 -2602.4181 8674.2578 -6166.1999 7251.6408 24937.333 -2602.4181 0 1136100 -2602.4922 -2602.4922 164.98446 280.13776 56.390069 158.42555 -2602.4922 0 1136200 -2602.4929 -2602.4929 17.046517 41.181298 -11.833821 21.792075 -2602.4929 0 1136300 -2602.4929 -2602.4929 3.6082269 -74.141732 23.627443 61.338969 -2602.4929 0 1136400 -2602.4929 -2602.4929 -11.594618 -21.812878 8.6256284 -21.596606 -2602.4929 0 1136500 -2602.4929 -2602.4929 -1.3429953 -1.7150603 0.24702024 -2.5609458 -2602.4929 0 1136508 -2602.4929 -2602.4929 -0.60156844 -0.63330088 -0.0022311745 -1.1691732 -2602.4929 0 Loop time of 2.00117 on 1 procs for 495 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 = -2602.41810408 -2602.49289147 -2602.49289147 Force two-norm initial, final = 18.785 0.00102576 Force max component initial, final = 16.6583 0.000780968 Final line search alpha, max atom move = 1 0.000780968 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5415 | 1.5415 | 1.5415 | 0.0 | 77.03 Neigh | 0.24701 | 0.24701 | 0.24701 | 0.0 | 12.34 Comm | 0.066962 | 0.066962 | 0.066962 | 0.0 | 3.35 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.03 Other | | 0.145 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 146 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 : 1136508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136508 -2601.3238 -2601.3238 8872.3916 -5178.0609 6333.545 25461.691 -2601.3238 0 1136600 -2601.3988 -2601.3988 -362.5451 189.02695 238.87931 -1515.5416 -2601.3988 0 1136700 -2601.3991 -2601.3991 18.456705 -7.0632022 45.867804 16.565512 -2601.3991 0 1136800 -2601.3991 -2601.3991 -7.9051236 -7.8647218 -12.179915 -3.6707334 -2601.3991 0 1136900 -2601.3991 -2601.3991 0.12746153 3.4594385 -5.4494072 2.3723533 -2601.3991 0 1137000 -2601.3991 -2601.3991 -2.205248 -0.082680903 -4.0550956 -2.4779675 -2601.3991 0 1137100 -2601.3991 -2601.3991 0.0037349851 -0.19004516 0.19574483 0.0055052878 -2601.3991 0 1137200 -2601.3991 -2601.3991 0.010745185 0.0091315794 0.039469946 -0.016365972 -2601.3991 0 1137273 -2601.3991 -2601.3991 -9.2204964e-05 5.6473569e-05 7.0529045e-05 -0.00040361751 -2601.3991 0 Loop time of 3.05805 on 1 procs for 765 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.32381259 -2601.39913492 -2601.39913492 Force two-norm initial, final = 18.8243 2.81052e-07 Force max component initial, final = 17.0136 2.69685e-07 Final line search alpha, max atom move = 1 2.69685e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1304 | 2.1304 | 2.1304 | 0.0 | 69.66 Neigh | 0.49326 | 0.49326 | 0.49326 | 0.0 | 16.13 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 3.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.03 Other | | 0.3187 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 196 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 : 1137273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137273 -2600.3545 -2600.3545 7842.3873 -4392.7574 5264.6906 22655.229 -2600.3545 0 1137300 -2600.4088 -2600.4088 -787.65016 -2268.896 499.6407 -593.69515 -2600.4088 0 1137400 -2600.4148 -2600.4148 130.13605 53.389446 250.96612 86.052584 -2600.4148 0 1137500 -2600.4151 -2600.4151 13.251886 38.05565 32.966429 -31.266421 -2600.4151 0 1137600 -2600.4151 -2600.4151 -5.2537356 -6.7988144 -2.783488 -6.1789043 -2600.4151 0 1137700 -2600.4151 -2600.4151 -4.0791819 -6.2571136 -4.8608106 -1.1196214 -2600.4151 0 1137800 -2600.4151 -2600.4151 -0.099756354 0.012819502 -0.16901107 -0.14307749 -2600.4151 0 1137900 -2600.4151 -2600.4151 0.015111207 -0.14614435 -0.071696018 0.26317399 -2600.4151 0 1137920 -2600.4151 -2600.4151 0.11898292 0.17692022 0.06064358 0.11938496 -2600.4151 0 Loop time of 2.60169 on 1 procs for 647 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 = -2600.35445025 -2600.41513549 -2600.41513549 Force two-norm initial, final = 16.6879 0.000165995 Force max component initial, final = 15.1429 0.000118298 Final line search alpha, max atom move = 1 0.000118298 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8923 | 1.8923 | 1.8923 | 0.0 | 72.73 Neigh | 0.3759 | 0.3759 | 0.3759 | 0.0 | 14.45 Comm | 0.099216 | 0.099216 | 0.099216 | 0.0 | 3.81 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.03 Other | | 0.2334 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 198 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 : 1137920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137920 -2599.5574 -2599.5574 6617.0384 -3335.3749 4215.32 18971.17 -2599.5574 0 1138000 -2599.5989 -2599.5989 271.81381 212.91598 170.41522 432.11023 -2599.5989 0 1138100 -2599.5996 -2599.5996 -10.795218 -26.543645 -1.3529229 -4.4890872 -2599.5996 0 1138200 -2599.5996 -2599.5996 0.538587 19.754762 -8.3822449 -9.7567565 -2599.5996 0 1138300 -2599.5996 -2599.5996 1.5564813 -19.641644 4.3848534 19.926235 -2599.5996 0 1138400 -2599.5996 -2599.5996 0.59076969 0.4886462 0.41836853 0.86529433 -2599.5996 0 1138421 -2599.5996 -2599.5996 -0.0081046471 -0.027819098 0.00094363431 0.0025615227 -2599.5996 0 Loop time of 2.08862 on 1 procs for 501 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 = -2599.55742001 -2599.59960915 -2599.59960915 Force two-norm initial, final = 13.8923 2.83736e-05 Force max component initial, final = 12.684 1.86052e-05 Final line search alpha, max atom move = 1 1.86052e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4489 | 1.4489 | 1.4489 | 0.0 | 69.37 Neigh | 0.36893 | 0.36893 | 0.36893 | 0.0 | 17.66 Comm | 0.074044 | 0.074044 | 0.074044 | 0.0 | 3.55 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.03 Other | | 0.196 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 160 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 : 1138421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138421 -2598.9601 -2598.9601 5026.0563 -2447.584 3116.9368 14408.816 -2598.9601 0 1138500 -2598.9838 -2598.9838 -130.19463 -409.82934 -70.975452 90.220908 -2598.9838 0 1138600 -2598.9845 -2598.9845 -10.175766 -31.728629 47.835569 -46.634238 -2598.9845 0 1138700 -2598.9845 -2598.9845 -1.7214457 4.3675421 -2.028282 -7.5035973 -2598.9845 0 1138800 -2598.9845 -2598.9845 -1.0698286 -0.51305069 -0.50303222 -2.193403 -2598.9845 0 1138900 -2598.9845 -2598.9845 -0.20283326 -0.47594085 0.047617316 -0.18017624 -2598.9845 0 1139000 -2598.9845 -2598.9845 -0.022702829 -0.075216369 -0.010919065 0.018026947 -2598.9845 0 1139100 -2598.9845 -2598.9845 -0.005185146 -0.0084020887 -0.0061773762 -0.00097597325 -2598.9845 0 1139200 -2598.9845 -2598.9845 -2.1931587e-05 7.5467795e-05 -8.4215553e-05 -5.7047005e-05 -2598.9845 0 1139300 -2598.9845 -2598.9845 2.6858524e-07 3.5250965e-07 5.4947137e-07 -9.6225312e-08 -2598.9845 0 1139355 -2598.9845 -2598.9845 -8.5717577e-08 2.2184253e-08 -1.128913e-07 -1.6644569e-07 -2598.9845 0 Loop time of 3.31694 on 1 procs for 934 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 = -2598.96014104 -2598.98448346 -2598.98448346 Force two-norm initial, final = 10.5201 1.91842e-10 Force max component initial, final = 9.63594 1.1131e-10 Final line search alpha, max atom move = 1 1.1131e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6144 | 2.6144 | 2.6144 | 0.0 | 78.82 Neigh | 0.21725 | 0.21725 | 0.21725 | 0.0 | 6.55 Comm | 0.077186 | 0.077186 | 0.077186 | 0.0 | 2.33 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.03 Other | | 0.4068 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 103 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 : 1139355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139355 -2598.5738 -2598.5738 3100.1005 -1814.4304 1896.0075 9218.7243 -2598.5738 0 1139400 -2598.5834 -2598.5834 457.6184 1142.1473 -260.299 491.00691 -2598.5834 0 1139500 -2598.584 -2598.584 143.86667 -1.700048 280.46761 152.83245 -2598.584 0 1139600 -2598.584 -2598.584 -1.0078762 2.1127028 1.8072926 -6.9436239 -2598.584 0 1139700 -2598.584 -2598.584 -0.41703814 -0.70364834 2.0433979 -2.590864 -2598.584 0 1139800 -2598.584 -2598.584 0.14586818 -0.081012293 0.48813178 0.030485042 -2598.584 0 1139900 -2598.584 -2598.584 0.015638334 0.019521661 -0.017522391 0.044915731 -2598.584 0 1140000 -2598.584 -2598.584 -0.0078256136 -0.011793526 -0.022260021 0.010576706 -2598.584 0 1140100 -2598.584 -2598.584 -0.001096984 -0.0015101763 -0.00028881626 -0.0014919596 -2598.584 0 1140132 -2598.584 -2598.584 -4.2107622e-06 -6.1703154e-06 -1.7955464e-06 -4.6664248e-06 -2598.584 0 Loop time of 2.79002 on 1 procs for 777 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 = -2598.57375962 -2598.58398445 -2598.58398445 Force two-norm initial, final = 6.75195 5.44579e-09 Force max component initial, final = 6.16621 4.12779e-09 Final line search alpha, max atom move = 1 4.12779e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1758 | 2.1758 | 2.1758 | 0.0 | 77.98 Neigh | 0.24968 | 0.24968 | 0.24968 | 0.0 | 8.95 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 4.60 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.03 Other | | 0.2351 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140132 -2598.4025 -2598.4025 1461.1715 -665.06419 859.13798 4189.4406 -2598.4025 0 1140200 -2598.4046 -2598.4046 210.8755 247.82115 122.92211 261.88324 -2598.4046 0 1140300 -2598.4046 -2598.4046 -3.6076829 -4.0363119 -3.273666 -3.5130707 -2598.4046 0 1140400 -2598.4046 -2598.4046 -2.0910364 -0.48432196 -6.209512 0.42072459 -2598.4046 0 1140500 -2598.4046 -2598.4046 0.0047320987 0.32662563 0.2746449 -0.58707423 -2598.4046 0 1140600 -2598.4046 -2598.4046 0.00075065404 -0.0029827552 0.0039306255 0.0013040919 -2598.4046 0 1140700 -2598.4046 -2598.4046 3.010655e-06 4.6042526e-06 1.5813013e-05 -1.1385301e-05 -2598.4046 0 1140800 -2598.4046 -2598.4046 -5.4919847e-09 2.8717709e-07 1.19876e-07 -4.2352905e-07 -2598.4046 0 1140853 -2598.4046 -2598.4046 3.5871915e-07 -3.4151626e-08 1.5471351e-07 9.5559556e-07 -2598.4046 0 Loop time of 2.55433 on 1 procs for 721 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 = -2598.40250324 -2598.40462208 -2598.40462208 Force two-norm initial, final = 3.04779 6.49941e-10 Force max component initial, final = 2.80256 6.39251e-10 Final line search alpha, max atom move = 1 6.39251e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9271 | 1.9271 | 1.9271 | 0.0 | 75.45 Neigh | 0.2103 | 0.2103 | 0.2103 | 0.0 | 8.23 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 6.23 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.03 Other | | 0.2567 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140853 -2598.4463 -2598.4463 -312.11334 155.03823 -180.73582 -910.64243 -2598.4463 0 1140900 -2598.4464 -2598.4464 -1.3713989 12.994149 -21.596523 4.4881774 -2598.4464 0 1141000 -2598.4464 -2598.4464 1.6684074 1.3801312 2.2512799 1.373811 -2598.4464 0 1141100 -2598.4464 -2598.4464 0.24743366 0.0085585941 0.256014 0.47772838 -2598.4464 0 1141153 -2598.4464 -2598.4464 0.032833787 -0.048551952 0.043366194 0.10368712 -2598.4464 0 Loop time of 1.3031 on 1 procs for 300 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 = -2598.44631304 -2598.44641247 -2598.44641247 Force two-norm initial, final = 0.661617 8.81841e-05 Force max component initial, final = 0.609216 6.93663e-05 Final line search alpha, max atom move = 1 6.93663e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 77.08 Neigh | 0.13157 | 0.13157 | 0.13157 | 0.0 | 10.10 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 1.69 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.03 Other | | 0.1446 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 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 : 1141153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141153 -2598.706 -2598.706 -2072.2345 973.50102 -1223.2856 -5966.919 -2598.706 0 1141200 -2598.7102 -2598.7102 71.600901 174.27444 12.248064 28.280196 -2598.7102 0 1141300 -2598.7103 -2598.7103 -48.991759 -27.645626 -76.344263 -42.985387 -2598.7103 0 1141400 -2598.7103 -2598.7103 22.563588 26.499269 40.15637 1.0351265 -2598.7103 0 1141500 -2598.7103 -2598.7103 -1.187929 -5.6554238 2.3519175 -0.2602808 -2598.7103 0 1141600 -2598.7103 -2598.7103 0.089359692 -0.51967354 0.015728379 0.77202424 -2598.7103 0 1141688 -2598.7103 -2598.7103 0.12538721 -0.48989547 0.22415427 0.64190282 -2598.7103 0 Loop time of 2.12687 on 1 procs for 535 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 = -2598.70603406 -2598.71034535 -2598.71034535 Force two-norm initial, final = 4.33433 0.000619978 Force max component initial, final = 3.9918 0.000429428 Final line search alpha, max atom move = 1 0.000429428 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5542 | 1.5542 | 1.5542 | 0.0 | 73.07 Neigh | 0.31162 | 0.31162 | 0.31162 | 0.0 | 14.65 Comm | 0.056835 | 0.056835 | 0.056835 | 0.0 | 2.67 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.03 Other | | 0.2034 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 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 : 1141688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141688 -2599.1802 -2599.1802 -3442.5109 2001.5941 -1980.7866 -10348.34 -2599.1802 0 1141700 -2599.1915 -2599.1915 -1812.3857 -1067.4019 -1525.5661 -2844.189 -2599.1915 0 1141800 -2599.1941 -2599.1941 -63.657048 -78.9838 -36.69065 -75.296694 -2599.1941 0 1141900 -2599.1941 -2599.1941 -24.060777 -19.838802 40.760828 -93.104355 -2599.1941 0 1142000 -2599.1941 -2599.1941 -0.27799057 -0.048416275 -0.48288509 -0.30267034 -2599.1941 0 1142100 -2599.1941 -2599.1941 0.1133975 0.19713706 -0.59736234 0.74041779 -2599.1941 0 1142200 -2599.1941 -2599.1941 -0.050700474 -0.050345265 -0.053620328 -0.04813583 -2599.1941 0 1142300 -2599.1941 -2599.1941 0.0030281514 0.0016782433 0.0021317979 0.005274413 -2599.1941 0 1142400 -2599.1941 -2599.1941 -4.1689696e-06 9.6227669e-06 -1.467859e-05 -7.4510863e-06 -2599.1941 0 1142481 -2599.1941 -2599.1941 -3.2487856e-08 2.9488771e-08 -7.4198276e-08 -5.2754063e-08 -2599.1941 0 Loop time of 2.96181 on 1 procs for 793 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 = -2599.1801755 -2599.19408738 -2599.19408738 Force two-norm initial, final = 7.56116 1.32247e-10 Force max component initial, final = 6.92235 4.96275e-11 Final line search alpha, max atom move = 1 4.96275e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2669 | 2.2669 | 2.2669 | 0.0 | 76.54 Neigh | 0.23371 | 0.23371 | 0.23371 | 0.0 | 7.89 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 4.00 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.03 Other | | 0.3416 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 107 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 : 1142481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142481 -2599.8598 -2599.8598 -5127.4865 2611.167 -3157.1723 -14836.454 -2599.8598 0 1142500 -2599.885 -2599.885 576.77836 781.55549 620.1386 328.641 -2599.885 0 1142600 -2599.8884 -2599.8884 -89.024094 -33.253789 112.81376 -346.63225 -2599.8884 0 1142700 -2599.8885 -2599.8885 2.8896798 -1.2106485 14.402053 -4.5223648 -2599.8885 0 1142800 -2599.8885 -2599.8885 15.334376 28.536464 4.5358047 12.930858 -2599.8885 0 1142900 -2599.8885 -2599.8885 -0.40692371 -0.37861919 -0.63246039 -0.20969156 -2599.8885 0 1143000 -2599.8885 -2599.8885 0.00032214 0.00027997589 -0.0010423907 0.0017288348 -2599.8885 0 1143100 -2599.8885 -2599.8885 1.0515485e-06 5.4679176e-07 2.9107198e-07 2.3167817e-06 -2599.8885 0 1143117 -2599.8885 -2599.8885 -6.6850162e-06 -8.598242e-06 -6.8091962e-06 -4.6476106e-06 -2599.8885 0 Loop time of 2.53904 on 1 procs for 636 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 = -2599.8598485 -2599.88849543 -2599.88849543 Force two-norm initial, final = 10.8386 8.49609e-09 Force max component initial, final = 9.92323 5.74941e-09 Final line search alpha, max atom move = 1 5.74941e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8294 | 1.8294 | 1.8294 | 0.0 | 72.05 Neigh | 0.33366 | 0.33366 | 0.33366 | 0.0 | 13.14 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 4.63 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.03 Other | | 0.2576 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62763 ave 62763 max 62763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62763 Ave neighs/atom = 541.06 Neighbor list builds = 172 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 : 1143117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143117 -2600.7275 -2600.7275 -6456.9371 3401.8086 -4169.446 -18603.174 -2600.7275 0 1143200 -2600.773 -2600.773 107.03272 33.17618 192.0522 95.869781 -2600.773 0 1143300 -2600.7733 -2600.7733 2.234952 49.357148 33.60613 -76.258423 -2600.7733 0 1143400 -2600.7734 -2600.7734 -1.6187042 -10.081141 35.466835 -30.241807 -2600.7734 0 1143500 -2600.7734 -2600.7734 -1.1507061 -1.3075803 -1.7199509 -0.42458717 -2600.7734 0 1143600 -2600.7734 -2600.7734 -1.1664496 -2.8463388 -0.19260017 -0.46040995 -2600.7734 0 1143700 -2600.7734 -2600.7734 -0.30069104 -0.1530725 -0.68365405 -0.065346569 -2600.7734 0 1143800 -2600.7734 -2600.7734 -0.14475533 -0.34368304 0.058000745 -0.14858369 -2600.7734 0 1143900 -2600.7734 -2600.7734 0.0057628365 0.020472138 -0.0057292301 0.002545602 -2600.7734 0 1144000 -2600.7734 -2600.7734 7.07109e-05 0.00019877844 -0.00017541043 0.00018876468 -2600.7734 0 1144100 -2600.7734 -2600.7734 1.3297919e-08 4.2164224e-08 1.8473779e-07 -1.8700826e-07 -2600.7734 0 1144200 -2600.7734 -2600.7734 -9.3709766e-08 -3.6671383e-08 3.8366579e-08 -2.8282449e-07 -2600.7734 0 1144201 -2600.7734 -2600.7734 2.2271458e-07 2.9869379e-07 1.9811119e-07 1.7133877e-07 -2600.7734 0 Loop time of 4.1449 on 1 procs for 1084 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 = -2600.72750644 -2600.77336778 -2600.77336778 Force two-norm initial, final = 13.6348 2.92753e-10 Force max component initial, final = 12.44 1.99673e-10 Final line search alpha, max atom move = 1 1.99673e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.194 | 3.194 | 3.194 | 0.0 | 77.06 Neigh | 0.46987 | 0.46987 | 0.46987 | 0.0 | 11.34 Comm | 0.14555 | 0.14555 | 0.14555 | 0.0 | 3.51 Output | 0.012501 | 0.012501 | 0.012501 | 0.0 | 0.30 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.03 Other | | 0.3217 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62731 ave 62731 max 62731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62731 Ave neighs/atom = 540.784 Neighbor list builds = 191 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 : 1144201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144201 -2601.7481 -2601.7481 -7400.4965 4039.7451 -5082.7755 -21158.459 -2601.7481 0 1144300 -2601.8098 -2601.8098 -233.60553 -255.57334 -145.61885 -299.62439 -2601.8098 0 1144400 -2601.8101 -2601.8101 9.7200929 62.074488 -10.655146 -22.259064 -2601.8101 0 1144500 -2601.8101 -2601.8101 24.114732 -42.717154 79.214615 35.846736 -2601.8101 0 1144600 -2601.8101 -2601.8101 -8.7856049 -18.323795 -1.9617972 -6.0712222 -2601.8101 0 1144700 -2601.8101 -2601.8101 2.171089 3.0200285 -0.29527342 3.7885118 -2601.8101 0 1144800 -2601.8101 -2601.8101 0.21365978 0.34616884 0.25659798 0.03821251 -2601.8101 0 1144900 -2601.8101 -2601.8101 0.0036622823 -0.0024121017 0.005214118 0.0081848307 -2601.8101 0 1145000 -2601.8101 -2601.8101 4.3629901e-06 -2.0283425e-05 3.1530631e-05 1.8417642e-06 -2601.8101 0 1145063 -2601.8101 -2601.8101 3.5827997e-07 5.3679496e-07 3.6548218e-07 1.7256276e-07 -2601.8101 0 Loop time of 3.2296 on 1 procs for 862 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 = -2601.7480942 -2601.81011628 -2601.81011628 Force two-norm initial, final = 15.599 4.51667e-10 Force max component initial, final = 14.1451 3.58725e-10 Final line search alpha, max atom move = 1 3.58725e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.393 | 2.393 | 2.393 | 0.0 | 74.10 Neigh | 0.38691 | 0.38691 | 0.38691 | 0.0 | 11.98 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 3.30 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.3419 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62819 ave 62819 max 62819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62819 Ave neighs/atom = 541.543 Neighbor list builds = 169 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 : 1145063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145063 -2602.855 -2602.855 -7844.907 4911.1166 -5860.583 -22585.255 -2602.855 0 1145100 -2602.9211 -2602.9211 384.5138 569.76835 332.24853 251.52451 -2602.9211 0 1145200 -2602.9257 -2602.9257 -74.610804 -2.7912469 -156.63507 -64.406096 -2602.9257 0 1145300 -2602.9258 -2602.9258 -33.362869 -6.8216119 -51.605451 -41.661544 -2602.9258 0 1145400 -2602.9258 -2602.9258 -10.94544 -17.128851 0.16891298 -15.876383 -2602.9258 0 1145500 -2602.9258 -2602.9258 -0.0076454899 2.801905 0.088543108 -2.9133846 -2602.9258 0 1145600 -2602.9258 -2602.9258 0.00017588021 0.00067388329 0.00015896065 -0.00030520331 -2602.9258 0 1145700 -2602.9258 -2602.9258 1.127479e-05 8.334871e-06 3.3502388e-05 -8.0128879e-06 -2602.9258 0 Loop time of 2.53337 on 1 procs for 637 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 = -2602.85498875 -2602.92578379 -2602.92578379 Force two-norm initial, final = 16.7857 2.56671e-08 Force max component initial, final = 15.0945 2.23858e-08 Final line search alpha, max atom move = 1 2.23858e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.671 | 1.671 | 1.671 | 0.0 | 65.96 Neigh | 0.50784 | 0.50784 | 0.50784 | 0.0 | 20.05 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 5.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.03 Other | | 0.2081 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 188 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 : 1145700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145700 -2603.9279 -2603.9279 -7276.0662 5766.5363 -6480.4383 -21114.296 -2603.9279 0 1145800 -2603.992 -2603.992 481.50841 649.44436 738.86035 56.220518 -2603.992 0 1145900 -2603.9923 -2603.9923 -20.824362 -27.200323 -28.105317 -7.167445 -2603.9923 0 1146000 -2603.9923 -2603.9923 -11.476485 -38.631725 32.343461 -28.141191 -2603.9923 0 1146100 -2603.9923 -2603.9923 11.519211 66.136948 13.202918 -44.782234 -2603.9923 0 1146200 -2603.9923 -2603.9923 4.1634849 5.2948371 3.9452529 3.2503646 -2603.9923 0 1146300 -2603.9923 -2603.9923 -0.078856284 -0.34147227 0.20385149 -0.098948073 -2603.9923 0 1146345 -2603.9923 -2603.9923 0.057536193 0.07994896 0.04195563 0.05070399 -2603.9923 0 Loop time of 2.75012 on 1 procs for 645 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 = -2603.92791561 -2603.99231829 -2603.99231829 Force two-norm initial, final = 16.0631 8.54222e-05 Force max component initial, final = 14.1071 5.33921e-05 Final line search alpha, max atom move = 1 5.33921e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 70.37 Neigh | 0.45369 | 0.45369 | 0.45369 | 0.0 | 16.50 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 4.56 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.03 Other | | 0.2349 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62827 ave 62827 max 62827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62827 Ave neighs/atom = 541.612 Neighbor list builds = 230 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 : 1146345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146345 -2604.7818 -2604.7818 -5798.5116 6236.614 -6870.2587 -16761.89 -2604.7818 0 1146400 -2604.8207 -2604.8207 -89.813562 106.80347 115.71876 -491.96291 -2604.8207 0 1146500 -2604.8218 -2604.8218 -30.97422 -112.28526 7.5284776 11.834122 -2604.8218 0 1146600 -2604.8218 -2604.8218 -2.6686118 -3.6598706 -10.572145 6.2261803 -2604.8218 0 1146700 -2604.8218 -2604.8218 0.090337638 -0.018645031 0.29295988 -0.0033019338 -2604.8218 0 1146800 -2604.8218 -2604.8218 0.5386585 0.63510966 0.22133305 0.7595328 -2604.8218 0 1146900 -2604.8218 -2604.8218 0.014797221 0.045450847 0.025834141 -0.026893325 -2604.8218 0 1147000 -2604.8218 -2604.8218 0.0025472666 0.0016603618 0.0026176598 0.0033637782 -2604.8218 0 1147100 -2604.8218 -2604.8218 -2.9708605e-07 -1.5231889e-06 1.1945365e-06 -5.6260579e-07 -2604.8218 0 1147130 -2604.8218 -2604.8218 1.3625711e-07 7.2785628e-08 4.3788258e-08 2.9219745e-07 -2604.8218 0 Loop time of 2.94415 on 1 procs for 785 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 = -2604.78183541 -2604.82179288 -2604.82179288 Force two-norm initial, final = 13.4021 2.11211e-10 Force max component initial, final = 11.196 1.95184e-10 Final line search alpha, max atom move = 1 1.95184e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1177 | 2.1177 | 2.1177 | 0.0 | 71.93 Neigh | 0.41522 | 0.41522 | 0.41522 | 0.0 | 14.10 Comm | 0.073249 | 0.073249 | 0.073249 | 0.0 | 2.49 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.03 Other | | 0.3368 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 156 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 : 1147130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147130 -2605.1759 -2605.1759 -2506.2643 6709.8967 -6603.4318 -7625.2578 -2605.1759 0 1147200 -2605.1845 -2605.1845 10.980245 290.14202 -284.19174 26.990452 -2605.1845 0 1147300 -2605.1847 -2605.1847 -15.010297 -28.601258 -40.181376 23.751744 -2605.1847 0 1147400 -2605.1847 -2605.1847 6.3103779 9.4367839 16.533125 -7.0387757 -2605.1847 0 1147500 -2605.1847 -2605.1847 12.058096 8.6592082 14.948299 12.566781 -2605.1847 0 1147600 -2605.1847 -2605.1847 -1.9555515 -1.6020801 -1.5135414 -2.751033 -2605.1847 0 1147700 -2605.1847 -2605.1847 -1.2062641 -1.4338596 -0.98075011 -1.2041826 -2605.1847 0 1147800 -2605.1847 -2605.1847 -0.27156259 -0.14608577 -0.35942079 -0.30918121 -2605.1847 0 1147831 -2605.1847 -2605.1847 0.26604316 0.57271454 0.13429169 0.091123257 -2605.1847 0 Loop time of 2.66054 on 1 procs for 701 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 = -2605.17588167 -2605.18469499 -2605.18469499 Force two-norm initial, final = 8.29366 0.000562371 Force max component initial, final = 5.09219 0.000382354 Final line search alpha, max atom move = 1 0.000382354 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9147 | 1.9147 | 1.9147 | 0.0 | 71.97 Neigh | 0.31606 | 0.31606 | 0.31606 | 0.0 | 11.88 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 5.42 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.03 Other | | 0.2845 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 156 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 : 1147831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147831 -2604.8912 -2604.8912 2250.5177 6652.1988 -5681.2485 5780.6028 -2604.8912 0 1147900 -2604.896 -2604.896 19.819808 24.141514 16.166524 19.151388 -2604.896 0 1148000 -2604.8961 -2604.8961 -3.1683172 -8.3873333 5.2853979 -6.4030162 -2604.8961 0 1148100 -2604.8961 -2604.8961 -6.0339461 -3.832194 -6.6557022 -7.613942 -2604.8961 0 1148200 -2604.8961 -2604.8961 0.22759275 0.91642399 0.48070033 -0.71434607 -2604.8961 0 1148300 -2604.8961 -2604.8961 0.0074879949 0.066163459 0.020613888 -0.064313362 -2604.8961 0 1148400 -2604.8961 -2604.8961 -0.00031138243 -0.0012482023 -0.0014200419 0.0017340969 -2604.8961 0 1148500 -2604.8961 -2604.8961 1.2317881e-05 9.1434337e-06 1.3327024e-05 1.4483183e-05 -2604.8961 0 1148516 -2604.8961 -2604.8961 -5.4586655e-07 -7.0237366e-07 -8.6164728e-07 -7.3578711e-08 -2604.8961 0 Loop time of 2.29393 on 1 procs for 685 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 = -2604.89119988 -2604.8960955 -2604.8960955 Force two-norm initial, final = 7.13724 1.948e-09 Force max component initial, final = 4.44199 5.75489e-10 Final line search alpha, max atom move = 1 5.75489e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7231 | 1.7231 | 1.7231 | 0.0 | 75.12 Neigh | 0.26159 | 0.26159 | 0.26159 | 0.0 | 11.40 Comm | 0.092028 | 0.092028 | 0.092028 | 0.0 | 4.01 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.04 Other | | 0.2161 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148516 -2603.8661 -2603.8661 7627.5787 5897.2865 -4209.0441 21194.494 -2603.8661 0 1148600 -2603.9215 -2603.9215 -178.13392 -118.43433 -80.280828 -335.68661 -2603.9215 0 1148700 -2603.9219 -2603.9219 -29.961691 -61.708001 -20.322736 -7.8543359 -2603.9219 0 1148800 -2603.9219 -2603.9219 -2.4342385 -19.193749 -4.825792 16.716825 -2603.9219 0 1148900 -2603.9219 -2603.9219 -1.5526837 -1.8330743 -1.1511782 -1.6737985 -2603.9219 0 1148948 -2603.9219 -2603.9219 -0.11450871 -0.12824228 -0.1546661 -0.060617749 -2603.9219 0 Loop time of 2.03711 on 1 procs for 432 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 = -2603.86611758 -2603.92193922 -2603.92193922 Force two-norm initial, final = 15.794 0.000175207 Force max component initial, final = 14.1536 0.000103321 Final line search alpha, max atom move = 1 0.000103321 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2859 | 1.2859 | 1.2859 | 0.0 | 63.13 Neigh | 0.51099 | 0.51099 | 0.51099 | 0.0 | 25.08 Comm | 0.077971 | 0.077971 | 0.077971 | 0.0 | 3.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.03 Other | | 0.1615 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 214 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 : 1148948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148948 -2602.2656 -2602.2656 12364.963 4633.5208 -2525.219 34986.587 -2602.2656 0 1149000 -2602.4006 -2602.4006 -454.98202 -815.97744 -714.22848 165.25988 -2602.4006 0 1149100 -2602.4079 -2602.4079 -72.416066 -215.08986 72.760998 -74.919341 -2602.4079 0 1149200 -2602.408 -2602.408 38.038376 32.308905 -33.512414 115.31864 -2602.408 0 1149300 -2602.408 -2602.408 -1.0556948 4.9527159 -8.1031755 -0.016624778 -2602.408 0 1149400 -2602.408 -2602.408 3.7837446 1.0768746 4.7890908 5.4852683 -2602.408 0 1149500 -2602.408 -2602.408 0.07557822 0.12901994 0.0027741617 0.094940558 -2602.408 0 1149600 -2602.408 -2602.408 0.12185779 0.14573577 0.23352844 -0.013690831 -2602.408 0 1149700 -2602.408 -2602.408 0.0020224428 -0.0038501356 -0.0010402413 0.010957705 -2602.408 0 1149800 -2602.408 -2602.408 3.4195098e-07 9.9578313e-06 -8.53772e-06 -3.9425843e-07 -2602.408 0 1149818 -2602.408 -2602.408 9.1341167e-06 9.4272864e-06 7.4642696e-06 1.0510794e-05 -2602.408 0 Loop time of 1.84158 on 1 procs for 870 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 = -2602.26558522 -2602.40796503 -2602.40796503 Force two-norm initial, final = 25.0429 1.07658e-08 Force max component initial, final = 23.3698 7.02021e-09 Final line search alpha, max atom move = 1 7.02021e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 72.46 Neigh | 0.25938 | 0.25938 | 0.25938 | 0.0 | 14.08 Comm | 0.068481 | 0.068481 | 0.068481 | 0.0 | 3.72 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.06 Other | | 0.178 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 202 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 : 1149818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149818 -2600.3775 -2600.3775 15116.065 2599.2624 -1342.9957 44091.929 -2600.3775 0 1149900 -2600.5877 -2600.5877 -238.56817 213.16359 -920.65567 -8.2124297 -2600.5877 0 1150000 -2600.5918 -2600.5918 -105.68081 48.645491 -439.66761 73.979688 -2600.5918 0 1150100 -2600.5918 -2600.5918 -20.471588 -5.7837944 -28.616097 -27.014871 -2600.5918 0 1150200 -2600.5919 -2600.5919 -10.520736 0.84675147 -1.5050621 -30.903897 -2600.5919 0 1150300 -2600.5919 -2600.5919 0.86744416 4.0787581 -3.0102409 1.5338153 -2600.5919 0 1150400 -2600.5919 -2600.5919 -3.9999726 -3.4346305 -2.4360338 -6.1292533 -2600.5919 0 1150500 -2600.5919 -2600.5919 -0.079251386 -0.075133728 -0.15031106 -0.012309366 -2600.5919 0 1150600 -2600.5919 -2600.5919 7.491553e-06 -1.849741e-05 5.688004e-05 -1.5907971e-05 -2600.5919 0 1150618 -2600.5919 -2600.5919 0.00014008927 6.049851e-05 0.0002461426 0.00011362669 -2600.5919 0 Loop time of 3.08144 on 1 procs for 800 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 = -2600.37750328 -2600.59185189 -2600.59185189 Force two-norm initial, final = 31.2687 1.87188e-07 Force max component initial, final = 29.4637 1.64561e-07 Final line search alpha, max atom move = 1 1.64561e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1483 | 2.1483 | 2.1483 | 0.0 | 69.72 Neigh | 0.46529 | 0.46529 | 0.46529 | 0.0 | 15.10 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 3.92 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.3458 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 220 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 : 1150618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150618 -2598.4507 -2598.4507 16027.815 773.46679 -236.22727 47546.204 -2598.4507 0 1150700 -2598.6909 -2598.6909 113.68539 -553.38338 147.84909 746.59045 -2598.6909 0 1150800 -2598.6937 -2598.6937 15.764561 -53.183179 -263.3655 363.84236 -2598.6937 0 1150900 -2598.6938 -2598.6938 -12.659102 -12.798768 -17.32538 -7.8531589 -2598.6938 0 1151000 -2598.6938 -2598.6938 10.768214 -5.0551897 51.334362 -13.974532 -2598.6938 0 1151100 -2598.6938 -2598.6938 -12.632732 -32.960031 -25.186619 20.248455 -2598.6938 0 1151200 -2598.6938 -2598.6938 -0.86141812 -0.92826611 -0.92348534 -0.73250291 -2598.6938 0 1151300 -2598.6938 -2598.6938 -0.010151824 -0.028843582 -0.086728516 0.085116626 -2598.6938 0 1151400 -2598.6938 -2598.6938 -0.042785979 -0.051877316 -0.0152119 -0.06126872 -2598.6938 0 1151493 -2598.6938 -2598.6938 8.037457e-05 0.00060686614 -0.00018227697 -0.00018346546 -2598.6938 0 Loop time of 3.49991 on 1 procs for 875 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 = -2598.45074059 -2598.69381374 -2598.69381374 Force two-norm initial, final = 33.6408 5.14086e-07 Force max component initial, final = 31.7879 4.06005e-07 Final line search alpha, max atom move = 1 4.06005e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4322 | 2.4322 | 2.4322 | 0.0 | 69.49 Neigh | 0.63272 | 0.63272 | 0.63272 | 0.0 | 18.08 Comm | 0.14888 | 0.14888 | 0.14888 | 0.0 | 4.25 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.03 Other | | 0.2847 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 242 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 : 1151493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151493 -2596.6343 -2596.6343 15633.888 -538.52731 332.73112 47107.461 -2596.6343 0 1151500 -2596.795 -2596.795 6288.1034 5047.9086 3455.9305 10360.471 -2596.795 0 1151600 -2596.8674 -2596.8674 -1325.0458 -218.86906 -2208.5578 -1547.7105 -2596.8674 0 1151700 -2596.8681 -2596.8681 -22.384093 5.6764535 -133.85477 61.02604 -2596.8681 0 1151800 -2596.8681 -2596.8681 82.229988 118.39678 26.791639 101.50154 -2596.8681 0 1151900 -2596.8681 -2596.8681 -1.5592475 -45.638752 22.610729 18.350281 -2596.8681 0 1152000 -2596.8681 -2596.8681 -3.5785667 -6.2276936 1.3490871 -5.8570936 -2596.8681 0 1152100 -2596.8681 -2596.8681 -0.25901245 -1.0191194 -2.5086863 2.7507684 -2596.8681 0 1152200 -2596.8681 -2596.8681 -0.096268333 -0.45385634 -0.41859966 0.583651 -2596.8681 0 1152300 -2596.8681 -2596.8681 -0.40337886 0.16857756 -1.5036566 0.12494244 -2596.8681 0 1152400 -2596.8681 -2596.8681 -0.065941039 0.21341637 0.037813788 -0.44905328 -2596.8681 0 1152500 -2596.8681 -2596.8681 0.0079339793 0.029739299 -0.061347481 0.05541012 -2596.8681 0 1152600 -2596.8681 -2596.8681 -0.016933226 -0.016147339 -0.016328547 -0.018323792 -2596.8681 0 1152700 -2596.8681 -2596.8681 -1.1478691e-07 -4.157166e-07 -9.2895468e-07 1.0003106e-06 -2596.8681 0 1152719 -2596.8681 -2596.8681 2.6109099e-06 -1.643499e-06 6.1681818e-06 3.3080469e-06 -2596.8681 0 Loop time of 4.44689 on 1 procs for 1226 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 = -2596.63428644 -2596.86809441 -2596.86809441 Force two-norm initial, final = 33.2921 5.87984e-09 Force max component initial, final = 31.5119 4.12818e-09 Final line search alpha, max atom move = 1 4.12818e-09 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3218 | 3.3218 | 3.3218 | 0.0 | 74.70 Neigh | 0.54692 | 0.54692 | 0.54692 | 0.0 | 12.30 Comm | 0.18855 | 0.18855 | 0.18855 | 0.0 | 4.24 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.03 Other | | 0.3878 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 254 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 : 1152719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152719 -2594.9985 -2594.9985 14430.879 -1464.2816 635.75921 44121.16 -2594.9985 0 1152800 -2595.1989 -2595.1989 -2934.5205 -6035.8298 -3084.6254 316.89387 -2595.1989 0 1152900 -2595.2011 -2595.2011 13.218097 -28.356177 43.790868 24.219601 -2595.2011 0 1153000 -2595.2011 -2595.2011 18.328806 -11.32746 27.306586 39.007293 -2595.2011 0 1153100 -2595.2011 -2595.2011 1.5677959 -4.3868067 1.81051 7.2796845 -2595.2011 0 1153195 -2595.2011 -2595.2011 0.85285429 2.2304694 1.6405017 -1.3124082 -2595.2011 0 Loop time of 2.0201 on 1 procs for 476 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 = -2594.99851105 -2595.20114667 -2595.20114667 Force two-norm initial, final = 31.1542 0.00220681 Force max component initial, final = 29.5307 0.00149382 Final line search alpha, max atom move = 1 0.00149382 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3673 | 1.3673 | 1.3673 | 0.0 | 67.68 Neigh | 0.4327 | 0.4327 | 0.4327 | 0.0 | 21.42 Comm | 0.073402 | 0.073402 | 0.073402 | 0.0 | 3.63 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.03 Other | | 0.146 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 191 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 : 1153195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153195 -2595.6498 -2595.6498 -3450.0795 -802.9768 1139.9402 -10687.202 -2595.6498 0 1153200 -2595.6591 -2595.6591 -3545.5445 -1982.362 -1025.3955 -7628.8762 -2595.6591 0 1153300 -2595.6643 -2595.6643 -458.62372 -67.777832 -490.21957 -817.87377 -2595.6643 0 1153400 -2595.6643 -2595.6643 -12.263773 -7.2580351 -11.725174 -17.808109 -2595.6643 0 1153500 -2595.6643 -2595.6643 -15.887763 -22.930541 -3.4288419 -21.303906 -2595.6643 0 1153600 -2595.6643 -2595.6643 -0.27259533 -0.07597473 -0.59945659 -0.14235468 -2595.6643 0 1153700 -2595.6643 -2595.6643 -0.031182449 0.066283504 -0.031349133 -0.12848172 -2595.6643 0 1153800 -2595.6643 -2595.6643 -0.0020016933 -0.023225888 -0.089698494 0.1069193 -2595.6643 0 1153811 -2595.6643 -2595.6643 0.052013449 0.051259779 0.037546571 0.067233999 -2595.6643 0 Loop time of 2.53016 on 1 procs for 616 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 = -2595.64984051 -2595.66434522 -2595.66434522 Force two-norm initial, final = 7.60474 6.27021e-05 Force max component initial, final = 7.15693 4.50252e-05 Final line search alpha, max atom move = 1 4.50252e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7195 | 1.7195 | 1.7195 | 0.0 | 67.96 Neigh | 0.41961 | 0.41961 | 0.41961 | 0.0 | 16.58 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 5.10 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.03 Other | | 0.2609 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 166 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 : 1153811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153811 -2594.0417 -2594.0417 12867.465 -1903.0098 1001.2533 39504.153 -2594.0417 0 1153900 -2594.2007 -2594.2007 -303.65102 -339.92852 -304.45806 -266.56647 -2594.2007 0 1154000 -2594.2018 -2594.2018 -41.299499 88.552978 -100.40393 -112.04755 -2594.2018 0 1154100 -2594.2019 -2594.2019 8.0430756 -7.8354742 15.185421 16.77928 -2594.2019 0 1154200 -2594.2019 -2594.2019 -2.9370563 -5.056126 -9.1373503 5.3823075 -2594.2019 0 1154300 -2594.2019 -2594.2019 1.4522906 1.7163784 2.2539606 0.38653286 -2594.2019 0 1154400 -2594.2019 -2594.2019 1.1557622 0.32945736 1.3070683 1.830761 -2594.2019 0 1154500 -2594.2019 -2594.2019 0.58980024 -0.33559587 0.65717729 1.4478193 -2594.2019 0 1154600 -2594.2019 -2594.2019 0.15861131 0.13955104 0.19312403 0.14315887 -2594.2019 0 1154687 -2594.2019 -2594.2019 0.0094131136 -0.045234104 0.017012837 0.056460609 -2594.2019 0 Loop time of 2.39876 on 1 procs for 876 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 = -2594.04167001 -2594.20193852 -2594.20193852 Force two-norm initial, final = 27.8694 5.9814e-05 Force max component initial, final = 26.4508 3.78036e-05 Final line search alpha, max atom move = 1 3.78036e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7189 | 1.7189 | 1.7189 | 0.0 | 71.66 Neigh | 0.34665 | 0.34665 | 0.34665 | 0.0 | 14.45 Comm | 0.083539 | 0.083539 | 0.083539 | 0.0 | 3.48 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.04 Other | | 0.2484 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 205 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 : 1154687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154687 -2592.8305 -2592.8305 10747.781 -2370.9133 952.70143 33661.556 -2592.8305 0 1154700 -2592.9282 -2592.9282 3005.7408 5173.2687 -3850.3108 7694.2646 -2592.9282 0 1154800 -2592.9499 -2592.9499 376.72842 1492.0853 312.50503 -674.40503 -2592.9499 0 1154900 -2592.9501 -2592.9501 18.862649 93.787293 -5.5264535 -31.672893 -2592.9501 0 1155000 -2592.9502 -2592.9502 55.392959 17.725828 32.185495 116.26756 -2592.9502 0 1155100 -2592.9502 -2592.9502 -0.097144207 1.4581864 0.69777537 -2.4473944 -2592.9502 0 1155200 -2592.9502 -2592.9502 -1.1902352 -1.5679759 -0.62848321 -1.3742465 -2592.9502 0 1155300 -2592.9502 -2592.9502 -0.021272638 -0.015379004 -0.025832087 -0.022606822 -2592.9502 0 1155400 -2592.9502 -2592.9502 -3.303286e-05 0.0026683515 -0.00058135489 -0.0021860952 -2592.9502 0 1155500 -2592.9502 -2592.9502 1.5751164e-07 1.1194496e-07 3.4107204e-07 1.9517913e-08 -2592.9502 0 1155501 -2592.9502 -2592.9502 -1.1736774e-05 -8.240863e-06 -1.4142624e-05 -1.2826835e-05 -2592.9502 0 Loop time of 3.50754 on 1 procs for 814 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 = -2592.83049032 -2592.95016148 -2592.95016148 Force two-norm initial, final = 23.7952 1.40204e-08 Force max component initial, final = 22.5499 9.47776e-09 Final line search alpha, max atom move = 1 9.47776e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5152 | 2.5152 | 2.5152 | 0.0 | 71.71 Neigh | 0.49257 | 0.49257 | 0.49257 | 0.0 | 14.04 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 3.32 Output | 0.012529 | 0.012529 | 0.012529 | 0.0 | 0.36 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.03 Other | | 0.3695 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 194 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 : 1155501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155501 -2591.8264 -2591.8264 8809.1832 -2338.5181 710.49946 28055.568 -2591.8264 0 1155600 -2591.9106 -2591.9106 -39.044073 -197.14129 268.24641 -188.23735 -2591.9106 0 1155700 -2591.9108 -2591.9108 70.769904 125.78266 -7.3817073 93.90876 -2591.9108 0 1155800 -2591.9108 -2591.9108 4.3251201 3.8123508 11.524829 -2.3618192 -2591.9108 0 1155900 -2591.9108 -2591.9108 5.850953 7.0978546 -1.3582346 11.813239 -2591.9108 0 1156000 -2591.9108 -2591.9108 3.1596449 4.0041379 1.8655545 3.6092422 -2591.9108 0 1156100 -2591.9108 -2591.9108 -0.32910603 -0.27613878 0.64397375 -1.3551531 -2591.9108 0 1156200 -2591.9108 -2591.9108 -0.38471511 -0.58540532 -0.37212574 -0.19661427 -2591.9108 0 1156300 -2591.9108 -2591.9108 -0.13683659 -0.25121554 -0.22959142 0.070297188 -2591.9108 0 1156355 -2591.9108 -2591.9108 0.010862272 -0.021642966 0.0072868772 0.046942905 -2591.9108 0 Loop time of 3.59334 on 1 procs for 854 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 = -2591.82640888 -2591.9107826 -2591.9107826 Force two-norm initial, final = 19.8418 4.11668e-05 Force max component initial, final = 18.8025 3.14604e-05 Final line search alpha, max atom move = 1 3.14604e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5566 | 2.5566 | 2.5566 | 0.0 | 71.15 Neigh | 0.53008 | 0.53008 | 0.53008 | 0.0 | 14.75 Comm | 0.19485 | 0.19485 | 0.19485 | 0.0 | 5.42 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.03 Other | | 0.3105 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 214 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 : 1156355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156355 -2591.0255 -2591.0255 7020.0425 -2052.152 640.30775 22471.972 -2591.0255 0 1156400 -2591.0769 -2591.0769 282.39438 -22.279345 2160.0573 -1290.5948 -2591.0769 0 1156500 -2591.0801 -2591.0801 5.190412 33.97061 11.439666 -29.83904 -2591.0801 0 1156600 -2591.0802 -2591.0802 2.288081 42.00716 -23.830809 -11.312108 -2591.0802 0 1156700 -2591.0802 -2591.0802 -40.947194 -20.16397 -37.7153 -64.962313 -2591.0802 0 1156800 -2591.0802 -2591.0802 1.5005095 6.4898607 -1.5398231 -0.44850905 -2591.0802 0 1156900 -2591.0802 -2591.0802 0.0053961314 0.029726472 0.021148921 -0.034686999 -2591.0802 0 1157000 -2591.0802 -2591.0802 -0.00035590307 -0.00035611403 -0.00027395472 -0.00043764046 -2591.0802 0 1157100 -2591.0802 -2591.0802 -0.00013223949 -8.497127e-05 -0.00015714548 -0.00015460172 -2591.0802 0 1157182 -2591.0802 -2591.0802 -8.353948e-09 7.2117802e-11 -4.2103737e-08 1.6969776e-08 -2591.0802 0 Loop time of 3.5056 on 1 procs for 827 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 = -2591.02546198 -2591.08020466 -2591.08020466 Force two-norm initial, final = 15.8988 8.91398e-11 Force max component initial, final = 15.066 2.82353e-11 Final line search alpha, max atom move = 1 2.82353e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3939 | 2.3939 | 2.3939 | 0.0 | 68.29 Neigh | 0.51661 | 0.51661 | 0.51661 | 0.0 | 14.74 Comm | 0.17003 | 0.17003 | 0.17003 | 0.0 | 4.85 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.03 Other | | 0.4237 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 184 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 : 1157182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157182 -2590.4196 -2590.4196 5356.711 -1582.0464 563.42701 17088.753 -2590.4196 0 1157200 -2590.4469 -2590.4469 583.81729 -2117.5973 2704.7063 1164.3429 -2590.4469 0 1157300 -2590.4514 -2590.4514 44.139922 123.78618 -148.16677 156.80036 -2590.4514 0 1157400 -2590.4515 -2590.4515 -8.7251936 29.743006 -9.0935192 -46.825067 -2590.4515 0 1157500 -2590.4515 -2590.4515 6.4577593 11.628751 7.9711669 -0.22663986 -2590.4515 0 1157600 -2590.4515 -2590.4515 -0.40294627 3.2034998 1.97149 -6.3838285 -2590.4515 0 1157700 -2590.4515 -2590.4515 0.11480305 0.074976689 0.31004623 -0.040613765 -2590.4515 0 1157797 -2590.4515 -2590.4515 -0.0212851 -0.046367494 0.042271862 -0.059759667 -2590.4515 0 Loop time of 2.26693 on 1 procs for 615 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 = -2590.41957537 -2590.45148182 -2590.45148182 Force two-norm initial, final = 12.0843 6.80991e-05 Force max component initial, final = 11.4603 4.0077e-05 Final line search alpha, max atom move = 1 4.0077e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6307 | 1.6307 | 1.6307 | 0.0 | 71.93 Neigh | 0.34488 | 0.34488 | 0.34488 | 0.0 | 15.21 Comm | 0.09829 | 0.09829 | 0.09829 | 0.0 | 4.34 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.04 Other | | 0.1921 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 154 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 : 1157797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157797 -2590.0023 -2590.0023 3637.7653 -1201.8714 348.76027 11766.407 -2590.0023 0 1157800 -2590.005 -2590.005 4455.4726 879.47898 -280.01244 12766.951 -2590.005 0 1157900 -2590.0174 -2590.0174 16.864818 44.431848 4.6699542 1.4926524 -2590.0174 0 1158000 -2590.0176 -2590.0176 11.732137 -6.5899433 33.416394 8.3699603 -2590.0176 0 1158100 -2590.0176 -2590.0176 10.880054 14.882062 7.1090442 10.649057 -2590.0176 0 1158177 -2590.0176 -2590.0176 -0.11484478 0.85154484 -0.25044949 -0.94562968 -2590.0176 0 Loop time of 1.79894 on 1 procs for 380 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 = -2590.00225034 -2590.01756894 -2590.01756894 Force two-norm initial, final = 8.32301 0.00106535 Force max component initial, final = 7.89279 0.00063432 Final line search alpha, max atom move = 1 0.00063432 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 64.26 Neigh | 0.39787 | 0.39787 | 0.39787 | 0.0 | 22.12 Comm | 0.074339 | 0.074339 | 0.074339 | 0.0 | 4.13 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.03 Other | | 0.1701 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 148 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 : 1158177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158177 -2589.7675 -2589.7675 2082.155 -547.86062 165.09326 6629.2324 -2589.7675 0 1158200 -2589.7719 -2589.7719 -923.24232 52.82827 -1195.2509 -1627.3043 -2589.7719 0 1158300 -2589.7724 -2589.7724 -46.246968 7.5818732 -41.318862 -105.00392 -2589.7724 0 1158400 -2589.7725 -2589.7725 -0.75935674 -13.951119 16.055278 -4.3822293 -2589.7725 0 1158500 -2589.7725 -2589.7725 -0.16163617 -1.069246 0.77807211 -0.19373457 -2589.7725 0 1158600 -2589.7725 -2589.7725 -0.18637457 0.49311094 0.061548046 -1.1137827 -2589.7725 0 1158700 -2589.7725 -2589.7725 -0.012651369 -0.039219791 -0.037689863 0.038955547 -2589.7725 0 1158800 -2589.7725 -2589.7725 -0.019991493 -0.081914121 -0.049412936 0.071352577 -2589.7725 0 1158900 -2589.7725 -2589.7725 -0.0057204832 -0.025947947 -0.032023886 0.040810383 -2589.7725 0 1159000 -2589.7725 -2589.7725 -9.7968985e-06 -7.2806491e-06 -3.1122093e-06 -1.8997837e-05 -2589.7725 0 1159003 -2589.7725 -2589.7725 1.7362299e-06 3.8814505e-05 -2.6686004e-05 -6.9198117e-06 -2589.7725 0 Loop time of 3.38631 on 1 procs for 826 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 = -2589.76754031 -2589.77245234 -2589.77245234 Force two-norm initial, final = 4.67805 3.53493e-08 Force max component initial, final = 4.44755 2.60432e-08 Final line search alpha, max atom move = 1 2.60432e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6336 | 2.6336 | 2.6336 | 0.0 | 77.77 Neigh | 0.29078 | 0.29078 | 0.29078 | 0.0 | 8.59 Comm | 0.096912 | 0.096912 | 0.096912 | 0.0 | 2.86 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.03 Other | | 0.3637 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159003 -2589.7146 -2589.7146 514.7913 -104.66488 82.815341 1566.2234 -2589.7146 0 1159100 -2589.7148 -2589.7148 21.381335 3.2429646 41.988066 18.912973 -2589.7148 0 1159200 -2589.7148 -2589.7148 -0.6622636 2.1482687 -2.4454326 -1.6896269 -2589.7148 0 1159300 -2589.7148 -2589.7148 3.4090911 -0.73907739 5.4322739 5.5340769 -2589.7148 0 1159400 -2589.7148 -2589.7148 -0.15546567 -0.24545373 0.060945202 -0.28188848 -2589.7148 0 1159500 -2589.7148 -2589.7148 0.00037235516 0.00032029089 0.00045147358 0.00034530101 -2589.7148 0 1159600 -2589.7148 -2589.7148 -8.1164004e-06 -8.1004218e-06 -5.2575565e-06 -1.0991223e-05 -2589.7148 0 1159700 -2589.7148 -2589.7148 3.8514096e-07 6.5773961e-07 2.4666806e-07 2.5101521e-07 -2589.7148 0 1159743 -2589.7148 -2589.7148 2.1683448e-08 4.1322278e-08 1.1404539e-08 1.2323528e-08 -2589.7148 0 Loop time of 2.8891 on 1 procs for 740 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 = -2589.71455259 -2589.71483455 -2589.71483455 Force two-norm initial, final = 1.10586 4.03722e-11 Force max component initial, final = 1.05088 2.77264e-11 Final line search alpha, max atom move = 1 2.77264e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.314 | 2.314 | 2.314 | 0.0 | 80.09 Neigh | 0.14657 | 0.14657 | 0.14657 | 0.0 | 5.07 Comm | 0.1287 | 0.1287 | 0.1287 | 0.0 | 4.45 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.03 Other | | 0.2986 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62683 ave 62683 max 62683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62683 Ave neighs/atom = 540.371 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159743 -2589.8414 -2589.8414 -941.53703 379.90363 40.243876 -3244.7586 -2589.8414 0 1159800 -2589.8426 -2589.8426 21.849203 -127.71802 -90.27885 283.54448 -2589.8426 0 1159900 -2589.8426 -2589.8426 -4.2533959 -2.7221665 -12.185162 2.1471404 -2589.8426 0 1160000 -2589.8426 -2589.8426 -0.26847997 -0.73401944 0.75412639 -0.82554685 -2589.8426 0 1160100 -2589.8426 -2589.8426 -1.5248425 -1.2446189 -1.9254417 -1.404467 -2589.8426 0 1160200 -2589.8426 -2589.8426 0.013961664 0.0010342977 0.006366586 0.034484107 -2589.8426 0 1160201 -2589.8426 -2589.8426 -0.010438079 -0.018015755 -0.016771345 0.0034728647 -2589.8426 0 Loop time of 2.01285 on 1 procs for 458 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 = -2589.8413682 -2589.84262128 -2589.84262128 Force two-norm initial, final = 2.30068 1.67761e-05 Force max component initial, final = 2.17716 1.20876e-05 Final line search alpha, max atom move = 1 1.20876e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 70.05 Neigh | 0.37152 | 0.37152 | 0.37152 | 0.0 | 18.46 Comm | 0.10597 | 0.10597 | 0.10597 | 0.0 | 5.26 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.012835 | 0.012835 | 0.012835 | 0.0 | 0.64 Other | | 0.1124 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62612 ave 62612 max 62612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62612 Ave neighs/atom = 539.759 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 : 1160201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160201 -2590.1491 -2590.1491 -2395.236 976.33135 -132.40087 -8029.6386 -2590.1491 0 1160300 -2590.1567 -2590.1567 44.866825 204.80915 -29.775935 -40.43274 -2590.1567 0 1160400 -2590.1568 -2590.1568 2.5963744 6.3588078 -4.0800922 5.5104077 -2590.1568 0 1160500 -2590.1568 -2590.1568 2.1293282 -7.286681 4.5787023 9.0959634 -2590.1568 0 1160600 -2590.1568 -2590.1568 0.26420786 0.79618436 0.072247132 -0.075807917 -2590.1568 0 1160700 -2590.1568 -2590.1568 -0.063071021 0.054170071 -0.10637489 -0.13700824 -2590.1568 0 1160800 -2590.1568 -2590.1568 -0.00014531131 -0.0011736679 0.0031088784 -0.0023711444 -2590.1568 0 1160855 -2590.1568 -2590.1568 1.4773794e-05 -7.94131e-07 1.5372944e-05 2.974257e-05 -2590.1568 0 Loop time of 2.81323 on 1 procs for 654 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 = -2590.14908504 -2590.15677478 -2590.15677478 Force two-norm initial, final = 5.68951 4.52764e-08 Force max component initial, final = 5.38747 1.99558e-08 Final line search alpha, max atom move = 1 1.99558e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0713 | 2.0713 | 2.0713 | 0.0 | 73.63 Neigh | 0.40056 | 0.40056 | 0.40056 | 0.0 | 14.24 Comm | 0.086505 | 0.086505 | 0.086505 | 0.0 | 3.07 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.03 Other | | 0.2538 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 150 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 : 1160855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160855 -2590.6421 -2590.6421 -3985.9563 1156.1164 -372.45383 -12741.531 -2590.6421 0 1160900 -2590.6608 -2590.6608 -36.605664 28.212808 -19.86317 -118.16663 -2590.6608 0 1161000 -2590.6617 -2590.6617 -17.47559 -35.446301 -3.2786577 -13.701812 -2590.6617 0 1161100 -2590.6617 -2590.6617 4.9934748 11.532045 -4.2665378 7.7149176 -2590.6617 0 1161200 -2590.6617 -2590.6617 -0.50753538 0.51626545 -0.78016081 -1.2587108 -2590.6617 0 1161258 -2590.6617 -2590.6617 0.11780858 0.64324406 0.191169 -0.48098732 -2590.6617 0 Loop time of 1.83618 on 1 procs for 403 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 = -2590.64205455 -2590.66171652 -2590.66171652 Force two-norm initial, final = 9.00236 0.000558045 Force max component initial, final = 8.54792 0.000431445 Final line search alpha, max atom move = 1 0.000431445 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 61.92 Neigh | 0.42311 | 0.42311 | 0.42311 | 0.0 | 23.04 Comm | 0.08353 | 0.08353 | 0.08353 | 0.0 | 4.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.03 Other | | 0.1919 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 134 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 : 1161258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161258 -2591.3263 -2591.3263 -5500.3537 1390.136 -580.86592 -17310.331 -2591.3263 0 1161300 -2591.3612 -2591.3612 -469.29692 90.739906 -2123.3266 624.69594 -2591.3612 0 1161400 -2591.3633 -2591.3633 -67.93372 -130.34359 -45.356994 -28.100577 -2591.3633 0 1161500 -2591.3633 -2591.3633 -7.7797716 -44.207375 -22.458459 43.326519 -2591.3633 0 1161600 -2591.3633 -2591.3633 3.7456144 1.0676848 6.315855 3.8533033 -2591.3633 0 1161700 -2591.3633 -2591.3633 -1.2837463 -1.6251921 -0.6144795 -1.6115673 -2591.3633 0 1161800 -2591.3633 -2591.3633 0.20155711 0.30988536 0.24967025 0.045115726 -2591.3633 0 1161900 -2591.3633 -2591.3633 -0.47239517 -0.56361115 -0.4625081 -0.39106625 -2591.3633 0 1162000 -2591.3633 -2591.3633 -0.0057490232 -0.048376509 -0.022960531 0.054089971 -2591.3633 0 1162035 -2591.3633 -2591.3633 0.00029471879 -0.0066817011 0.0044197369 0.0031461206 -2591.3633 0 Loop time of 2.40414 on 1 procs for 777 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 = -2591.32627682 -2591.36333003 -2591.36333003 Force two-norm initial, final = 12.2251 5.97918e-06 Force max component initial, final = 11.6108 4.48044e-06 Final line search alpha, max atom move = 1 4.48044e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7525 | 1.7525 | 1.7525 | 0.0 | 72.90 Neigh | 0.33725 | 0.33725 | 0.33725 | 0.0 | 14.03 Comm | 0.069401 | 0.069401 | 0.069401 | 0.0 | 2.89 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.2437 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 178 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 : 1162035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162035 -2592.2087 -2592.2087 -6875.9244 1727.8272 -619.32838 -21736.272 -2592.2087 0 1162100 -2592.2661 -2592.2661 -467.16434 -268.85332 21.318802 -1153.9585 -2592.2661 0 1162200 -2592.2681 -2592.2681 75.337092 -276.69851 293.0915 209.61828 -2592.2681 0 1162300 -2592.2683 -2592.2683 -5.9527646 -9.3710658 -36.421375 27.934147 -2592.2683 0 1162400 -2592.2684 -2592.2684 -25.262338 -64.42816 -11.22876 -0.13009344 -2592.2684 0 1162500 -2592.2684 -2592.2684 -0.87045096 2.1389412 -3.0971371 -1.6531569 -2592.2684 0 1162600 -2592.2684 -2592.2684 -0.30718219 -0.87288513 0.081742109 -0.13040356 -2592.2684 0 1162700 -2592.2684 -2592.2684 -0.15268861 -0.042497484 -0.29621835 -0.11935 -2592.2684 0 1162800 -2592.2684 -2592.2684 0.0018685853 0.00071236333 0.00021679027 0.0046766023 -2592.2684 0 1162853 -2592.2684 -2592.2684 -0.0009152777 -0.0019014697 -0.0010399199 0.00019555657 -2592.2684 0 Loop time of 3.11835 on 1 procs for 818 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 = -2592.20865569 -2592.26835322 -2592.26835322 Force two-norm initial, final = 15.3529 1.46982e-06 Force max component initial, final = 14.5757 1.27461e-06 Final line search alpha, max atom move = 1 1.27461e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2219 | 2.2219 | 2.2219 | 0.0 | 71.25 Neigh | 0.52026 | 0.52026 | 0.52026 | 0.0 | 16.68 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 3.54 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.03 Other | | 0.2645 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 226 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 : 1162853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162853 -2593.2961 -2593.2961 -8322.141 1836.6946 -806.00483 -25997.113 -2593.2961 0 1162900 -2593.3792 -2593.3792 142.34461 -543.36823 466.99191 503.41016 -2593.3792 0 1163000 -2593.3835 -2593.3835 -174.66451 -45.864161 -355.2289 -122.90047 -2593.3835 0 1163100 -2593.3836 -2593.3836 30.620473 7.8450353 80.316207 3.7001773 -2593.3836 0 1163200 -2593.3836 -2593.3836 -5.2153038 -7.5900013 -0.13513904 -7.9207709 -2593.3836 0 1163300 -2593.3836 -2593.3836 -0.16712218 1.0680619 -1.9382017 0.36877329 -2593.3836 0 1163400 -2593.3836 -2593.3836 0.14827175 -0.1513895 0.61367782 -0.017473058 -2593.3836 0 1163500 -2593.3836 -2593.3836 -0.17936424 0.19781516 -0.42183357 -0.31407433 -2593.3836 0 1163600 -2593.3836 -2593.3836 -0.16720857 0.32370981 -0.26267509 -0.56266044 -2593.3836 0 1163700 -2593.3836 -2593.3836 -0.080545147 -0.13782287 -0.018252682 -0.085559892 -2593.3836 0 1163744 -2593.3836 -2593.3836 -0.057424315 -0.17594094 0.011259592 -0.007591599 -2593.3836 0 Loop time of 3.74436 on 1 procs for 891 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 = -2593.29612078 -2593.38361356 -2593.38361356 Force two-norm initial, final = 18.3615 0.000129708 Force max component initial, final = 17.4272 0.00011789 Final line search alpha, max atom move = 1 0.00011789 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 71.58 Neigh | 0.49635 | 0.49635 | 0.49635 | 0.0 | 13.26 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 3.90 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.03 Other | | 0.4203 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 206 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 : 1163744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163744 -2594.5929 -2594.5929 -9652.4521 1778.639 -847.10177 -29888.894 -2594.5929 0 1163800 -2594.7076 -2594.7076 -722.93598 -841.45376 -320.94008 -1006.4141 -2594.7076 0 1163900 -2594.7116 -2594.7116 4.2554505 49.897563 -11.980913 -25.150298 -2594.7116 0 1164000 -2594.7117 -2594.7117 -62.358925 -35.777462 -94.420462 -56.87885 -2594.7117 0 1164100 -2594.7117 -2594.7117 1.5659239 2.2885968 1.1460568 1.2631182 -2594.7117 0 1164200 -2594.7117 -2594.7117 -0.92938417 -0.67465917 -0.5691549 -1.5443384 -2594.7117 0 1164300 -2594.7117 -2594.7117 0.26300351 0.53350384 0.44501127 -0.18950459 -2594.7117 0 1164400 -2594.7117 -2594.7117 0.10091311 -0.38119223 0.39168209 0.29224949 -2594.7117 0 1164500 -2594.7117 -2594.7117 -0.042280883 -0.060814613 -0.047985244 -0.018042793 -2594.7117 0 1164569 -2594.7117 -2594.7117 -0.00016837034 -0.00014155009 -0.00021035608 -0.00015320486 -2594.7117 0 Loop time of 3.40735 on 1 procs for 825 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 = -2594.59294424 -2594.71165851 -2594.71165851 Force two-norm initial, final = 21.1111 2.85649e-07 Force max component initial, final = 20.0281 1.409e-07 Final line search alpha, max atom move = 1 1.409e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3974 | 2.3974 | 2.3974 | 0.0 | 70.36 Neigh | 0.51759 | 0.51759 | 0.51759 | 0.0 | 15.19 Comm | 0.16096 | 0.16096 | 0.16096 | 0.0 | 4.72 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.03 Other | | 0.33 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 206 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 : 1164569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164569 -2596.0927 -2596.0927 -10953.695 1538.513 -798.0689 -33601.529 -2596.0927 0 1164600 -2596.2346 -2596.2346 196.91167 312.44043 716.65168 -438.3571 -2596.2346 0 1164700 -2596.2444 -2596.2444 -61.725904 -154.1777 405.4107 -436.41071 -2596.2444 0 1164800 -2596.245 -2596.245 -10.211797 3.9406598 -26.108604 -8.4674455 -2596.245 0 1164900 -2596.245 -2596.245 -7.1369809 -8.9451008 -6.8954395 -5.5704025 -2596.245 0 1165000 -2596.2451 -2596.2451 -1.5938549 -0.32619777 -1.7081732 -2.7471938 -2596.2451 0 1165100 -2596.2451 -2596.2451 -0.7012332 -0.042108595 -0.29166158 -1.7699294 -2596.2451 0 1165200 -2596.2451 -2596.2451 -0.24347321 -0.10152688 -0.68302578 0.054133013 -2596.2451 0 1165250 -2596.2451 -2596.2451 -0.22293701 -0.70742912 -0.14512429 0.18374238 -2596.2451 0 Loop time of 3.15753 on 1 procs for 681 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 = -2596.09272611 -2596.24505383 -2596.24505383 Force two-norm initial, final = 23.7147 0.000593531 Force max component initial, final = 22.5057 0.000473544 Final line search alpha, max atom move = 1 0.000473544 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0928 | 2.0928 | 2.0928 | 0.0 | 66.28 Neigh | 0.66768 | 0.66768 | 0.66768 | 0.0 | 21.15 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 3.39 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.03 Other | | 0.2889 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 233 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 : 1165250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165250 -2597.7715 -2597.7715 -11885.382 1077.2351 -695.33535 -36038.045 -2597.7715 0 1165300 -2597.9427 -2597.9427 340.39008 -529.78669 1185.1138 365.84314 -2597.9427 0 1165400 -2597.9506 -2597.9506 -206.48341 -69.830933 -95.337657 -454.28163 -2597.9506 0 1165500 -2597.9508 -2597.9508 11.094524 6.8375834 7.7463254 18.699663 -2597.9508 0 1165600 -2597.9509 -2597.9509 22.356007 42.300043 25.425635 -0.65765785 -2597.9509 0 1165700 -2597.9509 -2597.9509 -3.640085 -0.080602457 -1.6154165 -9.2242362 -2597.9509 0 1165800 -2597.9509 -2597.9509 -0.67308827 -1.1552232 -0.4543162 -0.40972545 -2597.9509 0 1165843 -2597.9509 -2597.9509 0.019864844 0.026709999 0.014035924 0.018848609 -2597.9509 0 Loop time of 2.83877 on 1 procs for 593 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 = -2597.7714626 -2597.95086788 -2597.95086788 Force two-norm initial, final = 25.4482 3.85603e-05 Force max component initial, final = 24.1254 1.78695e-05 Final line search alpha, max atom move = 1 1.78695e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7838 | 1.7838 | 1.7838 | 0.0 | 62.84 Neigh | 0.64611 | 0.64611 | 0.64611 | 0.0 | 22.76 Comm | 0.16203 | 0.16203 | 0.16203 | 0.0 | 5.71 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.03 Other | | 0.2458 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 232 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 : 1165843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165843 -2599.5632 -2599.5632 -12306.152 392.53749 -289.0914 -37021.902 -2599.5632 0 1165900 -2599.7518 -2599.7518 -25.552037 -126.151 -70.914547 120.40944 -2599.7518 0 1166000 -2599.7567 -2599.7567 113.33996 131.69444 127.70516 80.620287 -2599.7567 0 1166100 -2599.7568 -2599.7568 23.762157 -25.260144 4.7076315 91.838984 -2599.7568 0 1166200 -2599.7568 -2599.7568 -2.5424435 -2.3714254 -7.8378626 2.5819575 -2599.7568 0 1166300 -2599.7568 -2599.7568 0.10628048 0.11339058 0.055230999 0.15021987 -2599.7568 0 1166400 -2599.7568 -2599.7568 -0.00010229111 -5.280224e-05 -0.00048286271 0.00022879161 -2599.7568 0 1166500 -2599.7568 -2599.7568 -5.0617231e-05 -5.3096044e-05 2.0314894e-05 -0.00011907054 -2599.7568 0 1166558 -2599.7568 -2599.7568 -5.4246187e-07 5.7554119e-06 -1.4252755e-06 -5.957522e-06 -2599.7568 0 Loop time of 3.16705 on 1 procs for 715 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 = -2599.56319892 -2599.75680788 -2599.75680788 Force two-norm initial, final = 26.1572 5.64239e-09 Force max component initial, final = 24.7709 3.98635e-09 Final line search alpha, max atom move = 1 3.98635e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1101 | 2.1101 | 2.1101 | 0.0 | 66.63 Neigh | 0.59767 | 0.59767 | 0.59767 | 0.0 | 18.87 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 4.55 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.03 Other | | 0.3139 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 224 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 : 1166558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166558 -2601.353 -2601.353 -12162.068 -816.39059 108.64339 -35778.457 -2601.353 0 1166600 -2601.5271 -2601.5271 649.8693 -995.53236 2024.9288 920.21148 -2601.5271 0 1166700 -2601.5353 -2601.5353 48.754389 683.68233 -65.801878 -471.61728 -2601.5353 0 1166800 -2601.5354 -2601.5354 2.4126456 58.449826 -69.77876 18.56687 -2601.5354 0 1166900 -2601.5354 -2601.5354 -1.7645956 -0.49940279 1.1347868 -5.9291708 -2601.5354 0 1167000 -2601.5354 -2601.5354 4.0858396 -0.50316025 5.4954782 7.2652009 -2601.5354 0 1167100 -2601.5354 -2601.5354 0.17872947 0.17435136 0.17128088 0.19055618 -2601.5354 0 1167200 -2601.5354 -2601.5354 -0.017101322 -0.0132791 -0.014692097 -0.023332769 -2601.5354 0 1167300 -2601.5354 -2601.5354 -0.0001029526 -8.2158086e-05 -0.0001229208 -0.00010377892 -2601.5354 0 1167351 -2601.5354 -2601.5354 -7.0025381e-08 -3.7283428e-08 -2.1577484e-07 4.2982127e-08 -2601.5354 0 Loop time of 3.51582 on 1 procs for 793 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 = -2601.35303502 -2601.53541734 -2601.53541734 Force two-norm initial, final = 25.3006 2.51062e-10 Force max component initial, final = 23.9261 1.44228e-10 Final line search alpha, max atom move = 1 1.44228e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5685 | 2.5685 | 2.5685 | 0.0 | 73.06 Neigh | 0.50328 | 0.50328 | 0.50328 | 0.0 | 14.31 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 4.38 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.2888 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 206 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 : 1167351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167351 -2602.9518 -2602.9518 -10786.619 -2313.5399 1075.8742 -31122.192 -2602.9518 0 1167400 -2603.0846 -2603.0846 606.54539 -312.35858 -417.16583 2549.1606 -2603.0846 0 1167500 -2603.0886 -2603.0886 249.85292 156.78939 445.07808 147.69129 -2603.0886 0 1167600 -2603.0887 -2603.0887 -2.3066123 17.007488 41.245183 -65.172508 -2603.0887 0 1167700 -2603.0887 -2603.0887 -0.029019813 8.6858537 -5.3645626 -3.4083506 -2603.0887 0 1167800 -2603.0887 -2603.0887 2.0919584 0.19116404 7.9429067 -1.8581954 -2603.0887 0 1167900 -2603.0887 -2603.0887 0.10157386 0.082880366 0.16242167 0.059419553 -2603.0887 0 1168000 -2603.0887 -2603.0887 -0.031474531 -0.073496371 0.022129004 -0.043056226 -2603.0887 0 1168100 -2603.0887 -2603.0887 0.00015178684 -0.0020630426 0.0036469363 -0.0011285331 -2603.0887 0 1168126 -2603.0887 -2603.0887 2.1343406e-06 6.4207674e-07 4.4654437e-07 5.3144006e-06 -2603.0887 0 Loop time of 3.43552 on 1 procs for 775 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 = -2602.95183434 -2603.08869961 -2603.08869961 Force two-norm initial, final = 22.0764 6.39005e-09 Force max component initial, final = 20.8018 3.55241e-09 Final line search alpha, max atom move = 1 3.55241e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3611 | 2.3611 | 2.3611 | 0.0 | 68.73 Neigh | 0.57166 | 0.57166 | 0.57166 | 0.0 | 16.64 Comm | 0.14762 | 0.14762 | 0.14762 | 0.0 | 4.30 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.03 Other | | 0.354 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 222 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 : 1168126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168126 -2604.1122 -2604.1122 -7573.4209 -3705.796 2545.2002 -21559.667 -2604.1122 0 1168200 -2604.1766 -2604.1766 372.94022 397.17187 224.34919 497.29959 -2604.1766 0 1168300 -2604.1786 -2604.1786 -255.75164 -296.52807 -372.03131 -98.69554 -2604.1786 0 1168400 -2604.1787 -2604.1787 4.0204919 -0.28526934 -15.300424 27.647169 -2604.1787 0 1168500 -2604.1787 -2604.1787 12.126844 10.723508 9.5502193 16.106806 -2604.1787 0 1168600 -2604.1787 -2604.1787 0.18739713 1.0082556 1.0992129 -1.5452771 -2604.1787 0 1168700 -2604.1787 -2604.1787 0.057476862 0.79882461 0.51370626 -1.1401003 -2604.1787 0 1168800 -2604.1787 -2604.1787 0.22654217 0.31922133 0.45003463 -0.089629454 -2604.1787 0 1168900 -2604.1787 -2604.1787 0.0017400804 -0.00087207404 0.0023556516 0.0037366636 -2604.1787 0 1169000 -2604.1787 -2604.1787 0.00013464601 0.00017229836 0.00010812896 0.00012351072 -2604.1787 0 1169100 -2604.1787 -2604.1787 -4.3825244e-07 1.6293728e-06 1.6247542e-07 -3.1066056e-06 -2604.1787 0 1169175 -2604.1787 -2604.1787 -7.1384902e-08 -1.4666714e-07 -6.9969242e-08 2.4816744e-09 -2604.1787 0 Loop time of 4.37367 on 1 procs for 1049 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 = -2604.11216933 -2604.17866288 -2604.17866288 Force two-norm initial, final = 15.58 1.88488e-10 Force max component initial, final = 14.4042 9.79602e-11 Final line search alpha, max atom move = 1 9.79602e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2118 | 3.2118 | 3.2118 | 0.0 | 73.43 Neigh | 0.5453 | 0.5453 | 0.5453 | 0.0 | 12.47 Comm | 0.17642 | 0.17642 | 0.17642 | 0.0 | 4.03 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.03 Other | | 0.4384 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 206 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 : 1169175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169175 -2604.6088 -2604.6088 -3274.4703 -5125.735 4132.7018 -8830.3777 -2604.6088 0 1169200 -2604.6185 -2604.6185 -874.18208 -1205.2235 -595.12354 -822.19924 -2604.6185 0 1169300 -2604.6197 -2604.6197 -126.16456 -138.04645 -139.57733 -100.86989 -2604.6197 0 1169400 -2604.6197 -2604.6197 17.23999 13.876401 13.431814 24.411755 -2604.6197 0 1169500 -2604.6197 -2604.6197 -1.259323 -1.3629665 -1.4706278 -0.94437455 -2604.6197 0 1169600 -2604.6197 -2604.6197 -0.31407647 -0.21840888 -0.31476425 -0.40905629 -2604.6197 0 1169700 -2604.6197 -2604.6197 -0.0002755213 -0.0010961333 0.0029509686 -0.0026813992 -2604.6197 0 1169786 -2604.6197 -2604.6197 0.00034586644 0.00031896146 6.2934147e-05 0.00065570371 -2604.6197 0 Loop time of 2.60002 on 1 procs for 611 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 = -2604.60877289 -2604.61970184 -2604.61970184 Force two-norm initial, final = 7.65305 4.9572e-07 Force max component initial, final = 5.89797 4.37967e-07 Final line search alpha, max atom move = 1 4.37967e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8995 | 1.8995 | 1.8995 | 0.0 | 73.06 Neigh | 0.29977 | 0.29977 | 0.29977 | 0.0 | 11.53 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 4.33 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.03 Other | | 0.2871 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 118 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 : 1169786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169786 -2604.3821 -2604.3821 1569.1823 -6027.99 5544.8776 5190.6593 -2604.3821 0 1169800 -2604.3856 -2604.3856 -1102.2514 -465.60693 -2292.2468 -548.90046 -2604.3856 0 1169900 -2604.3862 -2604.3862 -13.684983 261.40465 -237.34828 -65.111311 -2604.3862 0 1170000 -2604.3862 -2604.3862 7.2640201 5.0071277 6.9375721 9.8473604 -2604.3862 0 1170100 -2604.3862 -2604.3862 -6.7635368 -6.9386408 -7.9092492 -5.4427203 -2604.3862 0 1170200 -2604.3862 -2604.3862 1.0652117 0.89300528 1.3042753 0.99835444 -2604.3862 0 1170236 -2604.3862 -2604.3862 -0.15169131 -0.57412399 0.81477356 -0.6957235 -2604.3862 0 Loop time of 2.01881 on 1 procs for 450 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 = -2604.38210012 -2604.3862378 -2604.3862378 Force two-norm initial, final = 6.59422 0.000908529 Force max component initial, final = 4.02574 0.000544095 Final line search alpha, max atom move = 1 0.000544095 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3971 | 1.3971 | 1.3971 | 0.0 | 69.21 Neigh | 0.30785 | 0.30785 | 0.30785 | 0.0 | 15.25 Comm | 0.073871 | 0.073871 | 0.073871 | 0.0 | 3.66 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.03 Other | | 0.2391 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170236 -2603.5855 -2603.5855 5664.1514 -6386.0411 6506.3119 16872.183 -2603.5855 0 1170300 -2603.6212 -2603.6212 -555.36615 -584.73653 -445.84077 -635.52115 -2603.6212 0 1170400 -2603.622 -2603.622 18.190558 -46.094945 48.138928 52.527692 -2603.622 0 1170500 -2603.622 -2603.622 7.1099667 5.9458162 36.388087 -21.004003 -2603.622 0 1170600 -2603.622 -2603.622 -23.239659 -14.130651 -39.357823 -16.230503 -2603.622 0 1170700 -2603.622 -2603.622 -1.5731277 -1.2154121 -1.9544758 -1.5494951 -2603.622 0 1170800 -2603.622 -2603.622 0.00019053978 0.11365306 0.013555636 -0.12663708 -2603.622 0 1170900 -2603.622 -2603.622 -4.2361477e-05 -0.00034792643 0.00062755145 -0.00040670945 -2603.622 0 1170975 -2603.622 -2603.622 -8.141334e-05 -0.00020819269 -0.00019340402 0.00015735669 -2603.622 0 Loop time of 3.15345 on 1 procs for 739 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 = -2603.58546841 -2603.62204757 -2603.62204757 Force two-norm initial, final = 13.4351 2.17566e-07 Force max component initial, final = 11.2686 1.39101e-07 Final line search alpha, max atom move = 1 1.39101e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2284 | 2.2284 | 2.2284 | 0.0 | 70.67 Neigh | 0.46307 | 0.46307 | 0.46307 | 0.0 | 14.68 Comm | 0.12214 | 0.12214 | 0.12214 | 0.0 | 3.87 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.03 Other | | 0.3386 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 166 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 : 1170975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170975 -2602.4807 -2602.4807 8592.0441 -5781.029 6743.759 24813.402 -2602.4807 0 1171000 -2602.5462 -2602.5462 398.1002 645.92596 23.717396 524.65724 -2602.5462 0 1171100 -2602.5531 -2602.5531 32.418069 39.088658 49.433486 8.7320635 -2602.5531 0 1171200 -2602.5532 -2602.5532 7.4915084 13.069984 2.8422995 6.5622413 -2602.5532 0 1171300 -2602.5532 -2602.5532 3.4368742 12.936927 35.715858 -38.342163 -2602.5532 0 1171400 -2602.5532 -2602.5532 0.27713164 0.30996259 0.35280198 0.16863035 -2602.5532 0 1171500 -2602.5532 -2602.5532 0.040901749 -0.011519927 0.019450498 0.11477468 -2602.5532 0 1171600 -2602.5532 -2602.5532 -0.0095179536 -0.0068845248 -0.009385363 -0.012283973 -2602.5532 0 1171700 -2602.5532 -2602.5532 8.7528105e-05 0.00028167928 -0.0001831159 0.00016402093 -2602.5532 0 1171781 -2602.5532 -2602.5532 -1.0871628e-07 -7.3263799e-08 -4.9944252e-08 -2.0294078e-07 -2602.5532 0 Loop time of 3.5267 on 1 procs for 806 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 = -2602.48069047 -2602.55319494 -2602.55319494 Force two-norm initial, final = 18.5316 1.77202e-10 Force max component initial, final = 16.5755 1.35556e-10 Final line search alpha, max atom move = 1 1.35556e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5592 | 2.5592 | 2.5592 | 0.0 | 72.57 Neigh | 0.51946 | 0.51946 | 0.51946 | 0.0 | 14.73 Comm | 0.085219 | 0.085219 | 0.085219 | 0.0 | 2.42 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.03 Other | | 0.3614 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 192 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 : 1171781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171781 -2601.2976 -2601.2976 9287.5951 -5536.8084 6291.1601 27108.434 -2601.2976 0 1171800 -2601.3747 -2601.3747 -58.167618 822.67918 -348.24599 -648.93605 -2601.3747 0 1171900 -2601.3837 -2601.3837 -186.06293 -221.13193 -378.71213 41.655271 -2601.3837 0 1172000 -2601.3841 -2601.3841 -1.3772705 -11.43513 3.6808523 3.6224661 -2601.3841 0 1172100 -2601.3841 -2601.3841 -6.8685073 -23.102153 -11.61915 14.115781 -2601.3841 0 1172200 -2601.3841 -2601.3841 -2.2173922 -2.5573314 -1.2354124 -2.8594326 -2601.3841 0 1172300 -2601.3841 -2601.3841 0.32558022 0.51756483 0.1931149 0.26606093 -2601.3841 0 1172400 -2601.3841 -2601.3841 0.35825665 0.47238029 -0.52591535 1.128305 -2601.3841 0 1172500 -2601.3841 -2601.3841 -0.04850489 -0.044068514 -0.052038734 -0.049407422 -2601.3841 0 1172600 -2601.3841 -2601.3841 -3.1300336e-05 -0.00029422087 -0.00054161753 0.00074193739 -2601.3841 0 1172681 -2601.3841 -2601.3841 -5.9343435e-07 -5.2193033e-08 1.2369457e-07 -1.8518046e-06 -2601.3841 0 Loop time of 3.81638 on 1 procs for 900 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 = -2601.29764918 -2601.38410086 -2601.38410086 Force two-norm initial, final = 20.0014 1.48984e-09 Force max component initial, final = 18.1138 1.2373e-09 Final line search alpha, max atom move = 1 1.2373e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8001 | 2.8001 | 2.8001 | 0.0 | 73.37 Neigh | 0.49588 | 0.49588 | 0.49588 | 0.0 | 12.99 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 3.77 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.03 Other | | 0.375 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 198 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 : 1172681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172681 -2600.18 -2600.18 9044.6245 -4757.5502 5516.7339 26374.69 -2600.18 0 1172700 -2600.2497 -2600.2497 -4778.8652 -8737.5861 -5759.3309 160.3212 -2600.2497 0 1172800 -2600.2609 -2600.2609 -314.56762 -319.02432 -199.34374 -425.3348 -2600.2609 0 1172900 -2600.2611 -2600.2611 -7.6518025 0.73417752 -11.926774 -11.762811 -2600.2611 0 1173000 -2600.2611 -2600.2611 -13.594037 0.86968026 -44.98348 3.3316893 -2600.2611 0 1173100 -2600.2611 -2600.2611 3.7938656 1.862565 3.7184928 5.8005391 -2600.2611 0 1173200 -2600.2611 -2600.2611 -0.34609955 -1.530484 -0.50825288 1.0004382 -2600.2611 0 1173291 -2600.2611 -2600.2611 -0.16808582 -0.27162082 -0.51267188 0.28003524 -2600.2611 0 Loop time of 2.68733 on 1 procs for 610 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 = -2600.18002419 -2600.26109282 -2600.26109282 Force two-norm initial, final = 19.2934 0.000499081 Force max component initial, final = 17.6291 0.000342765 Final line search alpha, max atom move = 1 0.000342765 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7565 | 1.7565 | 1.7565 | 0.0 | 65.36 Neigh | 0.59302 | 0.59302 | 0.59302 | 0.0 | 22.07 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 4.54 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.03 Other | | 0.2149 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 188 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 : 1173291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173291 -2599.2069 -2599.2069 7910.6391 -3951.8889 4574.3854 23109.421 -2599.2069 0 1173300 -2599.2555 -2599.2555 -222.26781 11869.308 -2604.4533 -9931.6584 -2599.2555 0 1173400 -2599.2698 -2599.2698 -35.321008 -29.922518 1.3012417 -77.341749 -2599.2698 0 1173500 -2599.27 -2599.27 6.7575552 78.236896 -11.67357 -46.290661 -2599.27 0 1173600 -2599.27 -2599.27 13.121699 15.996075 33.157528 -9.7885073 -2599.27 0 1173700 -2599.27 -2599.27 0.75403032 -3.8848705 8.8613242 -2.7143628 -2599.27 0 1173800 -2599.27 -2599.27 1.5861245 -1.4825375 1.5467141 4.6941969 -2599.27 0 1173900 -2599.27 -2599.27 0.23602604 0.49953657 -0.10840726 0.3169488 -2599.27 0 1174000 -2599.27 -2599.27 0.0016615905 0.00083610011 0.023713941 -0.019565269 -2599.27 0 1174100 -2599.27 -2599.27 0.0014840242 0.0014077511 0.0013858693 0.0016584522 -2599.27 0 1174137 -2599.27 -2599.27 -3.8808776e-06 -4.1631925e-06 7.3603204e-08 -7.5530434e-06 -2599.27 0 Loop time of 3.64664 on 1 procs for 846 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 = -2599.20689652 -2599.26999945 -2599.26999945 Force two-norm initial, final = 16.8604 1.32509e-08 Force max component initial, final = 15.4516 5.05e-09 Final line search alpha, max atom move = 1 5.05e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5926 | 2.5926 | 2.5926 | 0.0 | 71.10 Neigh | 0.49923 | 0.49923 | 0.49923 | 0.0 | 13.69 Comm | 0.16468 | 0.16468 | 0.16468 | 0.0 | 4.52 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.03 Other | | 0.3887 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 204 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 : 1174137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174137 -2598.4166 -2598.4166 6389.5469 -3114.8243 3478.7849 18804.68 -2598.4166 0 1174200 -2598.4579 -2598.4579 262.89427 133.51232 405.2058 249.96468 -2598.4579 0 1174300 -2598.4588 -2598.4588 44.08264 60.152897 -9.6024185 81.69744 -2598.4588 0 1174400 -2598.4588 -2598.4588 10.681271 37.788693 11.578261 -17.323143 -2598.4588 0 1174500 -2598.4588 -2598.4588 -0.41578232 0.015704098 -3.4608047 2.1977537 -2598.4588 0 1174600 -2598.4588 -2598.4588 -0.08486322 -0.03124885 -0.11980013 -0.10354068 -2598.4588 0 1174700 -2598.4588 -2598.4588 -0.011913445 -0.0038322957 -0.024746974 -0.0071610645 -2598.4588 0 1174708 -2598.4588 -2598.4588 -0.00020122132 -6.0549339e-05 -0.0002584516 -0.00028466301 -2598.4588 0 Loop time of 2.41896 on 1 procs for 571 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 = -2598.41656431 -2598.45880524 -2598.45880524 Force two-norm initial, final = 13.684 1.59292e-06 Force max component initial, final = 12.5769 4.27182e-07 Final line search alpha, max atom move = 1 4.27182e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7669 | 1.7669 | 1.7669 | 0.0 | 73.05 Neigh | 0.27984 | 0.27984 | 0.27984 | 0.0 | 11.57 Comm | 0.081973 | 0.081973 | 0.081973 | 0.0 | 3.39 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.2893 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 130 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 : 1174708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174708 -2597.8276 -2597.8276 4918.7251 -2249.9286 2653.9491 14352.155 -2597.8276 0 1174800 -2597.8516 -2597.8516 246.05605 630.63338 -1.5777416 109.11253 -2597.8516 0 1174900 -2597.8517 -2597.8517 -7.6258285 -23.838899 13.288522 -12.327108 -2597.8517 0 1175000 -2597.8517 -2597.8517 -9.0589699 -28.012703 45.224337 -44.388544 -2597.8517 0 1175100 -2597.8517 -2597.8517 0.44066254 1.230305 -0.15766244 0.24934509 -2597.8517 0 1175200 -2597.8517 -2597.8517 -0.042695593 -0.11196769 0.010506298 -0.026625387 -2597.8517 0 1175202 -2597.8517 -2597.8517 -0.0034629997 0.011382936 -0.006955649 -0.014816285 -2597.8517 0 Loop time of 2.18841 on 1 procs for 494 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 = -2597.82758284 -2597.85173405 -2597.85173405 Force two-norm initial, final = 10.409 2.02909e-05 Force max component initial, final = 9.60131 9.91169e-06 Final line search alpha, max atom move = 1 9.91169e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 67.37 Neigh | 0.3698 | 0.3698 | 0.3698 | 0.0 | 16.90 Comm | 0.058485 | 0.058485 | 0.058485 | 0.0 | 2.67 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.03 Other | | 0.2848 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 143 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 : 1175202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175202 -2597.4488 -2597.4488 3115.1408 -1614.0049 1690.4787 9268.9486 -2597.4488 0 1175300 -2597.4589 -2597.4589 -40.733784 -58.096014 -47.644802 -16.460536 -2597.4589 0 1175400 -2597.4589 -2597.4589 -8.8411649 -2.9758411 -22.817867 -0.72978627 -2597.4589 0 1175500 -2597.4589 -2597.4589 -2.5769165 -0.84951652 -4.7081927 -2.1730402 -2597.4589 0 1175600 -2597.4589 -2597.4589 -1.4241033 -0.50051535 3.0190233 -6.7908179 -2597.4589 0 1175700 -2597.4589 -2597.4589 9.6841125e-05 -0.0051254322 0.0091057623 -0.0036898067 -2597.4589 0 1175800 -2597.4589 -2597.4589 -1.3912453e-05 -0.00093320324 0.001068747 -0.00017728111 -2597.4589 0 1175900 -2597.4589 -2597.4589 3.3448571e-07 -9.2726443e-08 6.3330973e-06 -5.2369137e-06 -2597.4589 0 1175972 -2597.4589 -2597.4589 -6.1277507e-07 -2.2528398e-07 -8.2348202e-07 -7.8955922e-07 -2597.4589 0 Loop time of 3.14631 on 1 procs for 770 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 = -2597.44878395 -2597.45894834 -2597.45894834 Force two-norm initial, final = 6.7328 7.84458e-10 Force max component initial, final = 6.20191 5.51056e-10 Final line search alpha, max atom move = 1 5.51056e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2552 | 2.2552 | 2.2552 | 0.0 | 71.68 Neigh | 0.36069 | 0.36069 | 0.36069 | 0.0 | 11.46 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 4.00 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.03 Other | | 0.4032 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 142 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 : 1175972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175972 -2597.2825 -2597.2825 1426.5179 -602.80594 726.2514 4156.1082 -2597.2825 0 1176000 -2597.2844 -2597.2844 -104.66428 -54.674171 -62.236484 -197.08218 -2597.2844 0 1176100 -2597.2846 -2597.2846 -8.2800812 6.5692417 -14.761694 -16.647792 -2597.2846 0 1176200 -2597.2846 -2597.2846 1.7030704 8.7421218 -4.0514236 0.41851318 -2597.2846 0 1176300 -2597.2846 -2597.2846 3.6305372 8.4646916 0.56283543 1.8640845 -2597.2846 0 1176356 -2597.2846 -2597.2846 0.13972589 0.53692113 0.11545939 -0.23320286 -2597.2846 0 Loop time of 1.65232 on 1 procs for 384 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 = -2597.282533 -2597.28459287 -2597.28459287 Force two-norm initial, final = 3.00151 0.000565128 Force max component initial, final = 2.78121 0.000359323 Final line search alpha, max atom move = 1 0.000359323 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0825 | 1.0825 | 1.0825 | 0.0 | 65.51 Neigh | 0.2145 | 0.2145 | 0.2145 | 0.0 | 12.98 Comm | 0.10262 | 0.10262 | 0.10262 | 0.0 | 6.21 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.03 Other | | 0.2521 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 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 : 1176356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176356 -2597.3279 -2597.3279 -420.67375 41.649433 -203.07059 -1100.6001 -2597.3279 0 1176400 -2597.328 -2597.328 67.960478 14.531172 116.68612 72.664139 -2597.328 0 1176500 -2597.328 -2597.328 -3.2711694 0.42874491 -3.4277602 -6.8144928 -2597.328 0 1176600 -2597.328 -2597.328 -0.73202526 0.43797762 -2.5354461 -0.098607272 -2597.328 0 Loop time of 1.00199 on 1 procs for 244 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 = -2597.32786596 -2597.32798909 -2597.32798909 Force two-norm initial, final = 0.780403 0.00173099 Force max component initial, final = 0.736548 0.00169676 Final line search alpha, max atom move = 1 0.00169676 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69824 | 0.69824 | 0.69824 | 0.0 | 69.69 Neigh | 0.14387 | 0.14387 | 0.14387 | 0.0 | 14.36 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 3.61 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.03 Other | | 0.1233 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176600 -2597.5859 -2597.5859 -1973.5339 1015.693 -1026.1615 -5910.1331 -2597.5859 0 1176700 -2597.5901 -2597.5901 -21.630096 -21.919526 -22.562091 -20.408671 -2597.5901 0 1176800 -2597.5902 -2597.5902 -9.6501038 4.1060201 -12.85959 -20.196741 -2597.5902 0 1176900 -2597.5902 -2597.5902 -3.3348184 -7.1013593 -8.7589896 5.8558936 -2597.5902 0 1177000 -2597.5902 -2597.5902 0.68880022 1.6012341 -1.4214512 1.8866177 -2597.5902 0 1177025 -2597.5902 -2597.5902 -0.14864525 0.205435 -0.14467975 -0.506691 -2597.5902 0 Loop time of 1.88776 on 1 procs for 425 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 = -2597.58585584 -2597.5901614 -2597.5901614 Force two-norm initial, final = 4.2826 0.000537368 Force max component initial, final = 3.95514 0.000339087 Final line search alpha, max atom move = 1 0.000339087 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2263 | 1.2263 | 1.2263 | 0.0 | 64.96 Neigh | 0.39979 | 0.39979 | 0.39979 | 0.0 | 21.18 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 6.04 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.03 Other | | 0.147 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 142 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 : 1177025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177025 -2598.0549 -2598.0549 -3361.0251 1958.2797 -1736.1729 -10305.182 -2598.0549 0 1177100 -2598.0689 -2598.0689 -4.547479 5.7675165 25.215823 -44.625777 -2598.0689 0 1177200 -2598.069 -2598.069 -1.6689723 3.6397362 9.394727 -18.04138 -2598.069 0 1177300 -2598.069 -2598.069 -1.000146 -1.6885733 -0.97361178 -0.33825273 -2598.069 0 1177400 -2598.069 -2598.069 -1.250436 -1.5286573 -1.0608669 -1.1617837 -2598.069 0 1177477 -2598.069 -2598.069 0.1849923 0.46035836 -0.23367706 0.32829559 -2598.069 0 Loop time of 2.02359 on 1 procs for 452 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 = -2598.05493186 -2598.0690145 -2598.0690145 Force two-norm initial, final = 7.50649 0.000712987 Force max component initial, final = 6.89581 0.000308 Final line search alpha, max atom move = 1 0.000308 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 69.65 Neigh | 0.38193 | 0.38193 | 0.38193 | 0.0 | 18.87 Comm | 0.07183 | 0.07183 | 0.07183 | 0.0 | 3.55 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.03 Other | | 0.1596 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 140 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 : 1177477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177477 -2598.731 -2598.731 -4868.9804 2483.7987 -2486.1553 -14604.585 -2598.731 0 1177500 -2598.7565 -2598.7565 272.09588 228.86977 122.82163 464.59624 -2598.7565 0 1177600 -2598.7596 -2598.7596 -78.151113 -48.018261 -178.88875 -7.5463327 -2598.7596 0 1177700 -2598.7596 -2598.7596 26.166432 -6.9936059 73.159677 12.333223 -2598.7596 0 1177800 -2598.7596 -2598.7596 0.39137861 -1.9368771 3.6843221 -0.57330915 -2598.7596 0 1177900 -2598.7596 -2598.7596 0.23260847 0.17434235 0.20326628 0.32021679 -2598.7596 0 1178000 -2598.7596 -2598.7596 0.15571888 0.32958832 0.15595366 -0.018385361 -2598.7596 0 1178042 -2598.7596 -2598.7596 -0.0054694007 -0.0020867037 -0.012488173 -0.001833325 -2598.7596 0 Loop time of 2.41848 on 1 procs for 565 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 = -2598.7310084 -2598.75959562 -2598.75959562 Force two-norm initial, final = 10.6089 1.4472e-05 Force max component initial, final = 9.77138 8.35387e-06 Final line search alpha, max atom move = 1 8.35387e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.656 | 1.656 | 1.656 | 0.0 | 68.47 Neigh | 0.49695 | 0.49695 | 0.49695 | 0.0 | 20.55 Comm | 0.080398 | 0.080398 | 0.080398 | 0.0 | 3.32 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.03 Other | | 0.1842 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 176 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 : 1178042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178042 -2599.5989 -2599.5989 -6456.399 3098.9296 -3540.0459 -18928.081 -2599.5989 0 1178100 -2599.644 -2599.644 1219.5734 938.50181 2581.5605 138.65787 -2599.644 0 1178200 -2599.646 -2599.646 -31.684379 34.333798 -112.67953 -16.707406 -2599.646 0 1178300 -2599.646 -2599.646 -11.063298 -27.824707 19.409069 -24.774256 -2599.646 0 1178400 -2599.646 -2599.646 -17.778566 1.5603092 -31.696434 -23.199574 -2599.646 0 1178500 -2599.646 -2599.646 0.76606382 -6.4178736 -3.2267605 11.942826 -2599.646 0 1178600 -2599.646 -2599.646 -0.38644468 -0.59295132 -0.64756276 0.081180029 -2599.646 0 1178700 -2599.646 -2599.646 -0.099927956 -0.15845395 -0.017380755 -0.12394916 -2599.646 0 1178756 -2599.646 -2599.646 1.2227821 1.7158029 0.17181214 1.7807313 -2599.646 0 Loop time of 2.95784 on 1 procs for 714 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.59892025 -2599.64603393 -2599.64603393 Force two-norm initial, final = 13.7407 0.00166213 Force max component initial, final = 12.6615 0.00119121 Final line search alpha, max atom move = 1 0.00119121 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2856 | 2.2856 | 2.2856 | 0.0 | 77.27 Neigh | 0.32905 | 0.32905 | 0.32905 | 0.0 | 11.12 Comm | 0.093344 | 0.093344 | 0.093344 | 0.0 | 3.16 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.03 Other | | 0.2488 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62707 ave 62707 max 62707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62707 Ave neighs/atom = 540.578 Neighbor list builds = 152 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 : 1178756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178756 -2600.6324 -2600.6324 -7555.3843 3688.61 -4352.1934 -22002.57 -2600.6324 0 1178800 -2600.6945 -2600.6945 612.12187 727.41429 453.48597 655.46536 -2600.6945 0 1178900 -2600.6975 -2600.6975 14.308886 4.2591779 22.983241 15.684238 -2600.6975 0 1179000 -2600.6975 -2600.6975 -0.28051865 -2.2007446 -0.28309563 1.6422842 -2600.6975 0 1179100 -2600.6975 -2600.6975 -10.784989 24.40788 -43.408705 -13.354142 -2600.6975 0 1179200 -2600.6975 -2600.6975 3.4513986 2.6429525 4.1442271 3.5670162 -2600.6975 0 1179300 -2600.6975 -2600.6975 -0.026132237 -0.16832431 0.45009725 -0.36016965 -2600.6975 0 1179400 -2600.6975 -2600.6975 0.0016639181 0.0039680446 -0.0082485305 0.0092722403 -2600.6975 0 1179500 -2600.6975 -2600.6975 -0.00044360349 -0.00041993278 -0.00042924326 -0.00048163443 -2600.6975 0 1179600 -2600.6975 -2600.6975 -1.5047936e-07 -4.5083617e-07 4.1634425e-07 -4.1694617e-07 -2600.6975 0 1179656 -2600.6975 -2600.6975 3.9421378e-07 1.2128331e-06 1.6742988e-07 -1.976216e-07 -2600.6975 0 Loop time of 3.65982 on 1 procs for 900 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 = -2600.63240542 -2600.69748344 -2600.69748344 Force two-norm initial, final = 16.0177 8.74501e-10 Force max component initial, final = 14.7143 8.10769e-10 Final line search alpha, max atom move = 1 8.10769e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7156 | 2.7156 | 2.7156 | 0.0 | 74.20 Neigh | 0.42549 | 0.42549 | 0.42549 | 0.0 | 11.63 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 2.73 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.03 Other | | 0.4173 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62739 ave 62739 max 62739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62739 Ave neighs/atom = 540.853 Neighbor list builds = 170 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 : 1179656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179656 -2601.777 -2601.777 -8462.1741 4230.4203 -5283.9871 -24332.955 -2601.777 0 1179700 -2601.8518 -2601.8518 2710.468 1907.0391 2225.2074 3999.1576 -2601.8518 0 1179800 -2601.8555 -2601.8555 -9.1896451 -10.868457 -25.056467 8.3559896 -2601.8555 0 1179900 -2601.8555 -2601.8555 9.0674546 8.6740909 10.720612 7.8076611 -2601.8555 0 1180000 -2601.8555 -2601.8555 6.9131387 15.530563 7.7863025 -2.5774498 -2601.8555 0 1180100 -2601.8555 -2601.8555 -0.25412504 -2.6977165 -0.27663813 2.2119795 -2601.8555 0 1180200 -2601.8555 -2601.8555 0.0098560926 0.082691792 0.037434842 -0.090558356 -2601.8555 0 1180258 -2601.8555 -2601.8555 -0.022666538 0.030651761 -0.047286509 -0.051364867 -2601.8555 0 Loop time of 2.70265 on 1 procs for 602 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 = -2601.77698066 -2601.85552859 -2601.85552859 Force two-norm initial, final = 17.7615 5.6618e-05 Force max component initial, final = 16.2678 3.43417e-05 Final line search alpha, max atom move = 1 3.43417e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.854 | 1.854 | 1.854 | 0.0 | 68.60 Neigh | 0.45133 | 0.45133 | 0.45133 | 0.0 | 16.70 Comm | 0.17072 | 0.17072 | 0.17072 | 0.0 | 6.32 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.03 Other | | 0.2256 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62779 ave 62779 max 62779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62779 Ave neighs/atom = 541.198 Neighbor list builds = 189 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 : 1180258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180258 -2602.9342 -2602.9342 -8010.851 5022.8895 -5631.9978 -23423.445 -2602.9342 0 1180300 -2603.0069 -2603.0069 263.2667 111.11077 797.17792 -118.48859 -2603.0069 0 1180400 -2603.0106 -2603.0106 -52.11307 -118.71902 -217.89689 180.2767 -2603.0106 0 1180500 -2603.0106 -2603.0106 -17.485915 -36.139418 -10.914641 -5.403686 -2603.0106 0 1180600 -2603.0106 -2603.0106 -6.5063595 -16.89022 14.01879 -16.647648 -2603.0106 0 1180700 -2603.0106 -2603.0106 -8.7623277 -0.29835561 -24.561895 -1.4267321 -2603.0106 0 1180800 -2603.0106 -2603.0106 -0.99982576 -1.0170069 -0.062839855 -1.9196305 -2603.0106 0 1180824 -2603.0106 -2603.0106 1.0540237 1.6004783 1.2196779 0.34191477 -2603.0106 0 Loop time of 2.68595 on 1 procs for 566 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 = -2602.93417708 -2603.01063995 -2603.01063995 Force two-norm initial, final = 17.333 0.00149938 Force max component initial, final = 15.6545 0.00106914 Final line search alpha, max atom move = 1 0.00106914 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 62.57 Neigh | 0.55191 | 0.55191 | 0.55191 | 0.0 | 20.55 Comm | 0.12696 | 0.12696 | 0.12696 | 0.0 | 4.73 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.03 Other | | 0.3256 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62747 ave 62747 max 62747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62747 Ave neighs/atom = 540.922 Neighbor list builds = 218 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 : 1180824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180824 -2603.9371 -2603.9371 -6971.6609 5308.9486 -5992.5398 -20231.392 -2603.9371 0 1180900 -2603.9931 -2603.9931 420.34945 479.61596 1543.7502 -762.31776 -2603.9931 0 1181000 -2603.9934 -2603.9934 -24.314514 -77.560937 -40.873092 45.490488 -2603.9934 0 1181100 -2603.9934 -2603.9934 -21.122699 -35.975984 -10.888129 -16.503984 -2603.9934 0 1181200 -2603.9934 -2603.9934 -3.6429943 -4.1822206 1.0437843 -7.7905467 -2603.9934 0 1181300 -2603.9934 -2603.9934 -0.46319698 -1.0964296 -0.019155875 -0.2740055 -2603.9934 0 1181400 -2603.9934 -2603.9934 -0.08082823 0.022990654 -0.1827533 -0.082722046 -2603.9934 0 1181500 -2603.9934 -2603.9934 0.05717786 0.089795843 0.01172182 0.070015917 -2603.9934 0 1181516 -2603.9934 -2603.9934 -0.032217306 -0.091076431 0.019652208 -0.025227694 -2603.9934 0 Loop time of 3.01771 on 1 procs for 692 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 = -2603.93708255 -2603.99343021 -2603.99343021 Force two-norm initial, final = 15.2785 7.93248e-05 Force max component initial, final = 13.517 6.08229e-05 Final line search alpha, max atom move = 1 6.08229e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9908 | 1.9908 | 1.9908 | 0.0 | 65.97 Neigh | 0.50272 | 0.50272 | 0.50272 | 0.0 | 16.66 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 3.63 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.01707 | 0.01707 | 0.01707 | 0.0 | 0.57 Other | | 0.3973 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 175 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 : 1181516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181516 -2604.5611 -2604.5611 -4095.1062 5713.5249 -5800.5013 -12198.342 -2604.5611 0 1181600 -2604.5821 -2604.5821 44.505747 89.072122 102.55189 -58.106769 -2604.5821 0 1181700 -2604.5823 -2604.5823 17.029867 34.482737 -43.525839 60.132703 -2604.5823 0 1181800 -2604.5823 -2604.5823 23.029311 -1.3911097 -16.499064 86.978107 -2604.5823 0 1181900 -2604.5823 -2604.5823 2.037445 4.2991832 -5.5196924 7.3328442 -2604.5823 0 1182000 -2604.5823 -2604.5823 -0.54812964 -0.21613698 -0.88583267 -0.54241925 -2604.5823 0 1182100 -2604.5823 -2604.5823 0.0011627372 0.0070975352 0.0037386008 -0.0073479244 -2604.5823 0 1182200 -2604.5823 -2604.5823 0.0001146415 -3.9965348e-05 0.00024186034 0.00014202949 -2604.5823 0 1182300 -2604.5823 -2604.5823 1.9366585e-07 5.0600077e-07 3.6992713e-08 3.8004067e-08 -2604.5823 0 1182400 -2604.5823 -2604.5823 4.5287478e-08 6.8097957e-08 -1.3589756e-07 2.0366203e-07 -2604.5823 0 1182407 -2604.5823 -2604.5823 -2.7696769e-08 3.3233672e-09 -2.7516536e-09 -8.3662021e-08 -2604.5823 0 Loop time of 3.53341 on 1 procs for 891 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 = -2604.56114122 -2604.5823241 -2604.5823241 Force two-norm initial, final = 10.2163 7.10233e-11 Force max component initial, final = 8.14786 5.58847e-11 Final line search alpha, max atom move = 1 5.58847e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.593 | 2.593 | 2.593 | 0.0 | 73.38 Neigh | 0.29594 | 0.29594 | 0.29594 | 0.0 | 8.38 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 3.26 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.03 Other | | 0.528 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 126 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 : 1182407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182407 -2604.5676 -2604.5676 204.96085 5630.8877 -5030.4982 14.49304 -2604.5676 0 1182464 -2604.5681 -2604.5681 0.14899372 0.21226646 0.27096141 -0.036246692 -2604.5681 0 Loop time of 0.210203 on 1 procs for 57 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 = -2604.56763122 -2604.56810184 -2604.56810184 Force two-norm initial, final = 5.04273 0.000354284 Force max component initial, final = 3.76059 0.000180986 Final line search alpha, max atom move = 1 0.000180986 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17517 | 0.17517 | 0.17517 | 0.0 | 83.33 Neigh | 0.018507 | 0.018507 | 0.018507 | 0.0 | 8.80 Comm | 0.0040848 | 0.0040848 | 0.0040848 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04 Other | | 0.01237 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182464 -2603.835 -2603.835 5392.6967 4958.8802 -3825.9068 15045.117 -2603.835 0 1182500 -2603.8622 -2603.8622 535.60111 1279.2057 66.516068 261.08156 -2603.8622 0 1182600 -2603.8637 -2603.8637 16.87212 22.837085 -15.503006 43.282281 -2603.8637 0 1182700 -2603.8638 -2603.8638 3.8812007 1.8228779 10.429585 -0.60886057 -2603.8638 0 1182800 -2603.8638 -2603.8638 -2.0086695 3.7438119 -4.3867518 -5.3830686 -2603.8638 0 1182900 -2603.8638 -2603.8638 -2.8097955 -2.1273717 -8.4497379 2.1477231 -2603.8638 0 1182963 -2603.8638 -2603.8638 0.0061211319 0.022716618 0.0077357576 -0.01208898 -2603.8638 0 Loop time of 2.23282 on 1 procs for 499 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 = -2603.83496262 -2603.86375987 -2603.86375987 Force two-norm initial, final = 11.4626 2.09126e-05 Force max component initial, final = 10.0479 1.51735e-05 Final line search alpha, max atom move = 1 1.51735e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.55 | 1.55 | 1.55 | 0.0 | 69.42 Neigh | 0.4108 | 0.4108 | 0.4108 | 0.0 | 18.40 Comm | 0.059959 | 0.059959 | 0.059959 | 0.0 | 2.69 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.03 Other | | 0.2113 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 148 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 : 1182963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182963 -2602.4626 -2602.4626 10388.643 3842.5624 -2260.0906 29583.456 -2602.4626 0 1183000 -2602.5595 -2602.5595 185.63282 -114.53779 -141.36713 812.80338 -2602.5595 0 1183100 -2602.5662 -2602.5662 -148.9319 -54.387192 -655.19681 262.78831 -2602.5662 0 1183200 -2602.5663 -2602.5663 -30.23403 -30.52287 -53.014799 -7.1644219 -2602.5663 0 1183300 -2602.5663 -2602.5663 -16.882709 -27.889968 -5.8259991 -16.932161 -2602.5663 0 1183400 -2602.5663 -2602.5663 -0.78277341 -2.3292366 -1.2309533 1.2118696 -2602.5663 0 1183500 -2602.5663 -2602.5663 0.26850641 0.29587652 0.22660896 0.28303374 -2602.5663 0 1183502 -2602.5663 -2602.5663 -0.65254333 -0.88749188 -0.74251551 -0.3276226 -2602.5663 0 Loop time of 2.49783 on 1 procs for 539 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 = -2602.46264428 -2602.56630157 -2602.56630157 Force two-norm initial, final = 21.1753 0.000823427 Force max component initial, final = 19.761 0.000593052 Final line search alpha, max atom move = 1 0.000593052 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5648 | 1.5648 | 1.5648 | 0.0 | 62.65 Neigh | 0.56465 | 0.56465 | 0.56465 | 0.0 | 22.61 Comm | 0.097372 | 0.097372 | 0.097372 | 0.0 | 3.90 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.2701 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 192 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 : 1183502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183502 -2600.7149 -2600.7149 13857.225 2218.3006 -831.78161 40185.156 -2600.7149 0 1183600 -2600.8948 -2600.8948 -285.76776 615.51828 -954.27549 -518.54606 -2600.8948 0 1183700 -2600.8953 -2600.8953 27.673976 193.75562 -57.691659 -53.042035 -2600.8953 0 1183800 -2600.8953 -2600.8953 -0.93990985 1.6724714 0.040125253 -4.5323262 -2600.8953 0 1183900 -2600.8953 -2600.8953 -1.2511073 -2.5445926 11.228576 -12.437305 -2600.8953 0 1184000 -2600.8953 -2600.8953 -1.090779 -1.1894876 -0.65967187 -1.4231775 -2600.8953 0 1184100 -2600.8953 -2600.8953 -0.00022294171 -0.0014259957 -0.00016181732 0.00091898791 -2600.8953 0 1184200 -2600.8953 -2600.8953 -5.603051e-05 0.00022473044 -0.0001173772 -0.00027544477 -2600.8953 0 1184218 -2600.8953 -2600.8953 -1.0759051e-06 -2.0440853e-06 1.1094505e-06 -2.2930805e-06 -2600.8953 0 Loop time of 3.21441 on 1 procs for 716 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.71490764 -2600.8953272 -2600.8953272 Force two-norm initial, final = 28.4851 1.3126e-08 Force max component initial, final = 26.8519 2.81824e-09 Final line search alpha, max atom move = 1 2.81824e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1581 | 2.1581 | 2.1581 | 0.0 | 67.14 Neigh | 0.60739 | 0.60739 | 0.60739 | 0.0 | 18.90 Comm | 0.13964 | 0.13964 | 0.13964 | 0.0 | 4.34 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.03 Other | | 0.308 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 202 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 : 1184218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184218 -2598.8614 -2598.8614 15088.596 327.14526 92.110766 44846.532 -2598.8614 0 1184300 -2599.0781 -2599.0781 21.350532 -181.9301 -127.46281 373.4445 -2599.0781 0 1184400 -2599.0815 -2599.0815 73.303932 88.810121 -45.727539 176.82922 -2599.0815 0 1184500 -2599.0815 -2599.0815 21.913747 12.318037 21.339271 32.083933 -2599.0815 0 1184600 -2599.0815 -2599.0815 -5.2916624 -2.4367584 2.4863328 -15.924562 -2599.0815 0 1184700 -2599.0815 -2599.0815 0.16103851 0.61786022 0.30266954 -0.43741423 -2599.0815 0 1184800 -2599.0815 -2599.0815 -0.13252326 -0.08095936 -0.2191713 -0.097439105 -2599.0815 0 1184900 -2599.0815 -2599.0815 -0.012055453 -0.042316413 0.013006359 -0.0068563037 -2599.0815 0 1185000 -2599.0815 -2599.0815 -7.7787215e-05 -6.6475784e-05 -8.7610823e-05 -7.927504e-05 -2599.0815 0 1185032 -2599.0815 -2599.0815 -6.7787385e-07 -1.9154085e-06 7.8098077e-06 -7.9280208e-06 -2599.0815 0 Loop time of 3.35251 on 1 procs for 814 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 = -2598.86137561 -2599.08152779 -2599.08152779 Force two-norm initial, final = 31.7422 9.1505e-09 Force max component initial, final = 29.9804 5.29958e-09 Final line search alpha, max atom move = 1 5.29958e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4847 | 2.4847 | 2.4847 | 0.0 | 74.12 Neigh | 0.36168 | 0.36168 | 0.36168 | 0.0 | 10.79 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 4.44 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.03 Other | | 0.3558 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 158 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 : 1185032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185032 -2597.0773 -2597.0773 15132.112 -785.43064 599.00906 45582.759 -2597.0773 0 1185100 -2597.2955 -2597.2955 -1565.7752 -2552.1729 -1062.2824 -1082.8705 -2597.2955 0 1185200 -2597.2982 -2597.2982 -15.594977 54.718245 -49.90395 -51.599225 -2597.2982 0 1185300 -2597.2982 -2597.2982 -7.7616417 4.3124027 -23.171531 -4.425797 -2597.2982 0 1185400 -2597.2982 -2597.2982 13.425006 41.075549 -34.703356 33.902824 -2597.2982 0 1185500 -2597.2983 -2597.2983 7.4025962 8.6383889 13.748079 -0.17867931 -2597.2983 0 1185537 -2597.2983 -2597.2983 0.43540946 -0.67124421 0.060977433 1.9164952 -2597.2983 0 Loop time of 2.43148 on 1 procs for 505 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 = -2597.07732833 -2597.29825356 -2597.29825356 Force two-norm initial, final = 32.226 0.00142961 Force max component initial, final = 30.4885 0.0012818 Final line search alpha, max atom move = 1 0.0012818 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4992 | 1.4992 | 1.4992 | 0.0 | 61.66 Neigh | 0.47152 | 0.47152 | 0.47152 | 0.0 | 19.39 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 6.92 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.03 Other | | 0.2916 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 206 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 : 1185537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185537 -2595.4522 -2595.4522 14135.159 -1648.1105 922.72338 43130.863 -2595.4522 0 1185600 -2595.6453 -2595.6453 -908.13094 -2.7665257 -1716.9883 -1004.638 -2595.6453 0 1185700 -2595.648 -2595.648 -81.416065 -41.005965 -72.922462 -130.31977 -2595.648 0 1185800 -2595.6482 -2595.6482 135.92567 130.4897 140.2432 137.04412 -2595.6482 0 1185900 -2595.6482 -2595.6482 30.563254 29.569628 12.676815 49.443317 -2595.6482 0 1186000 -2595.6482 -2595.6482 -9.8299301 7.3783597 -12.054612 -24.813538 -2595.6482 0 1186100 -2595.6482 -2595.6482 -0.0065292915 0.080198946 -0.029806705 -0.069980115 -2595.6482 0 1186200 -2595.6482 -2595.6482 -0.0025764397 0.0085443817 0.039543648 -0.055817349 -2595.6482 0 1186300 -2595.6482 -2595.6482 0.00088439841 -0.01987573 0.003954571 0.018574355 -2595.6482 0 1186400 -2595.6482 -2595.6482 3.7251839e-05 1.9572745e-05 9.8424963e-05 -6.2421923e-06 -2595.6482 0 1186500 -2595.6482 -2595.6482 -7.2844857e-06 -2.3728255e-05 2.6715768e-06 -7.967789e-07 -2595.6482 0 1186593 -2595.6482 -2595.6482 1.1821473e-07 1.5501732e-07 9.1352914e-08 1.0827394e-07 -2595.6482 0 Loop time of 4.33018 on 1 procs for 1056 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 = -2595.45215712 -2595.64816903 -2595.64816903 Force two-norm initial, final = 30.4813 1.8886e-10 Force max component initial, final = 28.864 1.03806e-10 Final line search alpha, max atom move = 1 1.03806e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1648 | 3.1648 | 3.1648 | 0.0 | 73.09 Neigh | 0.42776 | 0.42776 | 0.42776 | 0.0 | 9.88 Comm | 0.20894 | 0.20894 | 0.20894 | 0.0 | 4.83 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.03 Other | | 0.5271 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 173 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 : 1186593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186593 -2596.1609 -2596.1609 -4067.0256 -875.70689 1091.9478 -12417.318 -2596.1609 0 1186600 -2596.1738 -2596.1738 377.07907 -590.86941 865.14523 856.96138 -2596.1738 0 1186700 -2596.1798 -2596.1798 -5.347397 -9.0240598 -75.368519 68.350388 -2596.1798 0 1186800 -2596.1799 -2596.1799 20.834751 -9.8816449 -17.804376 90.190274 -2596.1799 0 1186900 -2596.1799 -2596.1799 10.44221 24.866482 17.033403 -10.573254 -2596.1799 0 1187000 -2596.1799 -2596.1799 1.7050956 2.1346122 1.325385 1.6552894 -2596.1799 0 1187025 -2596.1799 -2596.1799 -0.30330373 -0.22702214 -0.25468428 -0.42820476 -2596.1799 0 Loop time of 1.98262 on 1 procs for 432 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 = -2596.16087638 -2596.17991753 -2596.17991753 Force two-norm initial, final = 8.80147 0.000526643 Force max component initial, final = 8.31432 0.000286718 Final line search alpha, max atom move = 1 0.000286718 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 57.70 Neigh | 0.54464 | 0.54464 | 0.54464 | 0.0 | 27.47 Comm | 0.095535 | 0.095535 | 0.095535 | 0.0 | 4.82 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Other | | 0.1978 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 170 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 : 1187025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187025 -2594.5653 -2594.5653 12651.918 -2176.9119 1340.4393 38792.228 -2594.5653 0 1187100 -2594.7186 -2594.7186 -1118.8438 3089.8913 -2327.4082 -4119.0146 -2594.7186 0 1187200 -2594.7223 -2594.7223 -32.968236 -28.528575 -68.173384 -2.2027499 -2594.7223 0 1187300 -2594.7223 -2594.7223 -2.5452238 -8.7006087 1.0938547 -0.028917409 -2594.7223 0 1187400 -2594.7223 -2594.7223 5.6607611 3.6845954 17.475915 -4.1782266 -2594.7223 0 1187500 -2594.7223 -2594.7223 -0.2093629 0.35745926 -0.5605052 -0.42504276 -2594.7223 0 1187600 -2594.7223 -2594.7223 -0.013050997 -0.055864324 0.050402388 -0.033691056 -2594.7223 0 1187621 -2594.7223 -2594.7223 0.022368187 0.001064616 -0.028306 0.094345946 -2594.7223 0 Loop time of 2.70984 on 1 procs for 596 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 = -2594.56531981 -2594.72234328 -2594.72234328 Force two-norm initial, final = 27.4019 6.69669e-05 Force max component initial, final = 25.9697 6.31591e-05 Final line search alpha, max atom move = 1 6.31591e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7684 | 1.7684 | 1.7684 | 0.0 | 65.26 Neigh | 0.58701 | 0.58701 | 0.58701 | 0.0 | 21.66 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 5.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.03 Other | | 0.2111 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 211 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 : 1187621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187621 -2593.3494 -2593.3494 10679.859 -2491.0639 1125.1808 33405.46 -2593.3494 0 1187700 -2593.4668 -2593.4668 436.17099 1328.146 -476.96965 457.33662 -2593.4668 0 1187800 -2593.4678 -2593.4678 -121.15623 -256.23253 -116.65095 9.4147973 -2593.4678 0 1187900 -2593.4678 -2593.4678 -13.377265 -26.569683 -7.9304111 -5.6317009 -2593.4678 0 1188000 -2593.4678 -2593.4678 0.40536078 1.9006953 0.39857303 -1.083186 -2593.4678 0 1188100 -2593.4678 -2593.4678 0.3205776 0.53934176 0.14466665 0.2777244 -2593.4678 0 1188172 -2593.4678 -2593.4678 0.15331519 0.30044205 0.027872737 0.13163077 -2593.4678 0 Loop time of 2.56611 on 1 procs for 551 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 = -2593.34937986 -2593.46781322 -2593.46781322 Force two-norm initial, final = 23.6303 0.000229452 Force max component initial, final = 22.3744 0.000201328 Final line search alpha, max atom move = 1 0.000201328 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6558 | 1.6558 | 1.6558 | 0.0 | 64.52 Neigh | 0.56606 | 0.56606 | 0.56606 | 0.0 | 22.06 Comm | 0.12102 | 0.12102 | 0.12102 | 0.0 | 4.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.03 Other | | 0.2224 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 220 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 : 1188172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188172 -2592.3387 -2592.3387 8845.0253 -2416.7167 1005.4445 27946.348 -2592.3387 0 1188200 -2592.4163 -2592.4163 -82.937278 -4594.2897 -1305.5509 5651.0287 -2592.4163 0 1188300 -2592.4226 -2592.4226 -13.227874 7.8623838 23.461571 -71.007577 -2592.4226 0 1188400 -2592.4226 -2592.4226 62.891442 -79.057922 209.59078 58.141471 -2592.4226 0 1188500 -2592.4226 -2592.4226 -19.699927 -27.506748 -3.485862 -28.107171 -2592.4226 0 1188600 -2592.4226 -2592.4226 -0.10357858 4.2716537 -5.9769472 1.3945578 -2592.4226 0 1188680 -2592.4226 -2592.4226 -0.25908006 0.063433702 -0.74892971 -0.091744172 -2592.4226 0 Loop time of 2.38715 on 1 procs for 508 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 = -2592.33871071 -2592.42263037 -2592.42263037 Force two-norm initial, final = 19.7812 0.000596991 Force max component initial, final = 18.7259 0.000501994 Final line search alpha, max atom move = 1 0.000501994 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5799 | 1.5799 | 1.5799 | 0.0 | 66.18 Neigh | 0.43471 | 0.43471 | 0.43471 | 0.0 | 18.21 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 4.19 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.03 Other | | 0.2716 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 193 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 : 1188680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188680 -2591.5307 -2591.5307 7166.8161 -1982.7081 899.72053 22583.436 -2591.5307 0 1188700 -2591.5795 -2591.5795 -971.50153 1509.3922 -578.93321 -3844.9636 -2591.5795 0 1188800 -2591.5856 -2591.5856 -106.17503 -170.10996 -36.484997 -111.93013 -2591.5856 0 1188900 -2591.5858 -2591.5858 -6.9994845 -15.490063 33.969975 -39.478366 -2591.5858 0 1189000 -2591.5858 -2591.5858 -27.242153 -87.790261 38.224994 -32.161191 -2591.5858 0 1189100 -2591.5858 -2591.5858 0.052765308 -1.0907621 1.233976 0.015081991 -2591.5858 0 1189200 -2591.5858 -2591.5858 -0.01289442 -0.052406513 -0.17930668 0.19302993 -2591.5858 0 1189300 -2591.5858 -2591.5858 0.012744748 -0.00066982311 0.00084479773 0.038059269 -2591.5858 0 1189400 -2591.5858 -2591.5858 0.0059794542 0.0058807116 0.0054465287 0.0066111224 -2591.5858 0 1189494 -2591.5858 -2591.5858 -8.3336396e-07 -4.1047137e-06 -4.1858903e-06 5.7905122e-06 -2591.5858 0 Loop time of 3.44647 on 1 procs for 814 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 = -2591.53074344 -2591.58578812 -2591.58578812 Force two-norm initial, final = 15.9745 5.55049e-09 Force max component initial, final = 15.1379 3.88143e-09 Final line search alpha, max atom move = 1 3.88143e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.512 | 2.512 | 2.512 | 0.0 | 72.89 Neigh | 0.48756 | 0.48756 | 0.48756 | 0.0 | 14.15 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 4.68 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.03 Other | | 0.2844 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 191 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 : 1189494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189494 -2590.9195 -2590.9195 5345.9789 -1653.0384 622.27489 17068.7 -2590.9195 0 1189500 -2590.9406 -2590.9406 -523.4969 -538.04855 576.89103 -1609.3332 -2590.9406 0 1189600 -2590.9514 -2590.9514 -38.430542 -30.90094 -119.3735 34.982809 -2590.9514 0 1189700 -2590.9514 -2590.9514 -15.083588 138.96652 -196.27477 12.057484 -2590.9514 0 1189800 -2590.9514 -2590.9514 -0.94739828 -2.202049 1.2719804 -1.9121263 -2590.9514 0 1189900 -2590.9514 -2590.9514 0.30694538 -0.19341899 2.7049487 -1.5906935 -2590.9514 0 1190000 -2590.9514 -2590.9514 0.0008424476 0.010492683 0.041349764 -0.049315104 -2590.9514 0 1190100 -2590.9514 -2590.9514 8.0260223e-05 -1.3920153e-05 0.00033112801 -7.6427188e-05 -2590.9514 0 1190200 -2590.9514 -2590.9514 1.3381859e-07 1.4857094e-07 1.4329894e-07 1.095859e-07 -2590.9514 0 1190300 -2590.9514 -2590.9514 7.5944599e-08 -3.182642e-08 1.3991679e-07 1.1974343e-07 -2590.9514 0 1190310 -2590.9514 -2590.9514 2.5793408e-07 9.2998618e-08 3.5705345e-07 3.2375017e-07 -2590.9514 0 Loop time of 3.34226 on 1 procs for 816 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 = -2590.91951619 -2590.95144926 -2590.95144926 Force two-norm initial, final = 12.0786 3.32381e-10 Force max component initial, final = 11.4447 2.39458e-10 Final line search alpha, max atom move = 1 2.39458e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4509 | 2.4509 | 2.4509 | 0.0 | 73.33 Neigh | 0.3711 | 0.3711 | 0.3711 | 0.0 | 11.10 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 3.39 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.03 Other | | 0.4055 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 160 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 : 1190310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190310 -2590.4986 -2590.4986 3682.296 -1282.0688 538.95055 11790.006 -2590.4986 0 1190400 -2590.5137 -2590.5137 -504.56983 -931.01938 -106.06222 -476.62791 -2590.5137 0 1190500 -2590.5139 -2590.5139 6.6504702 12.754382 -3.9494759 11.146504 -2590.5139 0 1190600 -2590.5139 -2590.5139 9.2322346 7.9130177 10.157442 9.6262441 -2590.5139 0 1190700 -2590.5139 -2590.5139 2.6552716 -2.3598602 8.5238451 1.80183 -2590.5139 0 1190756 -2590.5139 -2590.5139 0.38934687 0.6397699 0.28546517 0.24280555 -2590.5139 0 Loop time of 2.03734 on 1 procs for 446 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 = -2590.49857032 -2590.51394664 -2590.51394664 Force two-norm initial, final = 8.3493 0.000528458 Force max component initial, final = 7.90715 0.000429149 Final line search alpha, max atom move = 1 0.000429149 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3403 | 1.3403 | 1.3403 | 0.0 | 65.79 Neigh | 0.33943 | 0.33943 | 0.33943 | 0.0 | 16.66 Comm | 0.072661 | 0.072661 | 0.072661 | 0.0 | 3.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.03 Other | | 0.2843 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 152 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 : 1190756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190756 -2590.263 -2590.263 2208.5477 -431.69538 308.96323 6748.3754 -2590.263 0 1190800 -2590.2677 -2590.2677 -664.59224 -563.53886 -448.46672 -981.77114 -2590.2677 0 1190900 -2590.268 -2590.268 -16.904749 -5.0725774 2.7018007 -48.343472 -2590.268 0 1191000 -2590.268 -2590.268 -7.0037381 -1.7568679 -13.119983 -6.1343639 -2590.268 0 1191100 -2590.268 -2590.268 2.6185364 3.7370745 1.3629632 2.7555715 -2590.268 0 1191200 -2590.268 -2590.268 0.007334145 -0.0011930046 -0.049103157 0.072298596 -2590.268 0 1191276 -2590.268 -2590.268 0.029496173 0.046014533 0.018883143 0.023590844 -2590.268 0 Loop time of 2.21345 on 1 procs for 520 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 = -2590.26302306 -2590.26799549 -2590.26799549 Force two-norm initial, final = 4.7527 3.72302e-05 Force max component initial, final = 4.52664 3.08685e-05 Final line search alpha, max atom move = 1 3.08685e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6322 | 1.6322 | 1.6322 | 0.0 | 73.74 Neigh | 0.31822 | 0.31822 | 0.31822 | 0.0 | 14.38 Comm | 0.045781 | 0.045781 | 0.045781 | 0.0 | 2.07 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.03 Other | | 0.2164 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191276 -2590.2114 -2590.2114 408.2823 -185.78828 32.24292 1378.3923 -2590.2114 0 1191300 -2590.2116 -2590.2116 -40.740452 -97.514789 46.145325 -70.851892 -2590.2116 0 1191400 -2590.2116 -2590.2116 -4.2215075 -8.3102155 -5.321942 0.96763498 -2590.2116 0 1191500 -2590.2116 -2590.2116 -0.020715198 -0.0051004436 -0.054106274 -0.002938875 -2590.2116 0 1191600 -2590.2116 -2590.2116 0.002074377 0.0021678881 0.0028365334 0.0012187096 -2590.2116 0 1191700 -2590.2116 -2590.2116 2.8626745e-06 2.7916575e-06 2.3902111e-06 3.406155e-06 -2590.2116 0 1191752 -2590.2116 -2590.2116 -1.460489e-07 -1.0805965e-07 -1.8312514e-07 -1.4696191e-07 -2590.2116 0 Loop time of 1.85251 on 1 procs for 476 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 = -2590.21137884 -2590.21162739 -2590.21162739 Force two-norm initial, final = 0.9868 3.71301e-10 Force max component initial, final = 0.924681 1.2285e-10 Final line search alpha, max atom move = 1 1.2285e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 78.76 Neigh | 0.13539 | 0.13539 | 0.13539 | 0.0 | 7.31 Comm | 0.065317 | 0.065317 | 0.065317 | 0.0 | 3.53 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.03 Other | | 0.192 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191752 -2590.3419 -2590.3419 -1029.8031 391.0387 -125.899 -3354.5489 -2590.3419 0 1191800 -2590.3432 -2590.3432 77.692133 -29.399325 124.96715 137.50858 -2590.3432 0 1191900 -2590.3432 -2590.3432 11.250195 15.42674 1.2743085 17.049535 -2590.3432 0 1192000 -2590.3432 -2590.3432 7.101002 10.522525 4.9838768 5.7966039 -2590.3432 0 1192100 -2590.3432 -2590.3432 0.29348058 1.0637082 0.3569177 -0.5401842 -2590.3432 0 1192200 -2590.3432 -2590.3432 -0.0054716115 0.053166438 -0.0037515223 -0.06582975 -2590.3432 0 1192300 -2590.3432 -2590.3432 -0.0024372532 -0.0085435518 0.0076217736 -0.0063899814 -2590.3432 0 1192335 -2590.3432 -2590.3432 0.024561712 0.017421892 0.00076072003 0.055502523 -2590.3432 0 Loop time of 2.40084 on 1 procs for 583 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 = -2590.34189958 -2590.34322594 -2590.34322594 Force two-norm initial, final = 2.37805 4.22148e-05 Force max component initial, final = 2.25041 3.7234e-05 Final line search alpha, max atom move = 1 3.7234e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8872 | 1.8872 | 1.8872 | 0.0 | 78.60 Neigh | 0.2776 | 0.2776 | 0.2776 | 0.0 | 11.56 Comm | 0.051817 | 0.051817 | 0.051817 | 0.0 | 2.16 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.03 Other | | 0.1833 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62636 ave 62636 max 62636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62636 Ave neighs/atom = 539.966 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192335 -2590.656 -2590.656 -2433.6731 1007.2335 -193.8917 -8114.361 -2590.656 0 1192400 -2590.6637 -2590.6637 -97.287344 639.16942 -261.49594 -669.53552 -2590.6637 0 1192500 -2590.6639 -2590.6639 10.871902 14.650155 22.97388 -5.0083292 -2590.6639 0 1192600 -2590.6639 -2590.6639 -4.7056502 -3.7023394 -7.4918598 -2.9227514 -2590.6639 0 1192700 -2590.6639 -2590.6639 -5.854121 -7.9737319 -3.8837965 -5.7048347 -2590.6639 0 1192800 -2590.6639 -2590.6639 -2.2665016 -2.0639543 -2.3170566 -2.4184939 -2590.6639 0 1192875 -2590.6639 -2590.6639 0.0010397774 -0.0068266671 0.013656174 -0.0037101746 -2590.6639 0 Loop time of 2.31958 on 1 procs for 540 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 = -2590.65601465 -2590.6638869 -2590.6638869 Force two-norm initial, final = 5.75309 1.08071e-05 Force max component initial, final = 5.44328 9.15988e-06 Final line search alpha, max atom move = 1 9.15988e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 68.24 Neigh | 0.40942 | 0.40942 | 0.40942 | 0.0 | 17.65 Comm | 0.098107 | 0.098107 | 0.098107 | 0.0 | 4.23 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.03 Other | | 0.2283 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 148 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 : 1192875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192875 -2591.1576 -2591.1576 -4034.0997 1202.6646 -469.57576 -12835.388 -2591.1576 0 1192900 -2591.1759 -2591.1759 -1348.8878 -1081.5723 -1681.6168 -1283.4742 -2591.1759 0 1193000 -2591.1776 -2591.1776 -55.075023 -121.29205 -28.690655 -15.242368 -2591.1776 0 1193100 -2591.1776 -2591.1776 1.5677571 -15.838046 6.5320881 14.009229 -2591.1776 0 1193200 -2591.1776 -2591.1776 -1.0178847 -3.9375808 2.4409087 -1.556982 -2591.1776 0 1193300 -2591.1776 -2591.1776 0.0069614873 0.30493533 -1.0554051 0.77135418 -2591.1776 0 1193400 -2591.1776 -2591.1776 -0.0057484581 -0.21199695 -0.59373056 0.78848214 -2591.1776 0 1193410 -2591.1776 -2591.1776 0.13927233 0.43720291 0.62752095 -0.64690687 -2591.1776 0 Loop time of 2.52042 on 1 procs for 535 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 = -2591.15756045 -2591.17756664 -2591.17756664 Force two-norm initial, final = 9.07489 0.00068493 Force max component initial, final = 8.60925 0.000433908 Final line search alpha, max atom move = 1 0.000433908 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7216 | 1.7216 | 1.7216 | 0.0 | 68.31 Neigh | 0.45362 | 0.45362 | 0.45362 | 0.0 | 18.00 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 4.68 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.03 Other | | 0.2263 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 200 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 : 1193410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193410 -2591.8519 -2591.8519 -5521.2948 1471.8842 -641.586 -17394.183 -2591.8519 0 1193500 -2591.8891 -2591.8891 -153.07812 -560.96606 553.83411 -452.10241 -2591.8891 0 1193600 -2591.8894 -2591.8894 -139.87302 -122.77562 -62.715997 -234.12745 -2591.8894 0 1193700 -2591.8894 -2591.8894 -11.399415 10.518628 -24.798388 -19.918484 -2591.8894 0 1193800 -2591.8894 -2591.8894 5.6127346 15.457836 15.953657 -14.573288 -2591.8894 0 1193900 -2591.8894 -2591.8894 0.75826371 0.57226049 2.8785529 -1.1760222 -2591.8894 0 1194000 -2591.8894 -2591.8894 0.00085260776 -0.0026527614 0.0026979296 0.002512655 -2591.8894 0 1194100 -2591.8894 -2591.8894 0.00066510046 0.0034529741 0.001023943 -0.0024816157 -2591.8894 0 1194200 -2591.8894 -2591.8894 9.1780037e-08 2.1270127e-07 -2.836961e-08 9.1008451e-08 -2591.8894 0 1194224 -2591.8894 -2591.8894 -7.5129773e-08 -2.6681335e-07 -9.5649485e-08 1.3707352e-07 -2591.8894 0 Loop time of 3.49179 on 1 procs for 814 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 = -2591.85187247 -2591.88938792 -2591.88938792 Force two-norm initial, final = 12.2923 4.27434e-10 Force max component initial, final = 11.6648 1.78879e-10 Final line search alpha, max atom move = 1 1.78879e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5253 | 2.5253 | 2.5253 | 0.0 | 72.32 Neigh | 0.46874 | 0.46874 | 0.46874 | 0.0 | 13.42 Comm | 0.14225 | 0.14225 | 0.14225 | 0.0 | 4.07 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.03 Other | | 0.3541 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 202 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 : 1194224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194224 -2592.7454 -2592.7454 -6957.0964 1791.1705 -858.04588 -21804.414 -2592.7454 0 1194300 -2592.8042 -2592.8042 76.64275 24.481255 53.180287 152.26671 -2592.8042 0 1194400 -2592.8056 -2592.8056 -7.0986799 37.998962 -52.746797 -6.5482047 -2592.8056 0 1194500 -2592.8056 -2592.8056 -5.3614687 -16.702099 7.8747347 -7.2570418 -2592.8056 0 1194600 -2592.8056 -2592.8056 2.9251474 1.3036162 0.66301466 6.8088113 -2592.8056 0 1194700 -2592.8056 -2592.8056 -0.047610556 0.31510203 0.12405034 -0.58198404 -2592.8056 0 1194800 -2592.8056 -2592.8056 0.076487885 0.48367406 0.16368663 -0.41789703 -2592.8056 0 1194874 -2592.8056 -2592.8056 -0.10339494 -0.094140646 -0.095246762 -0.1207974 -2592.8056 0 Loop time of 2.92042 on 1 procs for 650 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 = -2592.74536198 -2592.80560593 -2592.80560593 Force two-norm initial, final = 15.4128 0.000152343 Force max component initial, final = 14.6186 8.09878e-05 Final line search alpha, max atom move = 1 8.09878e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9359 | 1.9359 | 1.9359 | 0.0 | 66.29 Neigh | 0.56364 | 0.56364 | 0.56364 | 0.0 | 19.30 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 5.78 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.03 Other | | 0.2509 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 198 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 : 1194874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194874 -2593.8427 -2593.8427 -8322.4311 1949.2494 -921.99007 -25994.553 -2593.8427 0 1194900 -2593.9234 -2593.9234 691.08636 -658.87712 224.19992 2507.9363 -2593.9234 0 1195000 -2593.9302 -2593.9302 149.72905 -44.092284 179.79839 313.48104 -2593.9302 0 1195100 -2593.9303 -2593.9303 -5.3071106 -1.7260864 -4.4199591 -9.7752863 -2593.9303 0 1195200 -2593.9303 -2593.9303 1.1624429 1.2295552 -0.48331723 2.7410907 -2593.9303 0 1195300 -2593.9303 -2593.9303 1.3408715 1.5418083 1.053167 1.4276393 -2593.9303 0 1195358 -2593.9303 -2593.9303 0.65222645 1.3878976 0.84466521 -0.27588345 -2593.9303 0 Loop time of 2.30277 on 1 procs for 484 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 = -2593.84267299 -2593.93032923 -2593.93032923 Force two-norm initial, final = 18.3711 0.00114995 Force max component initial, final = 17.4221 0.000929792 Final line search alpha, max atom move = 1 0.000929792 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4179 | 1.4179 | 1.4179 | 0.0 | 61.57 Neigh | 0.65973 | 0.65973 | 0.65973 | 0.0 | 28.65 Comm | 0.065161 | 0.065161 | 0.065161 | 0.0 | 2.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.03 Other | | 0.1591 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 190 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 : 1195358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195358 -2595.1456 -2595.1456 -9707.5224 1913.1571 -1153.3547 -29882.369 -2595.1456 0 1195400 -2595.2584 -2595.2584 1506.1319 2795.9975 -588.57395 2310.9722 -2595.2584 0 1195500 -2595.2638 -2595.2638 -158.67813 -261.88161 -314.80022 100.64745 -2595.2638 0 1195600 -2595.264 -2595.264 -47.839128 -95.309327 -77.037046 28.828991 -2595.264 0 1195700 -2595.264 -2595.264 -1.4495747 5.4181681 8.1265724 -17.893465 -2595.264 0 1195800 -2595.264 -2595.264 0.865202 3.7341529 1.5893496 -2.7278966 -2595.264 0 1195900 -2595.264 -2595.264 -0.1359129 0.037722477 -0.10836138 -0.3370998 -2595.264 0 1195998 -2595.264 -2595.264 -0.013655621 -0.0089782045 -0.022937846 -0.0090508126 -2595.264 0 Loop time of 2.91598 on 1 procs for 640 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 = -2595.14561828 -2595.26399614 -2595.26399614 Force two-norm initial, final = 21.1157 1.94221e-05 Force max component initial, final = 20.02 1.53613e-05 Final line search alpha, max atom move = 1 1.53613e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9146 | 1.9146 | 1.9146 | 0.0 | 65.66 Neigh | 0.60787 | 0.60787 | 0.60787 | 0.0 | 20.85 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 4.65 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.03 Other | | 0.2568 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 208 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 : 1195998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195998 -2596.6424 -2596.6424 -10934.238 1730.4975 -1109.6259 -33423.587 -2596.6424 0 1196000 -2596.6517 -2596.6517 -6542.8689 -10417.507 -9760.5807 549.48115 -2596.6517 0 1196100 -2596.7899 -2596.7899 1467.3477 2220.8351 1010.2781 1170.93 -2596.7899 0 1196200 -2596.7913 -2596.7913 -18.15769 -50.316612 15.093209 -19.249668 -2596.7913 0 1196300 -2596.7914 -2596.7914 -6.8954516 -2.7125219 9.1031856 -27.077019 -2596.7914 0 1196400 -2596.7914 -2596.7914 4.5479774 2.1701205 3.0544131 8.4193986 -2596.7914 0 1196500 -2596.7914 -2596.7914 0.49114117 -0.19779121 1.1894651 0.48174958 -2596.7914 0 1196600 -2596.7914 -2596.7914 0.78091314 1.0916699 1.8311551 -0.58008562 -2596.7914 0 1196700 -2596.7914 -2596.7914 -0.19784583 -0.21985725 -0.2667036 -0.10697664 -2596.7914 0 1196800 -2596.7914 -2596.7914 0.016997857 0.013177107 0.10503501 -0.067218551 -2596.7914 0 1196900 -2596.7914 -2596.7914 -3.4733599e-05 -0.00037060568 9.1109269e-05 0.00017529561 -2596.7914 0 1197000 -2596.7914 -2596.7914 -1.5304882e-05 -2.3759457e-05 8.3279111e-06 -3.04831e-05 -2596.7914 0 1197057 -2596.7914 -2596.7914 -5.8213122e-08 -1.8267662e-07 -2.109655e-07 2.1900275e-07 -2596.7914 0 Loop time of 4.38475 on 1 procs for 1059 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 = -2596.64237336 -2596.79135778 -2596.79135778 Force two-norm initial, final = 23.5936 6.0255e-10 Force max component initial, final = 22.3824 1.46662e-10 Final line search alpha, max atom move = 1 1.46662e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3036 | 3.3036 | 3.3036 | 0.0 | 75.34 Neigh | 0.43654 | 0.43654 | 0.43654 | 0.0 | 9.96 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 3.50 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.03 Other | | 0.4893 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 168 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 : 1197057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197057 -2598.296 -2598.296 -11653.226 1268.0156 -994.68225 -35233.013 -2598.296 0 1197100 -2598.458 -2598.458 -5464.4731 -9201.7622 -4352.4089 -2839.2481 -2598.458 0 1197200 -2598.4675 -2598.4675 -105.87782 -269.38646 -126.27796 78.030973 -2598.4675 0 1197300 -2598.4677 -2598.4677 -61.765188 15.895397 -76.84396 -124.347 -2598.4677 0 1197400 -2598.4677 -2598.4677 6.4030665 -17.652712 62.470813 -25.608901 -2598.4677 0 1197500 -2598.4677 -2598.4677 -0.84829931 -1.7406439 0.39119191 -1.1954459 -2598.4677 0 1197600 -2598.4677 -2598.4677 -0.11473141 -0.68551046 0.24132988 0.099986366 -2598.4677 0 1197700 -2598.4677 -2598.4677 0.043541809 0.094510724 -0.05741488 0.093529584 -2598.4677 0 1197800 -2598.4677 -2598.4677 7.1025177e-07 0.00037742201 -0.00024437555 -0.00013091571 -2598.4677 0 1197900 -2598.4677 -2598.4677 -8.5438085e-05 -8.4574347e-05 -0.00014634857 -2.5391344e-05 -2598.4677 0 1198000 -2598.4677 -2598.4677 -1.3109076e-07 -1.2632305e-06 4.1096675e-07 4.5899148e-07 -2598.4677 0 1198017 -2598.4677 -2598.4677 2.7108241e-07 3.9252846e-07 1.472496e-07 2.7346916e-07 -2598.4677 0 Loop time of 4.02383 on 1 procs for 960 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 = -2598.29598318 -2598.46773149 -2598.46773149 Force two-norm initial, final = 24.8962 3.80829e-10 Force max component initial, final = 23.5824 2.62567e-10 Final line search alpha, max atom move = 1 2.62567e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8629 | 2.8629 | 2.8629 | 0.0 | 71.15 Neigh | 0.56355 | 0.56355 | 0.56355 | 0.0 | 14.01 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 3.65 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.03 Other | | 0.4487 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 182 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 : 1198017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198017 -2600.0263 -2600.0263 -11928.477 523.34897 -728.67136 -35580.108 -2600.0263 0 1198100 -2600.2013 -2600.2013 1384.6352 2160.3376 1214.7079 778.86024 -2600.2013 0 1198200 -2600.2048 -2600.2048 -78.932313 28.436304 -234.73598 -30.497263 -2600.2048 0 1198300 -2600.2049 -2600.2049 -40.993354 -20.346694 -42.891385 -59.741983 -2600.2049 0 1198400 -2600.2049 -2600.2049 0.59516926 -1.4579614 5.2806694 -2.0372002 -2600.2049 0 1198500 -2600.2049 -2600.2049 0.88863614 0.75238647 0.56386152 1.3496604 -2600.2049 0 1198600 -2600.2049 -2600.2049 0.003656617 0.0051128017 -0.00082762946 0.0066846787 -2600.2049 0 1198700 -2600.2049 -2600.2049 2.8011155e-05 0.00010067446 2.3061364e-05 -3.9702358e-05 -2600.2049 0 1198764 -2600.2049 -2600.2049 1.8804205e-07 5.6789328e-06 -4.859232e-06 -2.5557458e-07 -2600.2049 0 Loop time of 3.34453 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 = -2600.02631732 -2600.20487622 -2600.20487622 Force two-norm initial, final = 25.149 5.01789e-09 Force max component initial, final = 23.8025 3.79671e-09 Final line search alpha, max atom move = 1 3.79671e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1335 | 2.1335 | 2.1335 | 0.0 | 63.79 Neigh | 0.67963 | 0.67963 | 0.67963 | 0.0 | 20.32 Comm | 0.19626 | 0.19626 | 0.19626 | 0.0 | 5.87 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.03 Other | | 0.3339 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 216 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 : 1198764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198764 -2601.697 -2601.697 -11228.53 -419.28074 -129.36107 -33136.949 -2601.697 0 1198800 -2601.8423 -2601.8423 -323.42094 -2057.7126 -569.68395 1657.1337 -2601.8423 0 1198900 -2601.8535 -2601.8535 124.23119 464.18675 -11.521837 -79.971339 -2601.8535 0 1199000 -2601.8536 -2601.8536 -31.416061 -14.874969 23.569832 -102.94305 -2601.8536 0 1199100 -2601.8536 -2601.8536 -5.9445075 -18.085324 -0.38961043 0.64141223 -2601.8536 0 1199200 -2601.8536 -2601.8536 -4.2469447 6.1245824 -16.641133 -2.2242831 -2601.8536 0 1199300 -2601.8536 -2601.8536 7.2794428 4.5580825 12.27105 5.0091962 -2601.8536 0 1199400 -2601.8536 -2601.8536 -0.74653226 -0.71740946 -1.0154803 -0.50670698 -2601.8536 0 1199500 -2601.8536 -2601.8536 0.92322521 0.36703357 0.97227699 1.4303651 -2601.8536 0 1199600 -2601.8536 -2601.8536 0.32684858 0.61490848 -0.10951847 0.47515574 -2601.8536 0 1199700 -2601.8536 -2601.8536 0.13032089 0.22345191 0.22043303 -0.052922272 -2601.8536 0 1199800 -2601.8536 -2601.8536 0.063597286 0.072295112 0.0051019354 0.11339481 -2601.8536 0 1199894 -2601.8536 -2601.8536 -0.011421198 -0.0096902357 -0.0086298243 -0.015943535 -2601.8536 0 Loop time of 4.80738 on 1 procs for 1130 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 = -2601.69699802 -2601.85361621 -2601.85361621 Force two-norm initial, final = 23.4436 1.37596e-05 Force max component initial, final = 22.1567 1.06614e-05 Final line search alpha, max atom move = 1 1.06614e-05 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3756 | 3.3756 | 3.3756 | 0.0 | 70.22 Neigh | 0.6538 | 0.6538 | 0.6538 | 0.0 | 13.60 Comm | 0.24809 | 0.24809 | 0.24809 | 0.0 | 5.16 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.03 Other | | 0.5281 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 240 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 : 1199894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199894 -2603.0973 -2603.0973 -9298.1111 -1787.5063 866.21828 -26973.045 -2603.0973 0 1199900 -2603.1669 -2603.1669 -5678.0518 -8899.4184 -5908.5082 -2226.2288 -2603.1669 0 1200000 -2603.2 -2603.2 -263.8256 123.68187 -717.25044 -197.90821 -2603.2 0 1200100 -2603.2005 -2603.2005 0.69000189 13.13155 17.930015 -28.991559 -2603.2005 0 1200200 -2603.2006 -2603.2006 9.4816217 -9.6901699 22.270167 15.864868 -2603.2006 0 1200300 -2603.2006 -2603.2006 -0.67903363 -0.50831688 -0.39507777 -1.1337062 -2603.2006 0 1200400 -2603.2006 -2603.2006 -0.35308777 -0.55244832 -0.15556489 -0.3512501 -2603.2006 0 1200500 -2603.2006 -2603.2006 -0.024285477 -0.023833816 -0.015926296 -0.033096321 -2603.2006 0 1200600 -2603.2006 -2603.2006 0.00011707425 9.76678e-05 0.00012257548 0.00013097948 -2603.2006 0 1200615 -2603.2006 -2603.2006 1.9448195e-07 -0.0001029904 -0.00010440693 0.00020798078 -2603.2006 0 Loop time of 2.98956 on 1 procs for 721 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 = -2603.0973237 -2603.20057322 -2603.20057322 Force two-norm initial, final = 19.1421 1.71585e-07 Force max component initial, final = 18.027 1.39012e-07 Final line search alpha, max atom move = 1 1.39012e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.005 | 2.005 | 2.005 | 0.0 | 67.07 Neigh | 0.50844 | 0.50844 | 0.50844 | 0.0 | 17.01 Comm | 0.12629 | 0.12629 | 0.12629 | 0.0 | 4.22 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.03 Other | | 0.3486 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 182 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 : 1200615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200615 -2603.977 -2603.977 -5755.045 -3139.0302 2190.7893 -16316.894 -2603.977 0 1200700 -2604.0136 -2604.0136 -439.629 170.67259 105.44831 -1595.0079 -2604.0136 0 1200800 -2604.0143 -2604.0143 -14.392621 -25.301081 -38.565301 20.688519 -2604.0143 0 1200900 -2604.0143 -2604.0143 -0.44304676 0.081009923 -9.2920574 7.8819072 -2604.0143 0 1201000 -2604.0143 -2604.0143 -0.86214176 -2.2422511 -1.6333257 1.2891516 -2604.0143 0 1201100 -2604.0143 -2604.0143 -0.35885806 -0.080989064 0.38832859 -1.3839137 -2604.0143 0 1201200 -2604.0143 -2604.0143 -0.022419735 -0.096153509 0.015790818 0.013103486 -2604.0143 0 1201300 -2604.0143 -2604.0143 0.01279906 0.0013552036 0.022607203 0.014434772 -2604.0143 0 1201350 -2604.0143 -2604.0143 -5.7443493e-05 0.00090125013 0.0011120263 -0.0021856069 -2604.0143 0 Loop time of 3.01826 on 1 procs for 735 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 = -2603.97697086 -2604.01428519 -2604.01428519 Force two-norm initial, final = 11.8504 1.77986e-06 Force max component initial, final = 10.9012 1.46026e-06 Final line search alpha, max atom move = 1 1.46026e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.164 | 2.164 | 2.164 | 0.0 | 71.70 Neigh | 0.40366 | 0.40366 | 0.40366 | 0.0 | 13.37 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 4.34 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.03 Other | | 0.3183 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 170 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 : 1201350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201350 -2604.1523 -2604.1523 -1211.5174 -4439.894 3645.1468 -2839.8051 -2604.1523 0 1201400 -2604.1535 -2604.1535 -37.068886 -15.727199 56.211515 -151.69097 -2604.1535 0 1201500 -2604.1535 -2604.1535 0.24726903 -5.1635859 15.522347 -9.6169538 -2604.1535 0 1201600 -2604.1535 -2604.1535 1.5925514 -0.72139568 1.0129587 4.4860913 -2604.1535 0 1201700 -2604.1535 -2604.1535 0.29916765 0.41745527 0.59758405 -0.11753637 -2604.1535 0 1201800 -2604.1535 -2604.1535 0.61045877 -0.32336607 0.74437751 1.4103649 -2604.1535 0 1201900 -2604.1535 -2604.1535 -0.082044012 -0.62837372 0.10632194 0.27591975 -2604.1535 0 1202000 -2604.1535 -2604.1535 0.055146589 0.085588181 0.15474314 -0.074891552 -2604.1535 0 1202100 -2604.1535 -2604.1535 -0.28454917 -0.29155592 -0.4023201 -0.1597715 -2604.1535 0 1202200 -2604.1535 -2604.1535 -0.0059333904 -0.010064017 -0.0055863113 -0.002149843 -2604.1535 0 1202300 -2604.1535 -2604.1535 -9.8963984e-07 5.1023679e-06 7.7474952e-06 -1.5818783e-05 -2604.1535 0 1202400 -2604.1535 -2604.1535 -5.7754491e-09 -3.1623591e-08 4.6581257e-08 -3.2284014e-08 -2604.1535 0 1202500 -2604.1535 -2604.1535 7.5130944e-09 1.7283326e-08 -2.7188772e-08 3.2444729e-08 -2604.1535 0 1202507 -2604.1535 -2604.1535 -6.4098554e-09 2.1190224e-09 -2.9512527e-08 8.1639379e-09 -2604.1535 0 Loop time of 4.56121 on 1 procs for 1157 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 = -2604.15226228 -2604.15352416 -2604.15352416 Force two-norm initial, final = 4.32978 5.42349e-11 Force max component initial, final = 2.96563 1.97102e-11 Final line search alpha, max atom move = 1 1.97102e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5543 | 3.5543 | 3.5543 | 0.0 | 77.92 Neigh | 0.1706 | 0.1706 | 0.1706 | 0.0 | 3.74 Comm | 0.21451 | 0.21451 | 0.21451 | 0.0 | 4.70 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.04 Other | | 0.6198 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202507 -2603.6383 -2603.6383 3618.575 -5190.9515 4989.7928 11056.884 -2603.6383 0 1202600 -2603.6542 -2603.6542 153.9947 644.01445 -331.68134 149.65098 -2603.6542 0 1202700 -2603.6544 -2603.6544 -30.047651 -7.1078536 -73.503879 -9.5312199 -2603.6544 0 1202800 -2603.6544 -2603.6544 -0.64240189 -4.9290962 4.2337265 -1.231836 -2603.6544 0 1202900 -2603.6544 -2603.6544 -0.23240866 -0.15003906 -0.28900524 -0.25818168 -2603.6544 0 1203000 -2603.6544 -2603.6544 -0.021039567 -0.025280073 -0.052702862 0.014864233 -2603.6544 0 1203100 -2603.6544 -2603.6544 -0.00031719945 3.5102654e-05 -0.0017778722 0.00079117123 -2603.6544 0 1203200 -2603.6544 -2603.6544 -7.1059628e-05 -0.00032467825 -3.0421557e-05 0.00014192093 -2603.6544 0 1203300 -2603.6544 -2603.6544 -1.6751694e-06 -2.4024321e-06 -9.9631479e-07 -1.6267612e-06 -2603.6544 0 1203376 -2603.6544 -2603.6544 8.7555455e-08 4.8996629e-08 1.2051711e-07 9.3152625e-08 -2603.6544 0 Loop time of 3.64631 on 1 procs for 869 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 = -2603.63829826 -2603.65438199 -2603.65438199 Force two-norm initial, final = 9.19881 2.06964e-10 Force max component initial, final = 7.38514 8.04966e-11 Final line search alpha, max atom move = 1 8.04966e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.778 | 2.778 | 2.778 | 0.0 | 76.19 Neigh | 0.39471 | 0.39471 | 0.39471 | 0.0 | 10.82 Comm | 0.1279 | 0.1279 | 0.1279 | 0.0 | 3.51 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.03 Other | | 0.3442 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203376 -2602.6417 -2602.6417 7246.9928 -5553.8066 5761.3766 21533.408 -2602.6417 0 1203400 -2602.6941 -2602.6941 -898.71694 2593.4438 -1388.3055 -3901.2891 -2602.6941 0 1203500 -2602.6992 -2602.6992 30.418005 20.244839 -84.944884 155.95406 -2602.6992 0 1203600 -2602.6992 -2602.6992 3.5625772 5.9023511 0.48966583 4.2957146 -2602.6992 0 1203700 -2602.6992 -2602.6992 67.784298 95.636581 47.175226 60.541086 -2602.6992 0 1203800 -2602.6992 -2602.6992 1.8002241 2.6636651 1.3371121 1.3998952 -2602.6992 0 1203900 -2602.6992 -2602.6992 -0.22888002 -0.27391802 -0.10357322 -0.30914881 -2602.6992 0 1203921 -2602.6992 -2602.6992 0.14689889 0.23313017 0.19605446 0.011512036 -2602.6992 0 Loop time of 2.44714 on 1 procs for 545 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 = -2602.64174363 -2602.69918379 -2602.69918379 Force two-norm initial, final = 16.1825 0.000256909 Force max component initial, final = 14.3844 0.000155799 Final line search alpha, max atom move = 1 0.000155799 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6697 | 1.6697 | 1.6697 | 0.0 | 68.23 Neigh | 0.42684 | 0.42684 | 0.42684 | 0.0 | 17.44 Comm | 0.078809 | 0.078809 | 0.078809 | 0.0 | 3.22 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.03 Other | | 0.2708 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 165 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 : 1203921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203921 -2601.4277 -2601.4277 9472.7228 -5102.8323 5869.1883 27651.812 -2601.4277 0 1204000 -2601.5162 -2601.5162 207.87507 948.73433 758.01862 -1083.1278 -2601.5162 0 1204100 -2601.5171 -2601.5171 -45.375482 -73.082502 -221.64627 158.60233 -2601.5171 0 1204200 -2601.5172 -2601.5172 -34.96048 -60.031424 -51.570969 6.7209537 -2601.5172 0 1204300 -2601.5172 -2601.5172 -13.829839 -12.188822 -29.708069 0.40737343 -2601.5172 0 1204400 -2601.5172 -2601.5172 -1.2821714 6.9038594 -0.13053316 -10.61984 -2601.5172 0 1204416 -2601.5172 -2601.5172 -0.29463968 0.89823579 -1.1511902 -0.63096465 -2601.5172 0 Loop time of 2.5613 on 1 procs for 495 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 = -2601.4276733 -2601.51717884 -2601.51717884 Force two-norm initial, final = 20.2573 0.00123912 Force max component initial, final = 18.4761 0.000769367 Final line search alpha, max atom move = 1 0.000769367 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 59.09 Neigh | 0.77747 | 0.77747 | 0.77747 | 0.0 | 30.35 Comm | 0.088871 | 0.088871 | 0.088871 | 0.0 | 3.47 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.03 Other | | 0.1806 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 258 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 : 1204416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204416 -2600.1942 -2600.1942 9929.616 -4775.1403 5421.7512 29142.237 -2600.1942 0 1204500 -2600.2906 -2600.2906 -3.6713337 167.61614 78.708037 -257.33818 -2600.2906 0 1204600 -2600.2914 -2600.2914 -14.464667 -12.005777 -34.868503 3.480277 -2600.2914 0 1204700 -2600.2914 -2600.2914 -9.3299227 23.580254 -37.886315 -13.683707 -2600.2914 0 1204800 -2600.2914 -2600.2914 -1.985991 -3.3252354 -3.6360905 1.0033527 -2600.2914 0 1204900 -2600.2914 -2600.2914 1.5761717 0.96490833 0.46902297 3.2945839 -2600.2914 0 1205000 -2600.2914 -2600.2914 -0.096635827 0.067110709 -0.3045498 -0.052468387 -2600.2914 0 1205058 -2600.2914 -2600.2914 0.028650631 0.013857021 0.04609 0.026004871 -2600.2914 0 Loop time of 2.80695 on 1 procs for 642 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 = -2600.19420646 -2600.29139739 -2600.29139739 Force two-norm initial, final = 21.1777 3.91549e-05 Force max component initial, final = 19.4783 3.08144e-05 Final line search alpha, max atom move = 1 3.08144e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0511 | 2.0511 | 2.0511 | 0.0 | 73.07 Neigh | 0.33945 | 0.33945 | 0.33945 | 0.0 | 12.09 Comm | 0.099632 | 0.099632 | 0.099632 | 0.0 | 3.55 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.03 Other | | 0.3158 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205058 -2599.062 -2599.062 9376.8206 -4302.6476 4721.625 27711.485 -2599.062 0 1205100 -2599.1451 -2599.1451 -689.97441 -1368.0741 1462.7359 -2164.5851 -2599.1451 0 1205200 -2599.148 -2599.148 -72.912096 55.235988 -245.46092 -28.511357 -2599.148 0 1205300 -2599.148 -2599.148 -150.80519 -18.98082 -226.2539 -207.18086 -2599.148 0 1205400 -2599.148 -2599.148 -4.606757 -5.6126713 -9.3951915 1.1875918 -2599.148 0 1205500 -2599.148 -2599.148 0.57900015 0.71580702 0.83838886 0.18280456 -2599.148 0 1205600 -2599.148 -2599.148 0.049101872 0.045376935 0.35697775 -0.25504907 -2599.148 0 1205632 -2599.148 -2599.148 0.48501772 0.16881489 1.2137419 0.072496353 -2599.148 0 Loop time of 2.68171 on 1 procs for 574 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 = -2599.06195678 -2599.14804016 -2599.14804016 Force two-norm initial, final = 20.0408 0.00084063 Force max component initial, final = 18.5284 0.000811759 Final line search alpha, max atom move = 1 0.000811759 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8436 | 1.8436 | 1.8436 | 0.0 | 68.75 Neigh | 0.5236 | 0.5236 | 0.5236 | 0.0 | 19.52 Comm | 0.065078 | 0.065078 | 0.065078 | 0.0 | 2.43 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.03 Other | | 0.2484 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 186 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 : 1205632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205632 -2598.0904 -2598.0904 8101.8801 -3556.1137 3934.2792 23927.475 -2598.0904 0 1205700 -2598.1545 -2598.1545 303.16653 1835.8985 -134.52219 -791.87674 -2598.1545 0 1205800 -2598.1555 -2598.1555 -130.75052 -85.180376 -229.25333 -77.817871 -2598.1555 0 1205900 -2598.1556 -2598.1556 9.5844075 25.712104 -0.33325991 3.3743787 -2598.1556 0 1206000 -2598.1556 -2598.1556 -1.9632362 -0.39982678 -3.9859759 -1.503906 -2598.1556 0 1206100 -2598.1556 -2598.1556 -0.074234672 0.61024536 -0.011303136 -0.82164624 -2598.1556 0 1206200 -2598.1556 -2598.1556 -0.058248865 -0.049591924 -0.20303296 0.07787829 -2598.1556 0 1206300 -2598.1556 -2598.1556 -0.016494543 -0.018410854 -0.022358274 -0.0087145003 -2598.1556 0 1206400 -2598.1556 -2598.1556 -8.9756913e-06 -0.00026261712 0.0005577773 -0.00032208725 -2598.1556 0 1206425 -2598.1556 -2598.1556 3.0469692e-06 3.0496475e-06 2.87476e-06 3.2165001e-06 -2598.1556 0 Loop time of 3.31097 on 1 procs for 793 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 = -2598.09042291 -2598.15555573 -2598.15555573 Force two-norm initial, final = 17.282 3.7571e-09 Force max component initial, final = 16.0037 2.15128e-09 Final line search alpha, max atom move = 1 2.15128e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4343 | 2.4343 | 2.4343 | 0.0 | 73.52 Neigh | 0.41988 | 0.41988 | 0.41988 | 0.0 | 12.68 Comm | 0.097639 | 0.097639 | 0.097639 | 0.0 | 2.95 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.03 Other | | 0.3577 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206425 -2597.3088 -2597.3088 6589.7058 -2770.453 3076.4057 19463.165 -2597.3088 0 1206500 -2597.351 -2597.351 -423.78695 -585.46617 -59.512832 -626.38186 -2597.351 0 1206600 -2597.352 -2597.352 43.963485 64.530104 3.301559 64.058793 -2597.352 0 1206700 -2597.352 -2597.352 -3.8892165 -4.7008902 -6.1958106 -0.77094875 -2597.352 0 1206800 -2597.352 -2597.352 0.66388389 -0.79771265 1.1678749 1.6214894 -2597.352 0 1206900 -2597.352 -2597.352 -0.31599365 -0.68997279 -0.55693629 0.29892814 -2597.352 0 1207000 -2597.352 -2597.352 0.011427079 0.0032430373 -0.017293671 0.048331871 -2597.352 0 1207100 -2597.352 -2597.352 0.000588667 -0.010788971 0.0085268695 0.0040281024 -2597.352 0 1207200 -2597.352 -2597.352 -3.9268527e-05 0.00078276587 -0.00074565302 -0.00015491843 -2597.352 0 1207203 -2597.352 -2597.352 2.8602829e-05 -0.00021981997 -0.00023500182 0.00054063028 -2597.352 0 Loop time of 3.30437 on 1 procs for 778 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 = -2597.30877036 -2597.35198406 -2597.35198406 Force two-norm initial, final = 14.0247 4.23325e-07 Force max component initial, final = 13.0217 3.61699e-07 Final line search alpha, max atom move = 1 3.61699e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3862 | 2.3862 | 2.3862 | 0.0 | 72.21 Neigh | 0.46033 | 0.46033 | 0.46033 | 0.0 | 13.93 Comm | 0.158 | 0.158 | 0.158 | 0.0 | 4.78 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.03 Other | | 0.2985 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 163 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 : 1207203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207203 -2596.7292 -2596.7292 4932.3603 -2050.4799 2278.8143 14568.746 -2596.7292 0 1207300 -2596.7533 -2596.7533 181.90252 98.920913 316.25355 130.53309 -2596.7533 0 1207400 -2596.7534 -2596.7534 -6.9076658 -26.950372 -8.8932337 15.120608 -2596.7534 0 1207500 -2596.7534 -2596.7534 -3.6962105 4.0643173 -11.647938 -3.505011 -2596.7534 0 1207600 -2596.7534 -2596.7534 -5.1075723 -2.655523 -8.9548898 -3.712304 -2596.7534 0 1207700 -2596.7534 -2596.7534 0.83505511 1.0058299 -0.39241996 1.8917554 -2596.7534 0 1207800 -2596.7534 -2596.7534 0.10941965 0.076290098 0.16718242 0.084786429 -2596.7534 0 1207900 -2596.7534 -2596.7534 -0.00064993812 0.012830787 -0.0037524465 -0.011028155 -2596.7534 0 1208000 -2596.7534 -2596.7534 -2.251193e-06 -5.6834209e-06 -6.6254688e-06 5.5553107e-06 -2596.7534 0 1208100 -2596.7534 -2596.7534 -1.3136734e-07 -2.4656286e-07 7.2821682e-08 -2.2036084e-07 -2596.7534 0 1208104 -2596.7534 -2596.7534 -3.4820485e-08 1.3391971e-08 3.4559837e-08 -1.5241326e-07 -2596.7534 0 Loop time of 3.77063 on 1 procs for 901 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 = -2596.7292111 -2596.75341216 -2596.75341216 Force two-norm initial, final = 10.4825 1.3616e-10 Force max component initial, final = 9.74956 1.01996e-10 Final line search alpha, max atom move = 1 1.01996e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8301 | 2.8301 | 2.8301 | 0.0 | 75.06 Neigh | 0.47124 | 0.47124 | 0.47124 | 0.0 | 12.50 Comm | 0.11528 | 0.11528 | 0.11528 | 0.0 | 3.06 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.03 Other | | 0.3525 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 183 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 : 1208104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208104 -2596.3583 -2596.3583 2906.8436 -1558.0383 1318.9012 8959.6677 -2596.3583 0 1208200 -2596.3681 -2596.3681 -149.9387 157.01518 -361.10141 -245.72987 -2596.3681 0 1208300 -2596.3682 -2596.3682 -10.574498 -1.3655919 -29.141562 -1.2163392 -2596.3682 0 1208400 -2596.3682 -2596.3682 -0.97624335 2.7636974 -3.825377 -1.8670505 -2596.3682 0 1208500 -2596.3682 -2596.3682 -0.19113563 -0.52690944 -0.026168904 -0.020328531 -2596.3682 0 1208600 -2596.3682 -2596.3682 -0.069447458 -0.13772316 -0.10288142 0.032262204 -2596.3682 0 1208700 -2596.3682 -2596.3682 0.60335981 0.5077462 0.13735116 1.1649821 -2596.3682 0 1208800 -2596.3682 -2596.3682 -0.011417887 0.0069848269 -0.074514194 0.033275706 -2596.3682 0 1208810 -2596.3682 -2596.3682 0.24717571 0.19101514 0.20851858 0.34199341 -2596.3682 0 Loop time of 2.95029 on 1 procs for 706 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 = -2596.35829693 -2596.36816867 -2596.36816867 Force two-norm initial, final = 6.48973 0.000303327 Force max component initial, final = 5.99705 0.000228907 Final line search alpha, max atom move = 1 0.000228907 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1891 | 2.1891 | 2.1891 | 0.0 | 74.20 Neigh | 0.32057 | 0.32057 | 0.32057 | 0.0 | 10.87 Comm | 0.18577 | 0.18577 | 0.18577 | 0.0 | 6.30 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.03 Other | | 0.2537 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 128 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 : 1208810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208810 -2596.1969 -2596.1969 1265.6134 -570.31203 570.46274 3796.6894 -2596.1969 0 1208900 -2596.1988 -2596.1988 -159.37298 -172.23848 -94.28666 -211.59379 -2596.1988 0 1209000 -2596.1988 -2596.1988 1.0492414 -0.69898668 -0.077833915 3.9245447 -2596.1988 0 1209100 -2596.1988 -2596.1988 -1.5257818 -1.4247834 0.030231641 -3.1827935 -2596.1988 0 1209200 -2596.1988 -2596.1988 -0.64355805 0.62953945 -0.46475984 -2.0954538 -2596.1988 0 1209218 -2596.1988 -2596.1988 -0.0055396624 -0.01406096 0.02978001 -0.032338038 -2596.1988 0 Loop time of 1.76029 on 1 procs for 408 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 = -2596.19686803 -2596.19878047 -2596.19878047 Force two-norm initial, final = 2.75369 0.000143808 Force max component initial, final = 2.54157 2.97206e-05 Final line search alpha, max atom move = 1 2.97206e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3015 | 1.3015 | 1.3015 | 0.0 | 73.94 Neigh | 0.21269 | 0.21269 | 0.21269 | 0.0 | 12.08 Comm | 0.052454 | 0.052454 | 0.052454 | 0.0 | 2.98 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.03 Other | | 0.1929 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209218 -2596.2435 -2596.2435 -434.16035 37.163378 -185.98015 -1153.6643 -2596.2435 0 1209300 -2596.2436 -2596.2436 -12.629682 -12.218778 4.0668646 -29.737133 -2596.2436 0 1209400 -2596.2437 -2596.2437 -1.5843916 -2.424259 0.64461543 -2.9735312 -2596.2437 0 1209500 -2596.2437 -2596.2437 -0.99730298 -2.4023403 -0.62429631 0.034727699 -2596.2437 0 1209600 -2596.2437 -2596.2437 -0.044670915 -0.3284062 0.43432322 -0.23992977 -2596.2437 0 1209700 -2596.2437 -2596.2437 -0.028337411 -0.0022797622 -0.045658061 -0.03707441 -2596.2437 0 1209800 -2596.2437 -2596.2437 -0.0013684085 -0.0015709526 -0.00070688073 -0.0018273923 -2596.2437 0 1209900 -2596.2437 -2596.2437 -6.7188324e-06 -1.4486636e-05 -1.0060532e-05 4.3906706e-06 -2596.2437 0 1209974 -2596.2437 -2596.2437 3.7308095e-07 -4.906584e-07 1.1403647e-06 4.6953657e-07 -2596.2437 0 Loop time of 2.94679 on 1 procs for 756 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 = -2596.24351655 -2596.24365158 -2596.24365158 Force two-norm initial, final = 0.815093 9.03666e-10 Force max component initial, final = 0.772324 7.63408e-10 Final line search alpha, max atom move = 1 7.63408e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3135 | 2.3135 | 2.3135 | 0.0 | 78.51 Neigh | 0.21706 | 0.21706 | 0.21706 | 0.0 | 7.37 Comm | 0.085531 | 0.085531 | 0.085531 | 0.0 | 2.90 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.03 Other | | 0.3294 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209974 -2596.4998 -2596.4998 -1777.8063 1123.8499 -839.48331 -5617.7856 -2596.4998 0 1210000 -2596.5036 -2596.5036 355.47226 270.29697 653.97054 142.14927 -2596.5036 0 1210100 -2596.504 -2596.504 93.527669 77.973839 201.89628 0.71288871 -2596.504 0 1210200 -2596.504 -2596.504 1.6051076 1.8631689 1.2961867 1.6559674 -2596.504 0 1210300 -2596.504 -2596.504 0.054741435 -1.4858541 1.3498864 0.300192 -2596.504 0 1210400 -2596.504 -2596.504 1.9157741 1.7495798 1.5091475 2.4885949 -2596.504 0 1210500 -2596.504 -2596.504 0.50634988 0.71081621 0.44149128 0.36674216 -2596.504 0 1210600 -2596.504 -2596.504 0.018558404 -0.049200753 0.019119202 0.085756763 -2596.504 0 1210700 -2596.504 -2596.504 0.016912914 -0.1433933 0.16787509 0.026256957 -2596.504 0 1210800 -2596.504 -2596.504 2.983753e-05 -0.00028720154 0.00052636482 -0.00014965069 -2596.504 0 1210900 -2596.504 -2596.504 1.8967461e-07 -6.7280734e-09 8.0567892e-08 4.9518402e-07 -2596.504 0 1211000 -2596.504 -2596.504 -3.6643917e-08 -2.4516177e-08 8.0996792e-09 -9.3515254e-08 -2596.504 0 1211009 -2596.504 -2596.504 -9.1913037e-08 -7.1109158e-08 -3.2333248e-08 -1.7229671e-07 -2596.504 0 Loop time of 4.10531 on 1 procs for 1035 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 = -2596.4997673 -2596.50396958 -2596.50396958 Force two-norm initial, final = 4.09591 1.41326e-10 Force max component initial, final = 3.76078 1.15343e-10 Final line search alpha, max atom move = 1 1.15343e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0505 | 3.0505 | 3.0505 | 0.0 | 74.31 Neigh | 0.35209 | 0.35209 | 0.35209 | 0.0 | 8.58 Comm | 0.19543 | 0.19543 | 0.19543 | 0.0 | 4.76 Output | 0.016981 | 0.016981 | 0.016981 | 0.0 | 0.41 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.03 Other | | 0.4889 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 124 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 : 1211009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211009 -2596.964 -2596.964 -3560.8232 1642.7722 -1598.2992 -10726.943 -2596.964 0 1211100 -2596.9783 -2596.9783 -535.54167 -673.30364 -607.66245 -325.65891 -2596.9783 0 1211200 -2596.9784 -2596.9784 -6.2628882 -5.9791573 -5.5716021 -7.2379051 -2596.9784 0 1211300 -2596.9784 -2596.9784 -0.9894658 -1.2036443 -0.31719075 -1.4475624 -2596.9784 0 1211400 -2596.9784 -2596.9784 -2.4245746 -1.0310709 -3.2970146 -2.9456383 -2596.9784 0 1211500 -2596.9784 -2596.9784 0.36970666 0.8329311 0.32976538 -0.053576506 -2596.9784 0 1211568 -2596.9784 -2596.9784 0.00019056557 0.08046527 0.0046425842 -0.084536158 -2596.9784 0 Loop time of 2.34175 on 1 procs for 559 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 = -2596.96402377 -2596.9783775 -2596.9783775 Force two-norm initial, final = 7.72398 7.85688e-05 Force max component initial, final = 7.18052 5.65882e-05 Final line search alpha, max atom move = 1 5.65882e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6432 | 1.6432 | 1.6432 | 0.0 | 70.17 Neigh | 0.369 | 0.369 | 0.369 | 0.0 | 15.76 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 4.72 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.03 Other | | 0.218 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 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 : 1211568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211568 -2597.6336 -2597.6336 -5068.3824 2137.8781 -2236.9206 -15106.105 -2597.6336 0 1211600 -2597.6608 -2597.6608 1571.4896 1095.4246 2227.2663 1391.778 -2597.6608 0 1211700 -2597.6629 -2597.6629 -22.013393 25.893768 -30.841212 -61.092734 -2597.6629 0 1211800 -2597.6629 -2597.6629 13.799443 16.211152 14.969192 10.217984 -2597.6629 0 1211900 -2597.6629 -2597.6629 -1.7315005 -2.2383019 -2.6332924 -0.32290728 -2597.6629 0 1212000 -2597.6629 -2597.6629 -1.2326298 0.26700526 -2.6455444 -1.3193504 -2597.6629 0 1212100 -2597.6629 -2597.6629 1.6180467 0.42661533 2.8831094 1.5444154 -2597.6629 0 1212178 -2597.6629 -2597.6629 0.49901389 1.0312336 0.72405588 -0.25824781 -2597.6629 0 Loop time of 2.7841 on 1 procs for 610 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 = -2597.63356357 -2597.66289958 -2597.66289958 Force two-norm initial, final = 10.8694 0.000911297 Force max component initial, final = 10.1104 0.000690026 Final line search alpha, max atom move = 1 0.000690026 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9144 | 1.9144 | 1.9144 | 0.0 | 68.76 Neigh | 0.42566 | 0.42566 | 0.42566 | 0.0 | 15.29 Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 7.03 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.2471 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 192 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 : 1212178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212178 -2598.4997 -2598.4997 -6441.1646 2790.7109 -2917.7289 -19196.476 -2598.4997 0 1212200 -2598.5419 -2598.5419 -880.18654 -980.92651 -1371.3095 -288.32359 -2598.5419 0 1212300 -2598.5475 -2598.5475 15.795034 -116.77911 241.11104 -76.946827 -2598.5475 0 1212400 -2598.5478 -2598.5478 -68.48178 -24.43786 -28.335272 -152.67221 -2598.5478 0 1212500 -2598.5478 -2598.5478 -1.6407136 -0.22812034 -2.1709767 -2.5230437 -2598.5478 0 1212600 -2598.5478 -2598.5478 0.14958942 0.20850787 0.31951663 -0.079256236 -2598.5478 0 1212700 -2598.5478 -2598.5478 -0.03201914 -0.014931008 -0.039471581 -0.041654832 -2598.5478 0 1212800 -2598.5478 -2598.5478 -0.0039838373 -0.0054149161 -0.0017522315 -0.0047843642 -2598.5478 0 1212900 -2598.5478 -2598.5478 -1.4494636e-05 -1.7217883e-05 -2.1725228e-05 -4.5407981e-06 -2598.5478 0 1212998 -2598.5478 -2598.5478 -3.7212193e-08 -4.6327066e-08 -3.8393022e-08 -2.6916492e-08 -2598.5478 0 Loop time of 3.49696 on 1 procs for 820 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 = -2598.49972129 -2598.54781018 -2598.54781018 Force two-norm initial, final = 13.8256 7.23693e-11 Force max component initial, final = 12.8453 3.09898e-11 Final line search alpha, max atom move = 1 3.09898e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4469 | 2.4469 | 2.4469 | 0.0 | 69.97 Neigh | 0.49535 | 0.49535 | 0.49535 | 0.0 | 14.17 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 4.30 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.03 Other | | 0.4031 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62723 ave 62723 max 62723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62723 Ave neighs/atom = 540.716 Neighbor list builds = 186 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 : 1212998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212998 -2599.5415 -2599.5415 -7623.45 3398.4843 -3702.2379 -22566.596 -2599.5415 0 1213000 -2599.5461 -2599.5461 -4418.522 -7732.0217 -5908.1392 384.5949 -2599.5461 0 1213100 -2599.6091 -2599.6091 39.382587 466.35074 -475.89702 127.69404 -2599.6091 0 1213200 -2599.6093 -2599.6093 -182.77422 -337.67498 -133.80783 -76.839843 -2599.6093 0 1213300 -2599.6094 -2599.6094 7.6567936 21.06714 -20.989069 22.89231 -2599.6094 0 1213400 -2599.6094 -2599.6094 -1.8027015 -2.0667807 -1.4045253 -1.9367984 -2599.6094 0 1213487 -2599.6094 -2599.6094 0.25305146 0.46679294 0.26126535 0.031096105 -2599.6094 0 Loop time of 2.42065 on 1 procs for 489 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 = -2599.54154563 -2599.60936316 -2599.60936316 Force two-norm initial, final = 16.2959 0.000508159 Force max component initial, final = 15.0964 0.000312148 Final line search alpha, max atom move = 1 0.000312148 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 65.91 Neigh | 0.53957 | 0.53957 | 0.53957 | 0.0 | 22.29 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 4.78 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.03 Other | | 0.1691 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62739 ave 62739 max 62739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62739 Ave neighs/atom = 540.853 Neighbor list builds = 208 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 : 1213487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213487 -2600.7154 -2600.7154 -8588.353 3809.9 -4360.7415 -25214.218 -2600.7154 0 1213500 -2600.7842 -2600.7842 3224.284 6572.1387 1448.7699 1651.9434 -2600.7842 0 1213600 -2600.7993 -2600.7993 325.92094 50.953096 332.89705 593.91267 -2600.7993 0 1213700 -2600.7997 -2600.7997 7.7380194 13.951395 2.0983691 7.1642937 -2600.7997 0 1213800 -2600.7997 -2600.7997 2.4894652 1.5129868 1.6058805 4.3495282 -2600.7997 0 1213900 -2600.7997 -2600.7997 -10.850356 -14.094318 -5.0140799 -13.44267 -2600.7997 0 1214000 -2600.7997 -2600.7997 1.0900948 1.7165616 0.55746166 0.99626112 -2600.7997 0 1214084 -2600.7997 -2600.7997 -0.065417392 0.072285965 -0.17040836 -0.098129784 -2600.7997 0 Loop time of 2.80632 on 1 procs for 597 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 = -2600.71535356 -2600.79966708 -2600.79966708 Force two-norm initial, final = 18.2135 0.000160572 Force max component initial, final = 16.8623 0.00011393 Final line search alpha, max atom move = 1 0.00011393 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7656 | 1.7656 | 1.7656 | 0.0 | 62.92 Neigh | 0.58753 | 0.58753 | 0.58753 | 0.0 | 20.94 Comm | 0.11654 | 0.11654 | 0.11654 | 0.0 | 4.15 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.03 Other | | 0.3356 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62747 ave 62747 max 62747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62747 Ave neighs/atom = 540.922 Neighbor list builds = 198 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 : 1214084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214084 -2601.9414 -2601.9414 -8565.0687 4341.4255 -4848.1281 -25188.504 -2601.9414 0 1214100 -2602.0164 -2602.0164 -1557.2447 63.983881 -2327.4995 -2408.2184 -2602.0164 0 1214200 -2602.029 -2602.029 -190.43431 -536.71744 -126.06417 91.478699 -2602.029 0 1214300 -2602.0291 -2602.0291 12.566587 20.94215 -4.6920372 21.449649 -2602.0291 0 1214400 -2602.0291 -2602.0291 -15.720518 -48.270245 17.624466 -16.515774 -2602.0291 0 1214500 -2602.0291 -2602.0291 -1.6803247 0.52551666 -7.6861365 2.1196459 -2602.0291 0 1214600 -2602.0291 -2602.0291 0.04120424 0.30235166 -0.085056786 -0.093682151 -2602.0291 0 1214621 -2602.0291 -2602.0291 -0.29577209 -0.31873397 0.62218445 -1.1907667 -2602.0291 0 Loop time of 2.58425 on 1 procs for 537 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 = -2601.94137341 -2602.02914413 -2602.02914413 Force two-norm initial, final = 18.3447 0.000977821 Force max component initial, final = 16.8392 0.000796109 Final line search alpha, max atom move = 1 0.000796109 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6496 | 1.6496 | 1.6496 | 0.0 | 63.83 Neigh | 0.6662 | 0.6662 | 0.6662 | 0.0 | 25.78 Comm | 0.090459 | 0.090459 | 0.090459 | 0.0 | 3.50 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.03 Other | | 0.1771 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62771 ave 62771 max 62771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62771 Ave neighs/atom = 541.129 Neighbor list builds = 213 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 : 1214621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214621 -2603.0746 -2603.0746 -7747.2445 4657.9335 -5124.7113 -22774.956 -2603.0746 0 1214700 -2603.1465 -2603.1465 -660.86061 -361.04986 -930.81821 -690.71375 -2603.1465 0 1214800 -2603.1479 -2603.1479 12.873546 14.410744 9.7028549 14.507038 -2603.1479 0 1214900 -2603.1479 -2603.1479 9.5747333 35.072853 10.18118 -16.529833 -2603.1479 0 1215000 -2603.1479 -2603.1479 -11.876334 -4.6319369 10.63445 -41.631514 -2603.1479 0 1215100 -2603.1479 -2603.1479 1.5828057 3.4537902 1.102477 0.19214999 -2603.1479 0 1215200 -2603.1479 -2603.1479 0.056162559 -0.049184326 0.80237765 -0.58470564 -2603.1479 0 1215300 -2603.1479 -2603.1479 -0.030107732 0.0082101799 -0.0077911591 -0.090742215 -2603.1479 0 1215400 -2603.1479 -2603.1479 -6.820653e-05 -0.00065535171 -0.00058535472 0.0010360868 -2603.1479 0 1215500 -2603.1479 -2603.1479 3.0675274e-07 -2.3692681e-06 -2.3551241e-06 5.6446504e-06 -2603.1479 0 1215528 -2603.1479 -2603.1479 -2.0441438e-06 -1.502024e-06 -1.7682605e-06 -2.8621468e-06 -2603.1479 0 Loop time of 3.88996 on 1 procs for 907 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 = -2603.0745647 -2603.14791474 -2603.14791474 Force two-norm initial, final = 16.7775 3.38739e-09 Force max component initial, final = 15.2205 1.91291e-09 Final line search alpha, max atom move = 1 1.91291e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8402 | 2.8402 | 2.8402 | 0.0 | 73.01 Neigh | 0.45383 | 0.45383 | 0.45383 | 0.0 | 11.67 Comm | 0.18843 | 0.18843 | 0.18843 | 0.0 | 4.84 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.03 Other | | 0.406 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 198 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 : 1215528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215528 -2603.9104 -2603.9104 -5596.0165 4730.4666 -5038.9208 -16479.595 -2603.9104 0 1215600 -2603.9476 -2603.9476 342.34584 708.24776 340.29359 -21.503825 -2603.9476 0 1215700 -2603.9485 -2603.9485 133.31604 158.88783 108.99624 132.06405 -2603.9485 0 1215800 -2603.9485 -2603.9485 -61.403672 -9.2687519 -140.68424 -34.258021 -2603.9485 0 1215900 -2603.9486 -2603.9486 -1.0851349 7.0474463 -4.2228059 -6.0800451 -2603.9486 0 1216000 -2603.9486 -2603.9486 -1.15462 0.97046053 -3.0044319 -1.4298885 -2603.9486 0 1216080 -2603.9486 -2603.9486 -0.20851324 -0.40139659 -0.18287606 -0.041267065 -2603.9486 0 Loop time of 2.53456 on 1 procs for 552 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 = -2603.91044985 -2603.94855127 -2603.94855127 Force two-norm initial, final = 12.5572 0.000344224 Force max component initial, final = 11.01 0.000268069 Final line search alpha, max atom move = 1 0.000268069 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6984 | 1.6984 | 1.6984 | 0.0 | 67.01 Neigh | 0.44315 | 0.44315 | 0.44315 | 0.0 | 17.48 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 4.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.2895 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 182 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 : 1216080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216080 -2604.2026 -2604.2026 -1782.9639 4652.0494 -4372.5326 -5628.4085 -2604.2026 0 1216100 -2604.2068 -2604.2068 1024.1921 1523.9968 805.02099 743.55845 -2604.2068 0 1216200 -2604.2073 -2604.2073 -98.32322 -340.27747 -68.43346 113.74127 -2604.2073 0 1216300 -2604.2073 -2604.2073 1.6619024 1.3698719 1.820097 1.7957381 -2604.2073 0 1216400 -2604.2073 -2604.2073 0.37053294 4.0764405 0.28340908 -3.2482508 -2604.2073 0 1216500 -2604.2073 -2604.2073 0.48037285 -2.5364783 3.1162897 0.86130715 -2604.2073 0 1216600 -2604.2073 -2604.2073 -0.016973264 0.042859715 0.060837806 -0.15461731 -2604.2073 0 1216639 -2604.2073 -2604.2073 -0.034379284 -0.177098 0.021345029 0.05261512 -2604.2073 0 Loop time of 2.36591 on 1 procs for 559 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 = -2604.20258689 -2604.20728293 -2604.20728293 Force two-norm initial, final = 5.84086 0.000202786 Force max component initial, final = 3.75955 0.00011827 Final line search alpha, max atom move = 1 0.00011827 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6796 | 1.6796 | 1.6796 | 0.0 | 70.99 Neigh | 0.31178 | 0.31178 | 0.31178 | 0.0 | 13.18 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 4.31 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.03 Other | | 0.2717 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216639 -2603.7793 -2603.7793 3248.0919 4164.6654 -3278.3066 8857.917 -2603.7793 0 1216700 -2603.7889 -2603.7889 4.1270048 -47.580697 -7.2674404 67.229152 -2603.7889 0 1216800 -2603.7893 -2603.7893 -93.865716 -19.554465 -112.1777 -149.86498 -2603.7893 0 1216900 -2603.7893 -2603.7893 -9.6509833 1.1780188 -18.061262 -12.069707 -2603.7893 0 1217000 -2603.7893 -2603.7893 -0.60831754 -1.1090078 -1.3116709 0.59572606 -2603.7893 0 1217100 -2603.7893 -2603.7893 0.18610533 0.18246909 0.19618558 0.17966133 -2603.7893 0 1217200 -2603.7893 -2603.7893 0.12016967 0.065658499 0.09431558 0.20053492 -2603.7893 0 1217300 -2603.7893 -2603.7893 0.010022619 0.0099767313 0.015033496 0.0050576302 -2603.7893 0 1217400 -2603.7893 -2603.7893 9.886617e-05 0.00010263414 8.9658742e-05 0.00010430563 -2603.7893 0 1217500 -2603.7893 -2603.7893 -1.1561125e-08 5.8630166e-08 -9.7722841e-08 4.4092992e-09 -2603.7893 0 1217506 -2603.7893 -2603.7893 -3.0667432e-08 -4.1158385e-08 -4.7643307e-08 -3.2006035e-09 -2603.7893 0 Loop time of 3.52223 on 1 procs for 867 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 = -2603.77927046 -2603.78930671 -2603.78930671 Force two-norm initial, final = 7.20311 5.28976e-11 Force max component initial, final = 5.91635 3.18278e-11 Final line search alpha, max atom move = 1 3.18278e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6875 | 2.6875 | 2.6875 | 0.0 | 76.30 Neigh | 0.27688 | 0.27688 | 0.27688 | 0.0 | 7.86 Comm | 0.13542 | 0.13542 | 0.13542 | 0.0 | 3.84 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.03 Other | | 0.421 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 108 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 : 1217506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217506 -2602.6667 -2602.6667 8239.1534 2960.1948 -1875.0067 23632.272 -2602.6667 0 1217600 -2602.7336 -2602.7336 -673.38966 -503.42159 -715.29534 -801.45207 -2602.7336 0 1217700 -2602.7344 -2602.7344 5.2897266 5.8300331 4.6755944 5.3635524 -2602.7344 0 1217800 -2602.7344 -2602.7344 -13.226326 4.2134347 -5.8102979 -38.082115 -2602.7344 0 1217900 -2602.7344 -2602.7344 1.6679285 -0.33642432 0.82329245 4.5169174 -2602.7344 0 1218000 -2602.7344 -2602.7344 0.46538149 0.7160928 0.33559929 0.34445238 -2602.7344 0 1218100 -2602.7344 -2602.7344 0.27923926 0.26522538 -0.18616375 0.75865615 -2602.7344 0 1218200 -2602.7344 -2602.7344 -0.42762808 -0.61836925 -0.36633679 -0.29817819 -2602.7344 0 1218300 -2602.7344 -2602.7344 -0.014086771 -0.014672005 -0.024421828 -0.0031664807 -2602.7344 0 1218400 -2602.7344 -2602.7344 -0.00021402906 -0.00032555881 -0.00051985535 0.00020332699 -2602.7344 0 1218500 -2602.7344 -2602.7344 -4.5577815e-05 -3.368819e-05 -3.2097132e-05 -7.0948123e-05 -2602.7344 0 1218535 -2602.7344 -2602.7344 3.3275761e-05 -1.4908914e-06 -3.5184659e-05 0.00013650283 -2602.7344 0 Loop time of 4.19973 on 1 procs for 1029 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 = -2602.66669584 -2602.73443195 -2602.73443195 Force two-norm initial, final = 16.9149 9.44665e-08 Force max component initial, final = 15.7861 9.11763e-08 Final line search alpha, max atom move = 1 9.11763e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0835 | 3.0835 | 3.0835 | 0.0 | 73.42 Neigh | 0.42386 | 0.42386 | 0.42386 | 0.0 | 10.09 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 4.48 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.03 Other | | 0.5027 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 174 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 : 1218535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218535 -2601.0886 -2601.0886 12213.673 1654.6836 -382.82746 35369.164 -2601.0886 0 1218600 -2601.229 -2601.229 -1162.4672 -2154.0749 -1334.8413 1.5147208 -2601.229 0 1218700 -2601.233 -2601.233 54.44223 -81.983052 268.1035 -22.793755 -2601.233 0 1218800 -2601.2331 -2601.2331 10.202745 0.3237721 14.770383 15.514079 -2601.2331 0 1218900 -2601.2331 -2601.2331 -0.96745702 -0.23682834 -0.22933817 -2.4362045 -2601.2331 0 1219000 -2601.2331 -2601.2331 -0.13099124 0.12160567 -2.9581594 2.44358 -2601.2331 0 1219100 -2601.2331 -2601.2331 -0.11579356 -0.46545979 -0.015016733 0.13309586 -2601.2331 0 1219200 -2601.2331 -2601.2331 -0.026621945 -0.04472323 0.15454278 -0.18968538 -2601.2331 0 1219254 -2601.2331 -2601.2331 0.0032074124 0.020600367 -0.023560156 0.012582026 -2601.2331 0 Loop time of 3.00882 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 = -2601.08864156 -2601.23308672 -2601.23308672 Force two-norm initial, final = 25.0805 6.45277e-05 Force max component initial, final = 23.6327 1.57485e-05 Final line search alpha, max atom move = 1 1.57485e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1298 | 2.1298 | 2.1298 | 0.0 | 70.78 Neigh | 0.41765 | 0.41765 | 0.41765 | 0.0 | 13.88 Comm | 0.088945 | 0.088945 | 0.088945 | 0.0 | 2.96 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 0.29 Other | | 0.3635 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 150 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 : 1219254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219254 -2599.3278 -2599.3278 14053.729 -164.33846 542.4836 41783.042 -2599.3278 0 1219300 -2599.5127 -2599.5127 15.535696 -144.05038 -239.71288 430.37035 -2599.5127 0 1219400 -2599.5215 -2599.5215 -1026.835 -1499.6447 -1027.9091 -552.95117 -2599.5215 0 1219500 -2599.5217 -2599.5217 -40.973475 82.044471 -120.181 -84.783897 -2599.5217 0 1219600 -2599.5217 -2599.5217 4.3944333 4.1327631 7.0614113 1.9891256 -2599.5217 0 1219700 -2599.5217 -2599.5217 -1.0474383 4.2385982 0.036096823 -7.4170099 -2599.5217 0 1219769 -2599.5217 -2599.5217 1.6721697 1.7057247 1.8614829 1.4493015 -2599.5217 0 Loop time of 2.46968 on 1 procs for 515 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 = -2599.32775487 -2599.52169204 -2599.52169204 Force two-norm initial, final = 29.5849 0.00253194 Force max component initial, final = 27.9299 0.00124485 Final line search alpha, max atom move = 1 0.00124485 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.5463 | 1.5463 | 0.0 | 62.61 Neigh | 0.55405 | 0.55405 | 0.55405 | 0.0 | 22.43 Comm | 0.11574 | 0.11574 | 0.11574 | 0.0 | 4.69 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.03 Other | | 0.2527 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 212 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 : 1219769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219769 -2597.586 -2597.586 14592.069 -1057.793 1079.374 43754.626 -2597.586 0 1219800 -2597.7774 -2597.7774 32.35137 3428.9745 -1241.4411 -2090.4793 -2597.7774 0 1219900 -2597.7917 -2597.7917 -32.462069 -18.083931 -20.506527 -58.795748 -2597.7917 0 1220000 -2597.7918 -2597.7918 -12.225879 8.5277136 -32.908383 -12.296968 -2597.7918 0 1220100 -2597.7918 -2597.7918 6.706451 4.606305 9.5945777 5.9184704 -2597.7918 0 1220200 -2597.7918 -2597.7918 0.44255779 0.83342208 0.25978666 0.23446463 -2597.7918 0 1220300 -2597.7918 -2597.7918 -0.31237301 -0.23429304 -0.37575304 -0.32707296 -2597.7918 0 1220329 -2597.7918 -2597.7918 -0.43653975 -0.29695396 -0.6703387 -0.34232659 -2597.7918 0 Loop time of 2.59641 on 1 procs for 560 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 = -2597.58602481 -2597.79180625 -2597.79180625 Force two-norm initial, final = 30.9513 0.000573384 Force max component initial, final = 29.262 0.000448511 Final line search alpha, max atom move = 1 0.000448511 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9072 | 1.9072 | 1.9072 | 0.0 | 73.46 Neigh | 0.39307 | 0.39307 | 0.39307 | 0.0 | 15.14 Comm | 0.071287 | 0.071287 | 0.071287 | 0.0 | 2.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.03 Other | | 0.2238 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 180 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 : 1220329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220329 -2595.9762 -2595.9762 13842.69 -1863.0834 1290.0517 42101.101 -2595.9762 0 1220400 -2596.1606 -2596.1606 443.28444 86.387834 1219.7863 23.679124 -2596.1606 0 1220500 -2596.164 -2596.164 -31.391582 -62.428175 -101.09894 69.352367 -2596.164 0 1220600 -2596.1641 -2596.1641 -18.60722 -1.3699732 1.6087811 -56.060469 -2596.1641 0 1220700 -2596.1641 -2596.1641 -1.5539763 -2.7740237 -1.268093 -0.61981208 -2596.1641 0 1220800 -2596.1641 -2596.1641 0.55934533 1.3892721 1.0666513 -0.77788739 -2596.1641 0 1220900 -2596.1641 -2596.1641 0.057838878 0.2093406 -0.26473448 0.22891052 -2596.1641 0 1221000 -2596.1641 -2596.1641 -0.02708887 -0.010402343 -0.089077197 0.01821293 -2596.1641 0 1221100 -2596.1641 -2596.1641 -0.0043733794 -0.0043448821 -0.0035919658 -0.0051832902 -2596.1641 0 1221200 -2596.1641 -2596.1641 7.2378449e-07 1.0426951e-06 3.4917863e-07 7.7947969e-07 -2596.1641 0 1221300 -2596.1641 -2596.1641 -2.3908035e-09 -1.0298022e-07 6.3349269e-08 3.2458545e-08 -2596.1641 0 1221307 -2596.1641 -2596.1641 -6.9228084e-08 -2.0508298e-07 -8.3408579e-09 5.7395885e-09 -2596.1641 0 Loop time of 3.79023 on 1 procs for 978 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 = -2595.97620048 -2596.164083 -2596.164083 Force two-norm initial, final = 29.7749 1.56019e-10 Force max component initial, final = 28.1707 1.37309e-10 Final line search alpha, max atom move = 1 1.37309e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4929 | 2.4929 | 2.4929 | 0.0 | 65.77 Neigh | 0.60875 | 0.60875 | 0.60875 | 0.0 | 16.06 Comm | 0.22099 | 0.22099 | 0.22099 | 0.0 | 5.83 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.03 Other | | 0.4661 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 237 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 : 1221307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221307 -2596.74 -2596.74 -4454.5819 -952.6616 1233.7911 -13644.875 -2596.74 0 1221400 -2596.7633 -2596.7633 33.82983 -3.5800696 5.1219553 99.947605 -2596.7633 0 1221500 -2596.7634 -2596.7634 -2.0844683 -17.816972 -21.267452 32.831019 -2596.7634 0 1221600 -2596.7635 -2596.7635 -11.797475 18.325887 -9.2310938 -44.487219 -2596.7635 0 1221700 -2596.7635 -2596.7635 0.78564017 1.845908 -0.16145662 0.67246911 -2596.7635 0 1221800 -2596.7635 -2596.7635 -0.048197116 -2.3175784 0.67699309 1.495994 -2596.7635 0 1221900 -2596.7635 -2596.7635 0.014367539 0.42024457 0.094916484 -0.47205844 -2596.7635 0 1221917 -2596.7635 -2596.7635 -0.085050559 -0.20812283 0.063879684 -0.11090854 -2596.7635 0 Loop time of 2.21148 on 1 procs for 610 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 = -2596.73996021 -2596.76345361 -2596.76345361 Force two-norm initial, final = 9.68614 0.000203952 Force max component initial, final = 9.1347 0.000139305 Final line search alpha, max atom move = 1 0.000139305 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 62.92 Neigh | 0.52021 | 0.52021 | 0.52021 | 0.0 | 23.52 Comm | 0.088897 | 0.088897 | 0.088897 | 0.0 | 4.02 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.03 Other | | 0.21 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 232 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 : 1221917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221917 -2595.162 -2595.162 12397.949 -2491.9531 1591.4706 38094.328 -2595.162 0 1222000 -2595.3121 -2595.3121 -1253.6199 -253.40848 -3457.0473 -50.404014 -2595.3121 0 1222100 -2595.3141 -2595.3141 -83.624914 -18.8728 -76.487078 -155.51486 -2595.3141 0 1222200 -2595.3141 -2595.3141 34.885722 28.508742 -3.5370284 79.685454 -2595.3141 0 1222300 -2595.3141 -2595.3141 3.8277183 -0.77409972 7.5022113 4.7550431 -2595.3141 0 1222400 -2595.3141 -2595.3141 -5.0738047 -0.33389052 -8.8074748 -6.0800489 -2595.3141 0 1222500 -2595.3141 -2595.3141 -0.57273856 -0.75837053 -0.89992143 -0.059923729 -2595.3141 0 1222600 -2595.3141 -2595.3141 0.007939947 0.35779354 -0.17903938 -0.15493431 -2595.3141 0 1222642 -2595.3141 -2595.3141 0.67008911 0.60414176 0.7992653 0.60686026 -2595.3141 0 Loop time of 2.43181 on 1 procs for 725 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 = -2595.16203297 -2595.31414805 -2595.31414805 Force two-norm initial, final = 26.9391 0.000847252 Force max component initial, final = 25.4978 0.000535197 Final line search alpha, max atom move = 1 0.000535197 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6776 | 1.6776 | 1.6776 | 0.0 | 68.99 Neigh | 0.34367 | 0.34367 | 0.34367 | 0.0 | 14.13 Comm | 0.083731 | 0.083731 | 0.083731 | 0.0 | 3.44 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.04 Other | | 0.3257 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 171 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 : 1222642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222642 -2593.9395 -2593.9395 10890.4 -2429.7664 1580.2731 33520.694 -2593.9395 0 1222700 -2594.0543 -2594.0543 -2604.2198 -1927.2854 -2314.8853 -3570.4888 -2594.0543 0 1222800 -2594.0574 -2594.0574 18.982193 -17.500259 20.507384 53.939454 -2594.0574 0 1222900 -2594.0575 -2594.0575 -4.7720671 -5.2290209 -4.6713824 -4.415798 -2594.0575 0 1223000 -2594.0575 -2594.0575 2.3074816 1.9080213 2.994817 2.0196065 -2594.0575 0 1223100 -2594.0575 -2594.0575 -1.3080883 -2.292075 -0.034918316 -1.5972717 -2594.0575 0 1223200 -2594.0575 -2594.0575 -0.031522031 0.38293633 0.16721271 -0.64471513 -2594.0575 0 1223300 -2594.0575 -2594.0575 -0.073139781 0.045277578 0.0015454331 -0.26624235 -2594.0575 0 1223400 -2594.0575 -2594.0575 0.17080428 -0.0022152306 0.33308447 0.18154359 -2594.0575 0 1223500 -2594.0575 -2594.0575 0.0028223961 0.0038018987 0.0047107999 -4.5510309e-05 -2594.0575 0 1223600 -2594.0575 -2594.0575 1.5288424e-05 0.00010503436 -0.000185236 0.0001260669 -2594.0575 0 1223700 -2594.0575 -2594.0575 2.5808571e-08 1.6797763e-07 -3.6077929e-07 2.7022737e-07 -2594.0575 0 1223764 -2594.0575 -2594.0575 1.2790087e-07 1.8364272e-07 7.8342188e-08 1.2171771e-07 -2594.0575 0 Loop time of 3.68906 on 1 procs for 1122 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 = -2593.93950071 -2594.05746729 -2594.05746729 Force two-norm initial, final = 23.7022 1.97631e-10 Force max component initial, final = 22.447 1.23036e-10 Final line search alpha, max atom move = 1 1.23036e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8357 | 2.8357 | 2.8357 | 0.0 | 76.87 Neigh | 0.32623 | 0.32623 | 0.32623 | 0.0 | 8.84 Comm | 0.14166 | 0.14166 | 0.14166 | 0.0 | 3.84 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.58 Other | | 0.3638 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 205 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 : 1223764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223764 -2592.9228 -2592.9228 8877.1734 -2523.3912 1339.6782 27815.233 -2592.9228 0 1223800 -2593.0014 -2593.0014 -739.03661 -1291.2356 -729.617 -196.2572 -2593.0014 0 1223900 -2593.0063 -2593.0063 -26.935619 -7.5982801 -38.241461 -34.967115 -2593.0063 0 1224000 -2593.0064 -2593.0064 3.734337 -4.8198706 32.275118 -16.252236 -2593.0064 0 1224100 -2593.0064 -2593.0064 -6.0657419 -15.05733 13.618085 -16.757981 -2593.0064 0 1224200 -2593.0064 -2593.0064 7.1643298 -2.8536559 12.149817 12.196829 -2593.0064 0 1224300 -2593.0064 -2593.0064 0.52953598 0.98343045 0.11261873 0.49255877 -2593.0064 0 1224317 -2593.0064 -2593.0064 -0.26609328 -0.81742659 -0.17953035 0.19867711 -2593.0064 0 Loop time of 1.60016 on 1 procs for 553 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 = -2592.92284278 -2593.00639982 -2593.00639982 Force two-norm initial, final = 19.7101 0.000684013 Force max component initial, final = 18.6343 0.000547842 Final line search alpha, max atom move = 1 0.000547842 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 66.03 Neigh | 0.29631 | 0.29631 | 0.29631 | 0.0 | 18.52 Comm | 0.081256 | 0.081256 | 0.081256 | 0.0 | 5.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.04 Other | | 0.1651 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 160 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 : 1224317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224317 -2592.1073 -2592.1073 7220.2009 -2088.4249 1178.0892 22570.938 -2592.1073 0 1224400 -2592.1617 -2592.1617 231.92445 1492.8405 -3776.6062 2979.5391 -2592.1617 0 1224500 -2592.1624 -2592.1624 -161.18092 -93.90558 -155.08721 -234.54997 -2592.1624 0 1224600 -2592.1624 -2592.1624 -30.310615 -14.47854 -31.147586 -45.305718 -2592.1624 0 1224700 -2592.1624 -2592.1624 1.449499 -2.6659436 5.5563727 1.458068 -2592.1624 0 1224800 -2592.1624 -2592.1624 -0.46652008 -1.2036778 -0.13774495 -0.058137492 -2592.1624 0 1224900 -2592.1624 -2592.1624 -0.48156374 -0.90353308 -0.43984211 -0.10131602 -2592.1624 0 1225000 -2592.1624 -2592.1624 0.14932104 0.15431113 0.055571942 0.23808007 -2592.1624 0 1225100 -2592.1624 -2592.1624 -0.028879832 -0.04741495 -0.031733966 -0.0074905818 -2592.1624 0 1225200 -2592.1624 -2592.1624 -0.00016272586 -7.5026112e-05 -0.00014344117 -0.00026971029 -2592.1624 0 1225300 -2592.1624 -2592.1624 -3.629848e-08 -3.1860159e-07 -8.243762e-08 2.9214377e-07 -2592.1624 0 1225388 -2592.1624 -2592.1624 1.2274635e-08 3.1106516e-08 1.5742085e-08 -1.0024697e-08 -2592.1624 0 Loop time of 3.07571 on 1 procs for 1071 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 = -2592.1072969 -2592.16242772 -2592.16242772 Force two-norm initial, final = 15.9823 4.88011e-11 Force max component initial, final = 15.1264 2.08537e-11 Final line search alpha, max atom move = 1 2.08537e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3163 | 2.3163 | 2.3163 | 0.0 | 75.31 Neigh | 0.28709 | 0.28709 | 0.28709 | 0.0 | 9.33 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 3.94 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.04 Other | | 0.3495 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 150 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 : 1225388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225388 -2591.4899 -2591.4899 5369.6026 -1715.7825 773.88662 17050.704 -2591.4899 0 1225400 -2591.5155 -2591.5155 144.75532 -403.20609 685.22528 152.24676 -2591.5155 0 1225500 -2591.5217 -2591.5217 -83.645101 -44.488487 -128.55451 -77.892307 -2591.5217 0 1225600 -2591.5218 -2591.5218 -40.066341 -118.82026 7.6388274 -9.0175949 -2591.5218 0 1225700 -2591.5219 -2591.5219 3.808976 2.8279393 11.212312 -2.6133238 -2591.5219 0 1225800 -2591.5219 -2591.5219 -1.5611585 -2.6236122 0.51768064 -2.577544 -2591.5219 0 1225900 -2591.5219 -2591.5219 0.096659425 -0.3683777 0.52888001 0.12947596 -2591.5219 0 1226000 -2591.5219 -2591.5219 -0.063923762 -0.010601376 -0.0073492605 -0.17382065 -2591.5219 0 1226100 -2591.5219 -2591.5219 -0.00034630216 0.0076910498 0.0062138199 -0.014943776 -2591.5219 0 1226200 -2591.5219 -2591.5219 -9.3731633e-06 -6.1906656e-05 4.2838764e-05 -9.0515988e-06 -2591.5219 0 1226279 -2591.5219 -2591.5219 5.1097233e-07 6.5784579e-07 4.6141835e-07 4.1365286e-07 -2591.5219 0 Loop time of 2.45987 on 1 procs for 891 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 = -2591.48986134 -2591.52185191 -2591.52185191 Force two-norm initial, final = 12.0772 9.14988e-10 Force max component initial, final = 11.4303 4.41113e-10 Final line search alpha, max atom move = 1 4.41113e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6957 | 1.6957 | 1.6957 | 0.0 | 68.93 Neigh | 0.38596 | 0.38596 | 0.38596 | 0.0 | 15.69 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 4.47 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.04 Other | | 0.2671 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 162 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 : 1226279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226279 -2591.065 -2591.065 3634.517 -1327.0513 498.97054 11731.632 -2591.065 0 1226300 -2591.0786 -2591.0786 508.14174 152.27271 971.31276 400.83976 -2591.0786 0 1226400 -2591.0803 -2591.0803 -73.89821 -196.23079 -16.095753 -9.368088 -2591.0803 0 1226500 -2591.0803 -2591.0803 -7.9501818 -13.874095 42.652027 -52.628477 -2591.0803 0 1226600 -2591.0803 -2591.0803 -0.95563059 -0.30801617 -1.1683672 -1.3905084 -2591.0803 0 1226700 -2591.0803 -2591.0803 -0.038596007 0.13697721 0.0017348498 -0.25450008 -2591.0803 0 1226800 -2591.0803 -2591.0803 -0.019209897 -0.0078189122 -0.020281977 -0.029528801 -2591.0803 0 1226828 -2591.0803 -2591.0803 -0.0084877811 -0.0012993158 -0.010166073 -0.013997955 -2591.0803 0 Loop time of 1.34631 on 1 procs for 549 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 = -2591.06501712 -2591.0803473 -2591.0803473 Force two-norm initial, final = 8.31478 1.26516e-05 Force max component initial, final = 7.86637 9.38599e-06 Final line search alpha, max atom move = 1 9.38599e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9147 | 0.9147 | 0.9147 | 0.0 | 67.94 Neigh | 0.24845 | 0.24845 | 0.24845 | 0.0 | 18.45 Comm | 0.074351 | 0.074351 | 0.074351 | 0.0 | 5.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.05 Other | | 0.108 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 156 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 : 1226828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226828 -2590.828 -2590.828 2210.8448 -453.20491 365.87303 6719.8664 -2590.828 0 1226900 -2590.8328 -2590.8328 49.312736 10.769103 140.83411 -3.6650089 -2590.8328 0 1227000 -2590.833 -2590.833 10.078498 32.286034 15.735829 -17.786369 -2590.833 0 1227100 -2590.833 -2590.833 -6.7461273 -7.8646018 3.2761389 -15.649919 -2590.833 0 1227200 -2590.833 -2590.833 -3.1028095 4.5080052 -14.144234 0.3278002 -2590.833 0 1227225 -2590.833 -2590.833 0.50614627 -0.97309358 1.3889723 1.1025601 -2590.833 0 Loop time of 1.28974 on 1 procs for 397 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 = -2590.82804147 -2590.8329907 -2590.8329907 Force two-norm initial, final = 4.73674 0.00144122 Force max component initial, final = 4.50657 0.000931574 Final line search alpha, max atom move = 1 0.000931574 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77939 | 0.77939 | 0.77939 | 0.0 | 60.43 Neigh | 0.32749 | 0.32749 | 0.32749 | 0.0 | 25.39 Comm | 0.045396 | 0.045396 | 0.045396 | 0.0 | 3.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.1369 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 144 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 : 1227225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227225 -2590.7772 -2590.7772 398.1286 -185.10764 43.981174 1335.5123 -2590.7772 0 1227300 -2590.7775 -2590.7775 -39.511414 -31.55329 -84.634696 -2.3462578 -2590.7775 0 1227400 -2590.7775 -2590.7775 -0.54409421 0.16079551 0.08350561 -1.8765837 -2590.7775 0 1227500 -2590.7775 -2590.7775 -0.013336078 -0.00043898932 -0.040124667 0.00055542264 -2590.7775 0 1227600 -2590.7775 -2590.7775 0.00013521792 0.0021049228 0.0049536445 -0.0066529135 -2590.7775 0 1227618 -2590.7775 -2590.7775 6.0464204e-05 -0.0034063229 0.0021977191 0.0013899964 -2590.7775 0 Loop time of 1.2938 on 1 procs for 393 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 = -2590.77723206 -2590.77746625 -2590.77746625 Force two-norm initial, final = 0.957235 3.20524e-06 Force max component initial, final = 0.895726 2.28466e-06 Final line search alpha, max atom move = 1 2.28466e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96506 | 0.96506 | 0.96506 | 0.0 | 74.59 Neigh | 0.1833 | 0.1833 | 0.1833 | 0.0 | 14.17 Comm | 0.049531 | 0.049531 | 0.049531 | 0.0 | 3.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.04 Other | | 0.09526 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227618 -2590.9118 -2590.9118 -993.89767 486.55576 -90.42576 -3377.823 -2590.9118 0 1227700 -2590.9132 -2590.9132 39.377421 151.62682 -78.016034 44.521482 -2590.9132 0 1227800 -2590.9132 -2590.9132 -37.414087 -15.519738 -67.391198 -29.331325 -2590.9132 0 1227900 -2590.9132 -2590.9132 -0.6905018 -0.56788334 -3.8575565 2.3539345 -2590.9132 0 1228000 -2590.9132 -2590.9132 -0.0037344299 0.0065730657 0.01407661 -0.031852966 -2590.9132 0 1228100 -2590.9132 -2590.9132 0.00013797919 0.00050056432 0.00040870678 -0.00049533352 -2590.9132 0 1228185 -2590.9132 -2590.9132 -1.7378548e-08 -1.9957735e-07 6.3525256e-08 8.3916449e-08 -2590.9132 0 Loop time of 1.9656 on 1 procs for 567 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 = -2590.91180284 -2590.91316767 -2590.91316767 Force two-norm initial, final = 2.40411 2.21662e-10 Force max component initial, final = 2.26554 1.33852e-10 Final line search alpha, max atom move = 1 1.33852e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4948 | 1.4948 | 1.4948 | 0.0 | 76.05 Neigh | 0.15403 | 0.15403 | 0.15403 | 0.0 | 7.84 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 5.62 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.04 Other | | 0.2054 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62620 ave 62620 max 62620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62620 Ave neighs/atom = 539.828 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228185 -2591.2328 -2591.2328 -2568.9733 914.79061 -372.71249 -8248.9979 -2591.2328 0 1228200 -2591.2396 -2591.2396 -1334.5516 -1374.7799 -3169.1535 540.27853 -2591.2396 0 1228300 -2591.2409 -2591.2409 -246.36006 -292.89811 -148.58897 -297.59309 -2591.2409 0 1228400 -2591.2409 -2591.2409 -25.8067 -74.036125 51.869255 -55.25323 -2591.2409 0 1228500 -2591.2409 -2591.2409 0.18091207 0.37516326 0.071258057 0.096314889 -2591.2409 0 1228600 -2591.2409 -2591.2409 0.0031123273 0.004095831 0.0075676351 -0.002326484 -2591.2409 0 1228629 -2591.2409 -2591.2409 0.0049774803 0.010387817 -0.0033241115 0.0078687357 -2591.2409 0 Loop time of 1.1557 on 1 procs for 444 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.23281193 -2591.24093224 -2591.24093224 Force two-norm initial, final = 5.84358 1.00472e-05 Force max component initial, final = 5.53244 6.96599e-06 Final line search alpha, max atom move = 1 6.96599e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76483 | 0.76483 | 0.76483 | 0.0 | 66.18 Neigh | 0.25851 | 0.25851 | 0.25851 | 0.0 | 22.37 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 3.37 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.04 Other | | 0.09282 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 146 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 : 1228629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228629 -2591.7435 -2591.7435 -4053.7445 1309.1306 -547.18026 -12923.184 -2591.7435 0 1228700 -2591.7633 -2591.7633 -351.70822 -330.01682 -1157.8235 432.71568 -2591.7633 0 1228800 -2591.7639 -2591.7639 16.52187 21.371063 -3.260674 31.455222 -2591.7639 0 1228900 -2591.7639 -2591.7639 -1.5028234 -2.7048096 -2.5764223 0.77276182 -2591.7639 0 1229000 -2591.7639 -2591.7639 1.0763286 0.57662292 1.8645807 0.78778216 -2591.7639 0 1229100 -2591.7639 -2591.7639 0.020348833 0.34968145 -0.046086942 -0.24254801 -2591.7639 0 1229200 -2591.7639 -2591.7639 -0.016038947 -0.014500283 -0.042987015 0.0093704579 -2591.7639 0 1229300 -2591.7639 -2591.7639 -0.0023336043 -0.003197372 -0.0035210686 -0.00028237233 -2591.7639 0 1229400 -2591.7639 -2591.7639 1.1929852e-07 9.3307942e-07 2.5871435e-06 -3.1623273e-06 -2591.7639 0 1229500 -2591.7639 -2591.7639 -6.0232055e-08 -1.325565e-07 1.0389827e-07 -1.5203794e-07 -2591.7639 0 1229506 -2591.7639 -2591.7639 -2.4709687e-07 4.5096801e-07 -6.9147012e-07 -5.0078849e-07 -2591.7639 0 Loop time of 1.89274 on 1 procs for 877 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 = -2591.74354366 -2591.76388802 -2591.76388802 Force two-norm initial, final = 9.14726 6.61419e-10 Force max component initial, final = 8.66629 4.6362e-10 Final line search alpha, max atom move = 1 4.6362e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 78.52 Neigh | 0.13206 | 0.13206 | 0.13206 | 0.0 | 6.98 Comm | 0.063281 | 0.063281 | 0.063281 | 0.0 | 3.34 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.06 Other | | 0.2099 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229506 -2592.4489 -2592.4489 -5577.3806 1547.2889 -800.26355 -17479.167 -2592.4489 0 1229600 -2592.4865 -2592.4865 -165.13835 -447.25618 23.567676 -71.726542 -2592.4865 0 1229700 -2592.4869 -2592.4869 46.999634 47.119563 78.316571 15.562767 -2592.4869 0 1229800 -2592.4869 -2592.4869 -39.255252 89.638947 -88.842965 -118.56174 -2592.4869 0 1229900 -2592.4869 -2592.4869 1.722278 3.3817097 0.96316421 0.82196004 -2592.4869 0 1230000 -2592.4869 -2592.4869 -0.014804245 -0.1938889 -0.15506422 0.30454039 -2592.4869 0 1230002 -2592.4869 -2592.4869 -0.26068905 0.35320902 -0.34362777 -0.79164839 -2592.4869 0 Loop time of 2.17359 on 1 procs for 496 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 = -2592.44890255 -2592.48690963 -2592.48690963 Force two-norm initial, final = 12.3636 0.000646045 Force max component initial, final = 11.7193 0.000530779 Final line search alpha, max atom move = 1 0.000530779 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 64.14 Neigh | 0.46249 | 0.46249 | 0.46249 | 0.0 | 21.28 Comm | 0.084157 | 0.084157 | 0.084157 | 0.0 | 3.87 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.03 Other | | 0.2318 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62636 ave 62636 max 62636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62636 Ave neighs/atom = 539.966 Neighbor list builds = 202 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 : 1230002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230002 -2593.3539 -2593.3539 -6975.8692 1905.9145 -985.99451 -21847.527 -2593.3539 0 1230100 -2593.4142 -2593.4142 -276.41164 -252.68561 108.79942 -685.34872 -2593.4142 0 1230200 -2593.4146 -2593.4146 -7.83088 -17.769211 -11.942498 6.2190693 -2593.4146 0 1230300 -2593.4146 -2593.4146 -38.76174 -52.748134 -40.726749 -22.810337 -2593.4146 0 1230400 -2593.4146 -2593.4146 0.012535973 -0.25824732 -0.40244322 0.69829845 -2593.4146 0 1230411 -2593.4146 -2593.4146 -0.039599587 -0.0070777279 0.0061194457 -0.11784048 -2593.4146 0 Loop time of 1.94399 on 1 procs for 409 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 = -2593.35394665 -2593.41462105 -2593.41462105 Force two-norm initial, final = 15.4569 0.000140254 Force max component initial, final = 14.6444 7.89887e-05 Final line search alpha, max atom move = 1 7.89887e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 63.19 Neigh | 0.49991 | 0.49991 | 0.49991 | 0.0 | 25.72 Comm | 0.073444 | 0.073444 | 0.073444 | 0.0 | 3.78 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Other | | 0.1416 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 178 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 : 1230411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230411 -2594.4618 -2594.4618 -8540.2338 1921.7733 -1396.6283 -26145.847 -2594.4618 0 1230500 -2594.5487 -2594.5487 -520.40236 -229.07471 203.51203 -1535.6444 -2594.5487 0 1230600 -2594.5499 -2594.5499 -39.491074 69.311729 -199.20926 11.424311 -2594.5499 0 1230700 -2594.5499 -2594.5499 -1.2501037 3.8761516 -3.8105557 -3.815907 -2594.5499 0 1230800 -2594.5499 -2594.5499 0.99972014 -14.665435 14.011116 3.6534798 -2594.5499 0 1230900 -2594.5499 -2594.5499 0.40079054 -2.0254518 0.88486321 2.3429602 -2594.5499 0 1230994 -2594.5499 -2594.5499 0.0019297231 -0.0090163873 0.0093648661 0.0054406904 -2594.5499 0 Loop time of 2.76501 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 = -2594.46182321 -2594.549943 -2594.549943 Force two-norm initial, final = 18.4844 2.80525e-05 Force max component initial, final = 17.5199 6.65192e-06 Final line search alpha, max atom move = 1 6.65192e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7954 | 1.7954 | 1.7954 | 0.0 | 64.93 Neigh | 0.56954 | 0.56954 | 0.56954 | 0.0 | 20.60 Comm | 0.12431 | 0.12431 | 0.12431 | 0.0 | 4.50 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.016915 | 0.016915 | 0.016915 | 0.0 | 0.61 Other | | 0.2586 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62676 ave 62676 max 62676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62676 Ave neighs/atom = 540.31 Neighbor list builds = 242 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 : 1230994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230994 -2595.7696 -2595.7696 -9811.8253 2031.5247 -1463.5589 -30003.442 -2595.7696 0 1231000 -2595.8482 -2595.8482 -5851.7351 -4093.8609 -10714.763 -2746.5817 -2595.8482 0 1231100 -2595.8867 -2595.8867 -436.92331 -2239.064 661.47449 266.81955 -2595.8867 0 1231200 -2595.8872 -2595.8872 53.374651 118.14942 59.608615 -17.634079 -2595.8872 0 1231300 -2595.8872 -2595.8872 -4.2531731 26.756126 -25.586899 -13.928747 -2595.8872 0 1231400 -2595.8872 -2595.8872 -11.118638 -62.967501 16.496175 13.115412 -2595.8872 0 1231500 -2595.8872 -2595.8872 1.2093729 3.3076382 -1.2250686 1.5455492 -2595.8872 0 1231600 -2595.8872 -2595.8872 -0.028878164 -0.060523772 -0.13763995 0.11152923 -2595.8872 0 1231700 -2595.8872 -2595.8872 0.13671407 0.12899166 0.13396993 0.1471806 -2595.8872 0 1231758 -2595.8872 -2595.8872 0.00029538452 -0.0016951024 0.0024315291 0.00014972681 -2595.8872 0 Loop time of 3.48823 on 1 procs for 764 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 = -2595.76958823 -2595.88722646 -2595.88722646 Force two-norm initial, final = 21.2006 2.0069e-06 Force max component initial, final = 20.0969 1.62805e-06 Final line search alpha, max atom move = 1 1.62805e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4755 | 2.4755 | 2.4755 | 0.0 | 70.97 Neigh | 0.57541 | 0.57541 | 0.57541 | 0.0 | 16.50 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 3.48 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.03 Other | | 0.3146 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 244 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 : 1231758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231758 -2597.2578 -2597.2578 -10748.167 1927.957 -1407.3441 -32765.113 -2597.2578 0 1231800 -2597.3962 -2597.3962 -1428.2047 -95.76955 -733.16894 -3455.6755 -2597.3962 0 1231900 -2597.4018 -2597.4018 228.85084 202.95698 234.51423 249.08132 -2597.4018 0 1232000 -2597.4023 -2597.4023 -0.15871116 16.669821 28.790684 -45.936639 -2597.4023 0 1232100 -2597.4023 -2597.4023 9.0342442 14.583225 9.3484132 3.1710941 -2597.4023 0 1232200 -2597.4023 -2597.4023 -0.097347737 -0.38995986 0.20111796 -0.10320131 -2597.4023 0 1232300 -2597.4023 -2597.4023 0.0067409365 0.018702686 0.0025135089 -0.00099338488 -2597.4023 0 1232337 -2597.4023 -2597.4023 0.015707245 0.0015978656 0.02529121 0.02023266 -2597.4023 0 Loop time of 2.69456 on 1 procs for 579 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 = -2597.25776307 -2597.40228351 -2597.40228351 Force two-norm initial, final = 23.1625 2.19028e-05 Force max component initial, final = 21.9369 1.69258e-05 Final line search alpha, max atom move = 1 1.69258e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7389 | 1.7389 | 1.7389 | 0.0 | 64.53 Neigh | 0.64091 | 0.64091 | 0.64091 | 0.0 | 23.79 Comm | 0.089095 | 0.089095 | 0.089095 | 0.0 | 3.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.03 Other | | 0.2247 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 216 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 : 1232337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232337 -2598.877 -2598.877 -11292.208 1578.6725 -1322.343 -34132.952 -2598.877 0 1232400 -2599.0357 -2599.0357 -492.36843 313.72793 -1723.1078 -67.725465 -2599.0357 0 1232500 -2599.0389 -2599.0389 -35.669471 62.885034 -158.78319 -11.110259 -2599.0389 0 1232600 -2599.039 -2599.039 17.881452 26.158489 -1.3838865 28.869753 -2599.039 0 1232700 -2599.039 -2599.039 13.188716 42.080029 -16.784804 14.270925 -2599.039 0 1232800 -2599.039 -2599.039 0.58414972 1.0109062 0.33334317 0.40819979 -2599.039 0 1232900 -2599.039 -2599.039 -0.082724478 -0.15087118 -0.17328803 0.075985775 -2599.039 0 1233000 -2599.039 -2599.039 -0.043660598 -0.061281377 -0.077128878 0.0074284599 -2599.039 0 1233058 -2599.039 -2599.039 0.0030985361 -0.0047201902 -0.065513262 0.079529061 -2599.039 0 Loop time of 3.16901 on 1 procs for 721 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2598.8769984 -2599.03899069 -2599.03899069 Force two-norm initial, final = 24.149 6.9799e-05 Force max component initial, final = 22.8417 5.32237e-05 Final line search alpha, max atom move = 1 5.32237e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2094 | 2.2094 | 2.2094 | 0.0 | 69.72 Neigh | 0.50668 | 0.50668 | 0.50668 | 0.0 | 15.99 Comm | 0.14734 | 0.14734 | 0.14734 | 0.0 | 4.65 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.03 Other | | 0.3044 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 202 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 : 1233058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233058 -2600.5294 -2600.5294 -11405.859 756.41887 -1129.7841 -33844.211 -2600.5294 0 1233100 -2600.6809 -2600.6809 1248.4383 657.94359 3824.3669 -736.9955 -2600.6809 0 1233200 -2600.6899 -2600.6899 188.16443 -18.650368 337.97488 245.16879 -2600.6899 0 1233300 -2600.6903 -2600.6903 1.3420009 -18.30493 -6.0008003 28.331734 -2600.6903 0 1233400 -2600.6903 -2600.6903 15.23912 -4.5094838 24.762645 25.4642 -2600.6903 0 1233500 -2600.6903 -2600.6903 -7.333544 -6.5025951 -2.4148223 -13.083215 -2600.6903 0 1233600 -2600.6903 -2600.6903 0.081279979 0.034269476 0.33154792 -0.12197746 -2600.6903 0 1233700 -2600.6903 -2600.6903 -0.0051594314 0.0046660972 -0.0071294994 -0.013014892 -2600.6903 0 1233800 -2600.6903 -2600.6903 0.00087971783 0.0011370423 0.00042832906 0.0010737822 -2600.6903 0 1233886 -2600.6903 -2600.6903 7.8454543e-08 -2.8400066e-07 -7.1487501e-09 5.2651304e-07 -2600.6903 0 Loop time of 3.471 on 1 procs for 828 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 = -2600.52937769 -2600.69028953 -2600.69028953 Force two-norm initial, final = 23.9349 4.26372e-10 Force max component initial, final = 22.6374 3.52193e-10 Final line search alpha, max atom move = 1 3.52193e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3773 | 2.3773 | 2.3773 | 0.0 | 68.49 Neigh | 0.53973 | 0.53973 | 0.53973 | 0.0 | 15.55 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 4.13 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.03 Other | | 0.4093 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 176 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 : 1233886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233886 -2602.0553 -2602.0553 -10153.817 -102.14219 -355.64853 -30003.659 -2602.0553 0 1233900 -2602.1618 -2602.1618 6827.4815 1115.0298 12365.741 7001.6735 -2602.1618 0 1234000 -2602.184 -2602.184 -160.67476 -307.78194 3.71154 -177.95389 -2602.184 0 1234100 -2602.1843 -2602.1843 -71.288149 -111.59815 -110.27416 8.007864 -2602.1843 0 1234200 -2602.1844 -2602.1844 33.048762 17.321816 56.259279 25.565192 -2602.1844 0 1234300 -2602.1844 -2602.1844 1.537145 1.6396621 1.4299493 1.5418237 -2602.1844 0 1234400 -2602.1844 -2602.1844 3.8201807 -0.14524639 4.7835644 6.8222241 -2602.1844 0 1234500 -2602.1844 -2602.1844 0.33299249 0.23935748 0.045633714 0.71398629 -2602.1844 0 1234600 -2602.1844 -2602.1844 -0.0053318868 -0.0098796611 0.011088584 -0.017204584 -2602.1844 0 1234681 -2602.1844 -2602.1844 -9.003841e-07 -1.1119016e-05 3.3432545e-06 5.0746095e-06 -2602.1844 0 Loop time of 3.37843 on 1 procs for 795 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 = -2602.05532085 -2602.18435838 -2602.18435838 Force two-norm initial, final = 21.2421 5.0398e-08 Force max component initial, final = 20.059 1.07968e-08 Final line search alpha, max atom move = 1 1.07968e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4799 | 2.4799 | 2.4799 | 0.0 | 73.40 Neigh | 0.52036 | 0.52036 | 0.52036 | 0.0 | 15.40 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 3.75 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.03 Other | | 0.2501 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 200 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 : 1234681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234681 -2603.226 -2603.226 -7627.5342 -1138.8008 567.98718 -22311.789 -2603.226 0 1234700 -2603.2868 -2603.2868 -1494.6962 3343.3698 -1162.6635 -6664.7947 -2603.2868 0 1234800 -2603.2964 -2603.2964 -269.62098 -556.43868 -29.02114 -223.40312 -2603.2964 0 1234900 -2603.2965 -2603.2965 -46.307425 -39.792766 -27.200858 -71.928651 -2603.2965 0 1235000 -2603.2965 -2603.2965 1.638676 9.6728173 4.8514623 -9.6082515 -2603.2965 0 1235100 -2603.2965 -2603.2965 1.6012703 4.1721045 -6.1692434 6.8009497 -2603.2965 0 1235200 -2603.2965 -2603.2965 -0.77622103 0.079454955 -2.5335525 0.12543445 -2603.2965 0 1235300 -2603.2965 -2603.2965 0.055482225 0.060299941 0.087037391 0.019109343 -2603.2965 0 1235400 -2603.2965 -2603.2965 -0.00063194213 -7.157576e-05 -0.00028403013 -0.0015402205 -2603.2965 0 1235419 -2603.2965 -2603.2965 0.010867684 0.012902703 0.0084923821 0.011207968 -2603.2965 0 Loop time of 3.22462 on 1 procs for 738 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 = -2603.226035 -2603.29653017 -2603.29653017 Force two-norm initial, final = 15.836 1.29186e-05 Force max component initial, final = 14.9104 8.61938e-06 Final line search alpha, max atom move = 1 8.61938e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2194 | 2.2194 | 2.2194 | 0.0 | 68.83 Neigh | 0.50725 | 0.50725 | 0.50725 | 0.0 | 15.73 Comm | 0.13291 | 0.13291 | 0.13291 | 0.0 | 4.12 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.03 Other | | 0.3638 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 182 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 : 1235419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235419 -2603.7979 -2603.7979 -3771.768 -2489.8503 1760.7823 -10586.236 -2603.7979 0 1235500 -2603.8131 -2603.8131 -275.31876 -260.50072 54.670674 -620.12622 -2603.8131 0 1235600 -2603.8132 -2603.8132 82.165121 126.83404 3.6327124 116.02861 -2603.8132 0 1235700 -2603.8132 -2603.8132 -0.3028258 0.41758527 -13.511173 12.185111 -2603.8132 0 1235800 -2603.8132 -2603.8132 -1.918728 -1.6979399 -3.7814955 -0.27674857 -2603.8132 0 1235900 -2603.8132 -2603.8132 -0.11796004 -0.70982948 -0.19063441 0.54658379 -2603.8132 0 1236000 -2603.8132 -2603.8132 0.084987532 -0.10609577 -0.011284347 0.37234272 -2603.8132 0 1236100 -2603.8132 -2603.8132 -0.15936001 -0.27912164 -0.26468369 0.065725285 -2603.8132 0 1236200 -2603.8132 -2603.8132 -0.02537648 -0.0058187174 -0.10741437 0.037103643 -2603.8132 0 1236300 -2603.8132 -2603.8132 0.0062081305 0.0081561875 -0.0013806313 0.011848835 -2603.8132 0 1236400 -2603.8132 -2603.8132 3.2334143e-05 0.00029182285 0.00010345094 -0.00029827136 -2603.8132 0 1236500 -2603.8132 -2603.8132 -4.4966634e-06 -4.8875061e-06 -6.3565445e-06 -2.2459397e-06 -2603.8132 0 1236577 -2603.8132 -2603.8132 -6.5984794e-08 -1.452662e-07 1.8476332e-08 -7.116451e-08 -2603.8132 0 Loop time of 4.52794 on 1 procs for 1158 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 = -2603.79792178 -2603.81323227 -2603.81323227 Force two-norm initial, final = 7.77551 2.46621e-10 Force max component initial, final = 7.07244 9.70368e-11 Final line search alpha, max atom move = 1 9.70368e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4914 | 3.4914 | 3.4914 | 0.0 | 77.11 Neigh | 0.38431 | 0.38431 | 0.38431 | 0.0 | 8.49 Comm | 0.22539 | 0.22539 | 0.22539 | 0.0 | 4.98 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.03 Other | | 0.425 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 146 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 : 1236577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236577 -2603.6489 -2603.6489 1023.7137 -3705.3605 3282.1061 3494.3956 -2603.6489 0 1236600 -2603.6506 -2603.6506 115.40668 65.597738 286.08562 -5.4633259 -2603.6506 0 1236700 -2603.6508 -2603.6508 99.853004 226.92073 26.175225 46.463058 -2603.6508 0 1236800 -2603.6508 -2603.6508 2.364482 7.5742555 1.2632638 -1.7440732 -2603.6508 0 1236900 -2603.6508 -2603.6508 0.26319523 0.67372318 0.30817386 -0.19231136 -2603.6508 0 1237000 -2603.6508 -2603.6508 -0.096473974 -0.17953445 0.6207199 -0.73060737 -2603.6508 0 1237100 -2603.6508 -2603.6508 -0.033940906 0.0011073036 -0.026785933 -0.076144087 -2603.6508 0 1237200 -2603.6508 -2603.6508 0.0037814236 0.0056465105 -0.0046141376 0.010311898 -2603.6508 0 1237300 -2603.6508 -2603.6508 5.2044425e-05 -2.3266043e-05 0.00010294132 7.6457999e-05 -2603.6508 0 1237400 -2603.6508 -2603.6508 1.0514102e-06 5.0589794e-07 1.5950804e-06 1.0532524e-06 -2603.6508 0 1237492 -2603.6508 -2603.6508 5.4384086e-07 1.916785e-07 2.5584925e-07 1.1839948e-06 -2603.6508 0 Loop time of 3.64977 on 1 procs for 915 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 = -2603.64885723 -2603.65076807 -2603.65076807 Force two-norm initial, final = 4.1377 8.51581e-10 Force max component initial, final = 2.47513 7.90877e-10 Final line search alpha, max atom move = 1 7.90877e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.692 | 2.692 | 2.692 | 0.0 | 73.76 Neigh | 0.36958 | 0.36958 | 0.36958 | 0.0 | 10.13 Comm | 0.15941 | 0.15941 | 0.15941 | 0.0 | 4.37 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.03 Other | | 0.4273 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1237492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237492 -2602.8685 -2602.8685 5602.4194 -4380.736 4404.6463 16783.348 -2602.8685 0 1237500 -2602.8933 -2602.8933 3417.4308 5883.2791 1185.5591 3183.4542 -2602.8933 0 1237600 -2602.9038 -2602.9038 49.860742 90.297631 23.056033 36.228562 -2602.9038 0 1237700 -2602.9039 -2602.9039 -24.557209 -42.977405 -0.20458533 -30.489636 -2602.9039 0 1237800 -2602.9039 -2602.9039 0.24029926 -19.119751 -3.4172234 23.257872 -2602.9039 0 1237900 -2602.9039 -2602.9039 -1.631271 -3.758096 0.63150953 -1.7672265 -2602.9039 0 1238000 -2602.9039 -2602.9039 1.6563709 2.0255666 1.7113982 1.2321479 -2602.9039 0 1238038 -2602.9039 -2602.9039 -0.0018958542 -0.027432432 0.034348501 -0.012603632 -2602.9039 0 Loop time of 2.43799 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 = -2602.86853782 -2602.90386414 -2602.90386414 Force two-norm initial, final = 12.6011 4.06953e-05 Force max component initial, final = 11.2115 2.29472e-05 Final line search alpha, max atom move = 1 2.29472e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6308 | 1.6308 | 1.6308 | 0.0 | 66.89 Neigh | 0.45978 | 0.45978 | 0.45978 | 0.0 | 18.86 Comm | 0.08775 | 0.08775 | 0.08775 | 0.0 | 3.60 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.03 Other | | 0.2587 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 154 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 : 1238038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238038 -2601.7011 -2601.7011 8907.738 -4590.8188 5044.6825 26269.35 -2601.7011 0 1238100 -2601.7801 -2601.7801 976.80274 1551.5821 153.44342 1225.3827 -2601.7801 0 1238200 -2601.7819 -2601.7819 -14.715758 -47.639574 160.15465 -156.66235 -2601.7819 0 1238300 -2601.7819 -2601.7819 -7.0711361 -2.719792 6.230035 -24.723651 -2601.7819 0 1238400 -2601.7819 -2601.7819 -1.1845669 -12.54213 1.9376275 7.0508015 -2601.7819 0 1238500 -2601.7819 -2601.7819 -2.0268052 -6.8127702 2.8501466 -2.117792 -2601.7819 0 1238600 -2601.7819 -2601.7819 -0.091491706 -1.0996575 0.37017272 0.45500967 -2601.7819 0 1238700 -2601.7819 -2601.7819 -0.11061635 -0.041557477 -0.17480277 -0.1154888 -2601.7819 0 1238800 -2601.7819 -2601.7819 0.005302347 0.037250458 -0.027385732 0.0060423145 -2601.7819 0 1238843 -2601.7819 -2601.7819 2.8315463e-05 -0.00015048785 1.8010861e-05 0.00021742338 -2601.7819 0 Loop time of 3.38791 on 1 procs for 805 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 = -2601.70112145 -2601.78194463 -2601.78194463 Force two-norm initial, final = 19.1409 2.62749e-07 Force max component initial, final = 17.5516 1.45259e-07 Final line search alpha, max atom move = 1 1.45259e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4232 | 2.4232 | 2.4232 | 0.0 | 71.52 Neigh | 0.46968 | 0.46968 | 0.46968 | 0.0 | 13.86 Comm | 0.17247 | 0.17247 | 0.17247 | 0.0 | 5.09 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.03 Other | | 0.3213 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 166 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 : 1238843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238843 -2600.3999 -2600.3999 10218.126 -4639.456 5037.9548 30255.881 -2600.3999 0 1238900 -2600.5022 -2600.5022 -2406.35 -1350.2871 -4244.9019 -1623.861 -2600.5022 0 1239000 -2600.5055 -2600.5055 46.204082 60.087849 -20.801511 99.325909 -2600.5055 0 1239100 -2600.5055 -2600.5055 -31.078225 -28.371177 -35.339941 -29.523558 -2600.5055 0 1239200 -2600.5055 -2600.5055 6.8274486 -0.56727491 9.3293863 11.720234 -2600.5055 0 1239300 -2600.5055 -2600.5055 -1.562396 -1.7258333 -0.31461949 -2.6467353 -2600.5055 0 1239400 -2600.5055 -2600.5055 0.016771159 0.010307017 0.05499179 -0.014985329 -2600.5055 0 1239481 -2600.5055 -2600.5055 6.508183e-05 0.00029379437 0.00165285 -0.0017513989 -2600.5055 0 Loop time of 2.70408 on 1 procs for 638 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 = -2600.39987367 -2600.50554598 -2600.50554598 Force two-norm initial, final = 21.9076 2.03136e-06 Force max component initial, final = 20.2212 1.17046e-06 Final line search alpha, max atom move = 1 1.17046e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9843 | 1.9843 | 1.9843 | 0.0 | 73.38 Neigh | 0.33824 | 0.33824 | 0.33824 | 0.0 | 12.51 Comm | 0.0844 | 0.0844 | 0.0844 | 0.0 | 3.12 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.016938 | 0.016938 | 0.016938 | 0.0 | 0.63 Other | | 0.28 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239481 -2599.1302 -2599.1302 10408.806 -4189.7313 4654.9027 30761.248 -2599.1302 0 1239500 -2599.2243 -2599.2243 -7784.4324 -12720.955 -9458.0864 -1174.2554 -2599.2243 0 1239600 -2599.2362 -2599.2362 -190.38511 -236.14012 -210.837 -124.17822 -2599.2362 0 1239700 -2599.2369 -2599.2369 -10.427197 -12.577896 -11.293341 -7.4103523 -2599.2369 0 1239800 -2599.2369 -2599.2369 10.437989 13.604305 5.3619078 12.347753 -2599.2369 0 1239900 -2599.2369 -2599.2369 -21.993755 -12.747121 -28.368363 -24.86578 -2599.2369 0 1240000 -2599.2369 -2599.2369 0.84680936 -0.11694557 2.444945 0.2124287 -2599.2369 0 1240100 -2599.2369 -2599.2369 0.96314782 0.02272998 1.3025697 1.5641438 -2599.2369 0 1240200 -2599.2369 -2599.2369 0.6105044 1.3185041 0.11089912 0.40210997 -2599.2369 0 1240300 -2599.2369 -2599.2369 -0.080132422 -0.071739633 -0.13125406 -0.037403572 -2599.2369 0 1240400 -2599.2369 -2599.2369 -0.0013520503 -0.0003728014 -0.0015518789 -0.0021314707 -2599.2369 0 1240500 -2599.2369 -2599.2369 -4.9007738e-06 1.1415357e-05 -3.3323702e-06 -2.2785309e-05 -2599.2369 0 1240599 -2599.2369 -2599.2369 7.9701403e-08 5.0411065e-07 -6.3610461e-08 -2.0139598e-07 -2599.2369 0 Loop time of 4.48692 on 1 procs for 1118 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 = -2599.13019914 -2599.23688755 -2599.23688755 Force two-norm initial, final = 22.1518 4.30059e-10 Force max component initial, final = 20.5663 3.37201e-10 Final line search alpha, max atom move = 1 3.37201e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5839 | 3.5839 | 3.5839 | 0.0 | 79.88 Neigh | 0.39418 | 0.39418 | 0.39418 | 0.0 | 8.79 Comm | 0.13804 | 0.13804 | 0.13804 | 0.0 | 3.08 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.03 Other | | 0.3689 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240599 -2597.991 -2597.991 9426.0681 -3946.758 3996.4805 28228.482 -2597.991 0 1240600 -2597.9962 -2597.9962 -6709.9988 -8318.1029 -6284.8442 -5527.0493 -2597.9962 0 1240700 -2598.0802 -2598.0802 101.38496 208.62143 100.42968 -4.896232 -2598.0802 0 1240800 -2598.0805 -2598.0805 98.053676 144.74206 128.51084 20.908128 -2598.0805 0 1240900 -2598.0805 -2598.0805 -12.414282 -10.195265 -28.92828 1.8806979 -2598.0805 0 1241000 -2598.0805 -2598.0805 2.341813 0.59702554 27.658333 -21.22992 -2598.0805 0 1241100 -2598.0805 -2598.0805 0.60703432 0.55601359 1.3875745 -0.12248508 -2598.0805 0 1241200 -2598.0805 -2598.0805 0.055863692 -0.8559843 0.3556363 0.66793907 -2598.0805 0 1241300 -2598.0805 -2598.0805 0.018258994 -0.12194316 0.17127499 0.0054451564 -2598.0805 0 1241400 -2598.0805 -2598.0805 -0.0043075586 -0.035744877 0.0003449862 0.022477215 -2598.0805 0 1241492 -2598.0805 -2598.0805 -0.00015018167 1.1157403e-05 -0.00064551445 0.00018381204 -2598.0805 0 Loop time of 3.75348 on 1 procs for 893 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 = -2597.99099898 -2598.08051302 -2598.08051302 Force two-norm initial, final = 20.306 5.44127e-07 Force max component initial, final = 18.88 4.31865e-07 Final line search alpha, max atom move = 1 4.31865e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7365 | 2.7365 | 2.7365 | 0.0 | 72.91 Neigh | 0.45167 | 0.45167 | 0.45167 | 0.0 | 12.03 Comm | 0.18895 | 0.18895 | 0.18895 | 0.0 | 5.03 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.03 Other | | 0.3748 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 194 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 : 1241492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241492 -2597.0246 -2597.0246 8195.9708 -3111.2493 3347.321 24351.841 -2597.0246 0 1241500 -2597.0709 -2597.0709 -6722.7465 -3382.3346 -12417.188 -4368.7166 -2597.0709 0 1241600 -2597.0905 -2597.0905 449.22635 927.75318 306.3091 113.61677 -2597.0905 0 1241700 -2597.0911 -2597.0911 -16.219113 -42.53988 4.5960474 -10.713508 -2597.0911 0 1241800 -2597.0912 -2597.0912 -75.819132 -107.40985 -44.904749 -75.142792 -2597.0912 0 1241900 -2597.0912 -2597.0912 3.4327935 0.93728588 3.1113693 6.2497254 -2597.0912 0 1242000 -2597.0912 -2597.0912 -0.084422252 0.60925207 -0.77030468 -0.092214155 -2597.0912 0 1242100 -2597.0912 -2597.0912 -0.0015440338 -0.0024490538 -0.0036857419 0.0015026942 -2597.0912 0 1242200 -2597.0912 -2597.0912 -3.5810871e-06 0.00020703213 -0.0001646559 -5.311949e-05 -2597.0912 0 1242247 -2597.0912 -2597.0912 6.0127225e-07 2.1941209e-07 6.1879477e-07 9.6560989e-07 -2597.0912 0 Loop time of 3.20472 on 1 procs for 755 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 = -2597.02462822 -2597.09115705 -2597.09115705 Force two-norm initial, final = 17.471 1.09224e-08 Force max component initial, final = 16.2928 2.06781e-09 Final line search alpha, max atom move = 1 2.06781e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3544 | 2.3544 | 2.3544 | 0.0 | 73.47 Neigh | 0.39273 | 0.39273 | 0.39273 | 0.0 | 12.25 Comm | 0.091589 | 0.091589 | 0.091589 | 0.0 | 2.86 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.03 Other | | 0.3648 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 172 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 : 1242247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242247 -2596.2539 -2596.2539 6489.2773 -2666.0838 2579.0722 19554.844 -2596.2539 0 1242300 -2596.2956 -2596.2956 -377.52373 -996.66896 -822.84061 686.93838 -2596.2956 0 1242400 -2596.2971 -2596.2971 7.1520261 167.17219 -262.55979 116.84367 -2596.2971 0 1242500 -2596.2971 -2596.2971 13.962365 26.416678 -2.3962067 17.866622 -2596.2971 0 1242600 -2596.2971 -2596.2971 2.0298636 7.0953807 -13.182986 12.177196 -2596.2971 0 1242700 -2596.2971 -2596.2971 0.87985989 0.9378597 0.92247365 0.7792463 -2596.2971 0 1242800 -2596.2971 -2596.2971 0.010948116 0.035848307 0.065399926 -0.068403887 -2596.2971 0 1242900 -2596.2971 -2596.2971 3.6425172e-06 -4.571603e-06 -1.5906542e-05 3.1405697e-05 -2596.2971 0 1243000 -2596.2971 -2596.2971 -2.1359425e-06 -1.5584229e-05 1.2299237e-07 9.0534095e-06 -2596.2971 0 1243063 -2596.2971 -2596.2971 1.0085817e-07 3.7170036e-08 1.7984978e-07 8.5554687e-08 -2596.2971 0 Loop time of 3.52077 on 1 procs for 816 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 = -2596.25386123 -2596.29710301 -2596.29710301 Force two-norm initial, final = 14.0287 1.52695e-10 Force max component initial, final = 13.0874 1.20394e-10 Final line search alpha, max atom move = 1 1.20394e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6029 | 2.6029 | 2.6029 | 0.0 | 73.93 Neigh | 0.47125 | 0.47125 | 0.47125 | 0.0 | 13.38 Comm | 0.13912 | 0.13912 | 0.13912 | 0.0 | 3.95 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.03 Other | | 0.3061 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 188 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 : 1243063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243063 -2595.6849 -2595.6849 4875.1682 -1887.3115 1929.7698 14583.046 -2595.6849 0 1243100 -2595.7076 -2595.7076 875.58341 1074.0457 351.54548 1201.159 -2595.7076 0 1243200 -2595.7089 -2595.7089 -9.6577137 19.242346 7.4451861 -55.660673 -2595.7089 0 1243300 -2595.7089 -2595.7089 19.096949 0.36215744 25.862282 31.066409 -2595.7089 0 1243400 -2595.7089 -2595.7089 -1.4287679 -9.5746186 1.2234407 4.0648741 -2595.7089 0 1243500 -2595.7089 -2595.7089 3.4012663 1.8285902 5.6753304 2.6998782 -2595.7089 0 1243600 -2595.7089 -2595.7089 -0.23586707 -0.23253855 -0.46555752 -0.0095051275 -2595.7089 0 1243700 -2595.7089 -2595.7089 -0.31072629 -0.28566829 -0.18087423 -0.46563634 -2595.7089 0 1243800 -2595.7089 -2595.7089 0.00056625922 0.0018355691 0.021266158 -0.02140295 -2595.7089 0 1243900 -2595.7089 -2595.7089 -0.00019075133 -0.00014553594 -0.00030725711 -0.00011946094 -2595.7089 0 1244000 -2595.7089 -2595.7089 -1.8720148e-05 -8.2728997e-06 -2.2737327e-05 -2.5150218e-05 -2595.7089 0 1244100 -2595.7089 -2595.7089 -3.7702541e-07 -2.853188e-08 -4.0533246e-07 -6.9721188e-07 -2595.7089 0 1244124 -2595.7089 -2595.7089 2.0865771e-07 2.2049178e-08 3.5363117e-07 2.5029278e-07 -2595.7089 0 Loop time of 4.25481 on 1 procs for 1061 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 = -2595.68486207 -2595.70886899 -2595.70886899 Force two-norm initial, final = 10.4415 2.99499e-10 Force max component initial, final = 9.76236 2.36773e-10 Final line search alpha, max atom move = 1 2.36773e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2564 | 3.2564 | 3.2564 | 0.0 | 76.53 Neigh | 0.32268 | 0.32268 | 0.32268 | 0.0 | 7.58 Comm | 0.24323 | 0.24323 | 0.24323 | 0.0 | 5.72 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0092533 | 0.0092533 | 0.0092533 | 0.0 | 0.22 Other | | 0.423 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 150 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 : 1244124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244124 -2595.322 -2595.322 2950.1621 -1468.9949 1143.6495 9175.8317 -2595.322 0 1244200 -2595.3316 -2595.3316 250.20105 -17.578175 6.2037719 761.97756 -2595.3316 0 1244300 -2595.3318 -2595.3318 54.498704 -43.882341 38.413144 168.96531 -2595.3318 0 1244400 -2595.3318 -2595.3318 0.86088509 3.1530334 -2.7906403 2.2202621 -2595.3318 0 1244500 -2595.3318 -2595.3318 0.87588129 0.50361372 0.36299577 1.7610344 -2595.3318 0 1244600 -2595.3318 -2595.3318 1.262023 0.97143151 2.4401807 0.3744567 -2595.3318 0 1244700 -2595.3318 -2595.3318 0.20549987 0.53848838 0.22289001 -0.14487878 -2595.3318 0 1244752 -2595.3318 -2595.3318 0.13481305 -0.037406342 0.29212685 0.14971863 -2595.3318 0 Loop time of 2.6097 on 1 procs for 628 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 = -2595.32198424 -2595.33177902 -2595.33177902 Force two-norm initial, final = 6.59546 0.000366226 Force max component initial, final = 6.14378 0.000195618 Final line search alpha, max atom move = 1 0.000195618 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9271 | 1.9271 | 1.9271 | 0.0 | 73.84 Neigh | 0.29557 | 0.29557 | 0.29557 | 0.0 | 11.33 Comm | 0.069617 | 0.069617 | 0.069617 | 0.0 | 2.67 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.3164 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244752 -2595.165 -2595.165 1453.2381 -453.07346 523.61084 4289.1768 -2595.165 0 1244800 -2595.1669 -2595.1669 9.7971446 147.10365 -202.44243 84.730211 -2595.1669 0 1244900 -2595.1669 -2595.1669 -12.259158 1.0183127 -20.240766 -17.555021 -2595.1669 0 1245000 -2595.1669 -2595.1669 0.16674682 -11.002838 4.2723436 7.230735 -2595.1669 0 1245100 -2595.1669 -2595.1669 -1.156883 -4.3867358 -0.69408697 1.6101739 -2595.1669 0 1245200 -2595.1669 -2595.1669 0.55986752 0.67944559 -0.33033143 1.3304884 -2595.1669 0 1245300 -2595.1669 -2595.1669 0.0082230204 0.0018409047 0.077951058 -0.055122901 -2595.1669 0 1245400 -2595.1669 -2595.1669 -0.34263796 -0.45437461 -0.076848485 -0.49669077 -2595.1669 0 1245500 -2595.1669 -2595.1669 0.0012048969 0.015393205 0.0015207778 -0.013299292 -2595.1669 0 1245600 -2595.1669 -2595.1669 6.2114628e-05 0.00017588876 -0.00021170742 0.00022216254 -2595.1669 0 1245700 -2595.1669 -2595.1669 2.4514308e-06 6.0989616e-07 5.2934991e-06 1.4508972e-06 -2595.1669 0 1245739 -2595.1669 -2595.1669 -4.8834398e-07 -4.039961e-07 -7.1470667e-07 -3.4632918e-07 -2595.1669 0 Loop time of 3.77258 on 1 procs for 987 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 = -2595.16495941 -2595.16694711 -2595.16694711 Force two-norm initial, final = 3.04562 6.61775e-10 Force max component initial, final = 2.87221 4.78624e-10 Final line search alpha, max atom move = 1 4.78624e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9388 | 2.9388 | 2.9388 | 0.0 | 77.90 Neigh | 0.29269 | 0.29269 | 0.29269 | 0.0 | 7.76 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 3.04 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.03 Other | | 0.4246 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245739 -2595.2131 -2595.2131 -478.23 107.92323 -185.82222 -1356.791 -2595.2131 0 1245800 -2595.2132 -2595.2132 -1.8593919 7.4541611 -88.238872 75.206535 -2595.2132 0 1245900 -2595.2132 -2595.2132 -2.2370767 -6.7773277 -10.738747 10.804845 -2595.2132 0 1246000 -2595.2132 -2595.2132 -0.62167672 0.4181865 -1.1628666 -1.12035 -2595.2132 0 1246100 -2595.2132 -2595.2132 -0.36874256 -0.35239836 -0.33152419 -0.42230512 -2595.2132 0 1246200 -2595.2132 -2595.2132 0.011313843 0.037628628 -0.050757817 0.047070717 -2595.2132 0 1246233 -2595.2132 -2595.2132 0.0010986738 -0.0026312802 0.011468583 -0.0055412814 -2595.2132 0 Loop time of 2.02782 on 1 procs for 494 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 = -2595.21307452 -2595.21323262 -2595.21323262 Force two-norm initial, final = 0.950805 1.06512e-05 Force max component initial, final = 0.908618 7.68017e-06 Final line search alpha, max atom move = 1 7.68017e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5031 | 1.5031 | 1.5031 | 0.0 | 74.12 Neigh | 0.2804 | 0.2804 | 0.2804 | 0.0 | 13.83 Comm | 0.077835 | 0.077835 | 0.077835 | 0.0 | 3.84 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.03 Other | | 0.1657 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246233 -2595.4668 -2595.4668 -1988.6508 949.79188 -771.40177 -6144.3426 -2595.4668 0 1246300 -2595.4711 -2595.4711 -319.49919 -419.33817 -273.49582 -265.66359 -2595.4711 0 1246400 -2595.4712 -2595.4712 0.24945771 16.781353 -21.367529 5.3345492 -2595.4712 0 1246500 -2595.4712 -2595.4712 3.0169842 2.4148723 3.8632319 2.7728484 -2595.4712 0 1246600 -2595.4712 -2595.4712 -0.48692889 1.5856876 -2.6274194 -0.41905486 -2595.4712 0 1246700 -2595.4712 -2595.4712 0.13311086 0.041001369 0.22179222 0.136539 -2595.4712 0 1246800 -2595.4712 -2595.4712 -0.068452713 -0.10990491 -0.025384667 -0.070068562 -2595.4712 0 1246900 -2595.4712 -2595.4712 0.0065211128 0.18381172 -0.18404423 0.019795842 -2595.4712 0 1247000 -2595.4712 -2595.4712 -0.0018713861 -0.023486467 0.040826782 -0.022954472 -2595.4712 0 1247100 -2595.4712 -2595.4712 -0.0010666975 0.0077384199 0.0020586154 -0.012997128 -2595.4712 0 1247200 -2595.4712 -2595.4712 -0.00027761616 -5.2936734e-05 -0.00039120642 -0.00038870533 -2595.4712 0 1247300 -2595.4712 -2595.4712 -1.5256193e-06 3.5094888e-05 -1.6955677e-05 -2.2716069e-05 -2595.4712 0 1247395 -2595.4712 -2595.4712 2.7253456e-07 3.212266e-07 4.0461661e-07 9.1760484e-08 -2595.4712 0 Loop time of 4.48822 on 1 procs for 1162 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 = -2595.46679353 -2595.47122599 -2595.47122599 Force two-norm initial, final = 4.40071 3.88317e-10 Force max component initial, final = 4.11468 2.70939e-10 Final line search alpha, max atom move = 1 2.70939e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6677 | 3.6677 | 3.6677 | 0.0 | 81.72 Neigh | 0.2662 | 0.2662 | 0.2662 | 0.0 | 5.93 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 3.31 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.03 Other | | 0.4041 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 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 : 1247395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247395 -2595.9257 -2595.9257 -3537.4653 1536.345 -1357.1758 -10791.565 -2595.9257 0 1247400 -2595.935 -2595.935 -4162.7814 -1212.3469 -3649.0087 -7626.9885 -2595.935 0 1247500 -2595.94 -2595.94 161.5899 208.02332 14.622261 262.12411 -2595.94 0 1247600 -2595.9401 -2595.9401 -5.6009811 -20.475584 -17.281909 20.954551 -2595.9401 0 1247700 -2595.9401 -2595.9401 -20.706668 8.5899496 -12.137987 -58.571967 -2595.9401 0 1247800 -2595.9401 -2595.9401 1.4113519 -1.0041417 0.39042237 4.847775 -2595.9401 0 1247900 -2595.9401 -2595.9401 0.0027507227 0.00829713 0.033912577 -0.033957539 -2595.9401 0 1248000 -2595.9401 -2595.9401 4.6257497e-05 -8.4977227e-05 0.00037965346 -0.00015590374 -2595.9401 0 1248100 -2595.9401 -2595.9401 6.4727416e-08 1.0622167e-07 5.7049754e-07 -4.8253696e-07 -2595.9401 0 1248190 -2595.9401 -2595.9401 -7.5656373e-08 4.7136813e-07 -5.193245e-07 -1.7901274e-07 -2595.9401 0 Loop time of 3.4271 on 1 procs for 795 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 = -2595.92565907 -2595.94006978 -2595.94006978 Force two-norm initial, final = 7.73443 5.87614e-10 Force max component initial, final = 7.22617 3.47699e-10 Final line search alpha, max atom move = 1 3.47699e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2727 | 2.2727 | 2.2727 | 0.0 | 66.32 Neigh | 0.60038 | 0.60038 | 0.60038 | 0.0 | 17.52 Comm | 0.1412 | 0.1412 | 0.1412 | 0.0 | 4.12 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.03 Other | | 0.4116 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 210 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 : 1248190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248190 -2596.5878 -2596.5878 -5137.6214 1941.3017 -1997.7434 -15356.422 -2596.5878 0 1248200 -2596.6111 -2596.6111 -527.82165 2223.8168 -6361.7689 2554.4871 -2596.6111 0 1248300 -2596.6174 -2596.6174 -66.284642 -1.6647947 -3.867271 -193.32186 -2596.6174 0 1248400 -2596.6175 -2596.6175 -63.718799 -85.282289 -6.9559927 -98.918114 -2596.6175 0 1248500 -2596.6175 -2596.6175 -1.435386 -1.1087522 -2.4753638 -0.722042 -2596.6175 0 1248600 -2596.6175 -2596.6175 1.2050373 3.4194267 -0.42337083 0.61905605 -2596.6175 0 1248700 -2596.6175 -2596.6175 0.018864834 0.014609412 0.039916647 0.0020684424 -2596.6175 0 1248800 -2596.6175 -2596.6175 0.00055677457 0.0007682495 0.00028199898 0.00062007524 -2596.6175 0 1248900 -2596.6175 -2596.6175 -5.2691146e-07 -3.0260565e-06 -1.1952402e-06 2.6405623e-06 -2596.6175 0 1249000 -2596.6175 -2596.6175 -5.7117568e-07 4.8339272e-07 -1.1604119e-06 -1.0365078e-06 -2596.6175 0 1249068 -2596.6175 -2596.6175 -2.7638372e-07 -3.3290933e-07 -3.6040578e-07 -1.3583606e-07 -2596.6175 0 Loop time of 3.53793 on 1 procs for 878 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 = -2596.58775865 -2596.61749498 -2596.61749498 Force two-norm initial, final = 10.9921 3.77529e-10 Force max component initial, final = 10.2813 2.41248e-10 Final line search alpha, max atom move = 1 2.41248e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6864 | 2.6864 | 2.6864 | 0.0 | 75.93 Neigh | 0.32599 | 0.32599 | 0.32599 | 0.0 | 9.21 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 3.39 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.03 Other | | 0.404 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 150 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 : 1249068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249068 -2597.4494 -2597.4494 -6412.6646 2555.4338 -2454.1416 -19339.286 -2597.4494 0 1249100 -2597.4936 -2597.4936 -274.13035 437.75205 -3315.8868 2055.7437 -2597.4936 0 1249200 -2597.498 -2597.498 39.222863 -29.223079 10.032546 136.85912 -2597.498 0 1249300 -2597.4981 -2597.4981 -12.150098 -1.9031264 -17.390039 -17.157128 -2597.4981 0 1249400 -2597.4981 -2597.4981 -0.040729857 9.185203 4.0567932 -13.364186 -2597.4981 0 1249500 -2597.4981 -2597.4981 -0.61127619 -2.0461744 -0.65653334 0.8688792 -2597.4981 0 1249600 -2597.4981 -2597.4981 -0.0535499 -0.050335929 -0.062653521 -0.04766025 -2597.4981 0 1249700 -2597.4981 -2597.4981 -1.8918414e-05 2.0096812e-05 7.9749173e-05 -0.00015660123 -2597.4981 0 1249783 -2597.4981 -2597.4981 7.3697293e-06 2.3681046e-05 -1.0621893e-05 9.0500349e-06 -2597.4981 0 Loop time of 3.15215 on 1 procs for 715 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 = -2597.44935634 -2597.49810493 -2597.49810493 Force two-norm initial, final = 13.8631 1.93395e-08 Force max component initial, final = 12.9451 1.58462e-08 Final line search alpha, max atom move = 1 1.58462e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2023 | 2.2023 | 2.2023 | 0.0 | 69.87 Neigh | 0.55942 | 0.55942 | 0.55942 | 0.0 | 17.75 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 3.36 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.03 Other | | 0.2833 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62707 ave 62707 max 62707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62707 Ave neighs/atom = 540.578 Neighbor list builds = 212 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 : 1249783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249783 -2598.4948 -2598.4948 -7599.0477 3174.3732 -2989.3635 -22982.153 -2598.4948 0 1249800 -2598.5542 -2598.5542 -505.17512 14.527931 -568.39087 -961.66243 -2598.5542 0 1249900 -2598.5645 -2598.5645 69.848139 43.80672 107.48314 58.254554 -2598.5645 0 1250000 -2598.5646 -2598.5646 -18.106044 -74.878604 64.067997 -43.507525 -2598.5646 0 1250100 -2598.5647 -2598.5647 -16.478347 -26.638203 -14.082916 -8.7139212 -2598.5647 0 1250200 -2598.5647 -2598.5647 -0.19967564 0.8941799 3.6398847 -5.1330915 -2598.5647 0 1250300 -2598.5647 -2598.5647 -0.81570429 -1.4366378 -0.47280294 -0.53767217 -2598.5647 0 1250400 -2598.5647 -2598.5647 -0.76545441 -1.1176446 -0.020777214 -1.1579414 -2598.5647 0 1250500 -2598.5647 -2598.5647 0.11045555 0.16344099 0.012888119 0.15503755 -2598.5647 0 1250600 -2598.5647 -2598.5647 -0.029136039 -0.021457407 -0.030727546 -0.035223164 -2598.5647 0 1250700 -2598.5647 -2598.5647 -2.4206033e-05 4.3012762e-05 -0.00026784992 0.00015221906 -2598.5647 0 1250800 -2598.5647 -2598.5647 2.2264199e-06 2.0834372e-06 -2.2382612e-07 4.8196487e-06 -2598.5647 0 1250811 -2598.5647 -2598.5647 -1.5020782e-06 -6.612408e-07 -1.4199402e-06 -2.4250536e-06 -2598.5647 0 Loop time of 4.23571 on 1 procs for 1028 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 = -2598.49476802 -2598.56466348 -2598.56466348 Force two-norm initial, final = 16.492 3.15568e-09 Force max component initial, final = 15.3793 1.62285e-09 Final line search alpha, max atom move = 1 1.62285e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9966 | 2.9966 | 2.9966 | 0.0 | 70.75 Neigh | 0.5539 | 0.5539 | 0.5539 | 0.0 | 13.08 Comm | 0.22343 | 0.22343 | 0.22343 | 0.0 | 5.27 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.03 Other | | 0.4601 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 184 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 : 1250811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250811 -2599.6903 -2599.6903 -8571.6736 3545.1938 -3635.736 -25624.479 -2599.6903 0 1250900 -2599.7778 -2599.7778 -43.736359 -646.49877 -22.619931 537.90962 -2599.7778 0 1251000 -2599.7793 -2599.7793 -110.47299 -324.5631 -51.581237 44.725386 -2599.7793 0 1251100 -2599.7793 -2599.7793 5.3259178 -15.697922 16.024013 15.651663 -2599.7793 0 1251200 -2599.7793 -2599.7793 -10.029565 0.029728726 -4.1037952 -26.014629 -2599.7793 0 1251300 -2599.7793 -2599.7793 0.49725388 0.47285633 0.57297521 0.4459301 -2599.7793 0 1251400 -2599.7793 -2599.7793 0.036207251 -0.19715483 0.30774564 -0.0019690636 -2599.7793 0 1251500 -2599.7793 -2599.7793 0.079786962 0.084816899 0.12233168 0.032212301 -2599.7793 0 1251600 -2599.7793 -2599.7793 -9.1502171e-07 -1.1793308e-05 3.0232425e-05 -2.1184182e-05 -2599.7793 0 1251700 -2599.7793 -2599.7793 -2.256317e-07 -2.8031534e-07 8.4945346e-07 -1.2460332e-06 -2599.7793 0 1251706 -2599.7793 -2599.7793 1.3635542e-07 1.6671202e-07 3.5099725e-08 2.0725452e-07 -2599.7793 0 Loop time of 3.74396 on 1 procs for 895 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 = -2599.690323 -2599.77932413 -2599.77932413 Force two-norm initial, final = 18.4227 2.85062e-10 Force max component initial, final = 17.1419 1.38652e-10 Final line search alpha, max atom move = 1 1.38652e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6925 | 2.6925 | 2.6925 | 0.0 | 71.92 Neigh | 0.4865 | 0.4865 | 0.4865 | 0.0 | 12.99 Comm | 0.18161 | 0.18161 | 0.18161 | 0.0 | 4.85 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.03 Other | | 0.3819 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62707 ave 62707 max 62707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62707 Ave neighs/atom = 540.578 Neighbor list builds = 192 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 : 1251706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251706 -2600.9713 -2600.9713 -9096.6852 3711.0845 -4169.9185 -26831.222 -2600.9713 0 1251800 -2601.0687 -2601.0687 -524.58645 -214.7289 -1032.4987 -326.53174 -2601.0687 0 1251900 -2601.0696 -2601.0696 53.129778 149.80591 36.815003 -27.231575 -2601.0696 0 1252000 -2601.0697 -2601.0697 -13.741966 -17.559979 -8.4387127 -15.227207 -2601.0697 0 1252100 -2601.0697 -2601.0697 2.4781665 4.3760685 2.0302551 1.028176 -2601.0697 0 1252200 -2601.0697 -2601.0697 1.2301446 1.1004875 1.6538681 0.93607812 -2601.0697 0 1252300 -2601.0697 -2601.0697 0.013849326 0.0094175476 0.016204125 0.015926306 -2601.0697 0 1252340 -2601.0697 -2601.0697 -0.0051090178 -0.0050883687 -0.0091732705 -0.0010654142 -2601.0697 0 Loop time of 2.85111 on 1 procs for 634 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 = -2600.97132794 -2601.06966436 -2601.06966436 Force two-norm initial, final = 19.3275 1.2809e-05 Force max component initial, final = 17.9427 6.13259e-06 Final line search alpha, max atom move = 1 6.13259e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9217 | 1.9217 | 1.9217 | 0.0 | 67.40 Neigh | 0.44475 | 0.44475 | 0.44475 | 0.0 | 15.60 Comm | 0.15853 | 0.15853 | 0.15853 | 0.0 | 5.56 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.03 Other | | 0.3251 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62771 ave 62771 max 62771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62771 Ave neighs/atom = 541.129 Neighbor list builds = 198 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 : 1252340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252340 -2602.2165 -2602.2165 -8558.2559 3979.9854 -4355.9617 -25298.791 -2602.2165 0 1252400 -2602.3035 -2602.3035 -2314.6747 -3110.9575 -2896.095 -936.97156 -2602.3035 0 1252500 -2602.3057 -2602.3057 49.335007 32.109959 63.45177 52.443291 -2602.3057 0 1252600 -2602.3057 -2602.3057 19.108476 50.486927 -16.635046 23.473547 -2602.3057 0 1252700 -2602.3057 -2602.3057 1.1085245 2.2781345 3.4820693 -2.4346305 -2602.3057 0 1252800 -2602.3057 -2602.3057 2.8055156 2.1958671 2.0789607 4.1417192 -2602.3057 0 1252900 -2602.3057 -2602.3057 -0.0031695021 -0.0033383935 0.0035627042 -0.0097328171 -2602.3057 0 1253000 -2602.3057 -2602.3057 0.0028188954 0.0036915869 0.0029722894 0.0017928098 -2602.3057 0 1253100 -2602.3057 -2602.3057 -2.9599898e-05 -1.2974706e-05 -6.9084757e-05 -6.7402317e-06 -2602.3057 0 1253153 -2602.3057 -2602.3057 -5.2910142e-08 -2.9535485e-08 -3.8325315e-08 -9.0869625e-08 -2602.3057 0 Loop time of 3.50566 on 1 procs for 813 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 = -2602.21650063 -2602.30570911 -2602.30570911 Force two-norm initial, final = 18.3325 1.00683e-10 Force max component initial, final = 16.9117 6.07485e-11 Final line search alpha, max atom move = 1 6.07485e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4188 | 2.4188 | 2.4188 | 0.0 | 69.00 Neigh | 0.5066 | 0.5066 | 0.5066 | 0.0 | 14.45 Comm | 0.19275 | 0.19275 | 0.19275 | 0.0 | 5.50 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.03 Other | | 0.3861 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 188 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 : 1253153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253153 -2603.2397 -2603.2397 -7037.4433 3855.7341 -4307.7009 -20660.363 -2603.2397 0 1253200 -2603.2953 -2603.2953 215.71618 31.054207 222.00881 394.08554 -2603.2953 0 1253300 -2603.298 -2603.298 82.087544 208.88256 81.667451 -44.287383 -2603.298 0 1253400 -2603.298 -2603.298 -44.714131 48.866724 -86.436312 -96.572804 -2603.298 0 1253500 -2603.2981 -2603.2981 -6.5667973 -2.1688835 -8.4533466 -9.0781618 -2603.2981 0 1253600 -2603.2981 -2603.2981 -0.077228056 -0.12810745 0.65642063 -0.75999735 -2603.2981 0 1253700 -2603.2981 -2603.2981 0.083852906 -0.11202427 0.13030512 0.23327786 -2603.2981 0 1253800 -2603.2981 -2603.2981 -0.0079129179 -0.073026785 0.026645826 0.022642206 -2603.2981 0 1253900 -2603.2981 -2603.2981 4.0345805e-05 -0.0014498855 0.0029596502 -0.0013887273 -2603.2981 0 1254000 -2603.2981 -2603.2981 -1.6472885e-07 -2.8565698e-07 -1.5715987e-07 -5.1369705e-08 -2603.2981 0 1254023 -2603.2981 -2603.2981 1.1678006e-07 -3.4681107e-09 4.7242924e-07 -1.1862096e-07 -2603.2981 0 Loop time of 3.58314 on 1 procs for 870 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 = -2603.23965218 -2603.29805142 -2603.29805142 Force two-norm initial, final = 15.1121 3.28086e-10 Force max component initial, final = 13.8063 3.1565e-10 Final line search alpha, max atom move = 1 3.1565e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5892 | 2.5892 | 2.5892 | 0.0 | 72.26 Neigh | 0.42879 | 0.42879 | 0.42879 | 0.0 | 11.97 Comm | 0.18613 | 0.18613 | 0.18613 | 0.0 | 5.19 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.03 Other | | 0.3776 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 174 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 : 1254023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254023 -2603.8031 -2603.8031 -3718.4441 3702.2279 -3836.7596 -11020.8 -2603.8031 0 1254100 -2603.8197 -2603.8197 -20.307169 40.559219 -64.135721 -37.345005 -2603.8197 0 1254200 -2603.8199 -2603.8199 10.984044 2.7689913 17.419466 12.763674 -2603.8199 0 1254300 -2603.8199 -2603.8199 3.1472344 8.5621023 -4.349774 5.229375 -2603.8199 0 1254379 -2603.8199 -2603.8199 0.10676752 -0.2956632 -0.21345342 0.82941918 -2603.8199 0 Loop time of 1.67055 on 1 procs for 356 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 = -2603.80305166 -2603.81992021 -2603.81992021 Force two-norm initial, final = 8.58271 0.000889862 Force max component initial, final = 7.36272 0.000554137 Final line search alpha, max atom move = 1 0.000554137 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 62.53 Neigh | 0.38946 | 0.38946 | 0.38946 | 0.0 | 23.31 Comm | 0.05243 | 0.05243 | 0.05243 | 0.0 | 3.14 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.1834 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254379 -2603.6952 -2603.6952 917.76893 3247.0454 -2922.1556 2428.417 -2603.6952 0 1254400 -2603.696 -2603.696 -302.53544 -120.84212 -665.19748 -121.5667 -2603.696 0 1254500 -2603.6961 -2603.6961 16.257675 24.375725 3.4029187 20.994381 -2603.6961 0 1254600 -2603.6961 -2603.6961 -0.94251673 -3.3341673 -0.005759049 0.51237617 -2603.6961 0 1254700 -2603.6961 -2603.6961 -0.057868989 0.86912097 -0.51299904 -0.5297289 -2603.6961 0 1254735 -2603.6961 -2603.6961 -0.023261412 1.954805 -0.59251936 -1.4320699 -2603.6961 0 Loop time of 1.46987 on 1 procs for 356 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 = -2603.69520429 -2603.69610196 -2603.69610196 Force two-norm initial, final = 3.38741 0.00169667 Force max component initial, final = 2.16898 0.00130573 Final line search alpha, max atom move = 1 0.00130573 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 77.43 Neigh | 0.125 | 0.125 | 0.125 | 0.0 | 8.50 Comm | 0.062396 | 0.062396 | 0.062396 | 0.0 | 4.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.03 Other | | 0.1438 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254735 -2602.8684 -2602.8684 6092.0791 2220.2639 -1338.7652 17394.739 -2602.8684 0 1254800 -2602.9053 -2602.9053 -235.96734 -694.67537 1072.0237 -1085.2503 -2602.9053 0 1254900 -2602.906 -2602.906 14.708169 15.625373 18.730112 9.7690225 -2602.906 0 1255000 -2602.9061 -2602.9061 -2.6625236 -0.86532855 -6.0032672 -1.1189751 -2602.9061 0 1255100 -2602.9061 -2602.9061 -7.7597757 -7.5388261 -3.3981099 -12.342391 -2602.9061 0 1255200 -2602.9061 -2602.9061 -0.38282536 -0.57017666 -0.29460766 -0.28369175 -2602.9061 0 1255300 -2602.9061 -2602.9061 -0.16685941 -0.18999175 -0.060783324 -0.24980314 -2602.9061 0 1255400 -2602.9061 -2602.9061 -0.26118125 0.24800461 -0.58450091 -0.44704744 -2602.9061 0 1255500 -2602.9061 -2602.9061 -0.0056644481 0.012823722 0.022510524 -0.052327591 -2602.9061 0 1255600 -2602.9061 -2602.9061 -0.0089722411 -0.016533508 -0.027011716 0.0166285 -2602.9061 0 1255630 -2602.9061 -2602.9061 -0.00057708844 -0.0018809582 -0.0063799928 0.0065296856 -2602.9061 0 Loop time of 3.67026 on 1 procs for 895 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 = -2602.86837501 -2602.9060591 -2602.9060591 Force two-norm initial, final = 12.4541 9.60339e-06 Force max component initial, final = 11.6198 4.36166e-06 Final line search alpha, max atom move = 1 4.36166e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7228 | 2.7228 | 2.7228 | 0.0 | 74.19 Neigh | 0.43065 | 0.43065 | 0.43065 | 0.0 | 11.73 Comm | 0.18498 | 0.18498 | 0.18498 | 0.0 | 5.04 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.03 Other | | 0.3303 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255630 -2601.492 -2601.492 10537.667 1151.6768 101.43702 30359.888 -2601.492 0 1255700 -2601.5988 -2601.5988 -919.13225 -2206.7523 -1379.8304 829.18599 -2601.5988 0 1255800 -2601.6001 -2601.6001 -153.04753 -142.36864 -154.2904 -162.48356 -2601.6001 0 1255900 -2601.6001 -2601.6001 4.2427428 6.2573962 5.6220691 0.84876303 -2601.6001 0 1256000 -2601.6001 -2601.6001 -6.9605729 -9.0178512 -5.3731294 -6.4907382 -2601.6001 0 1256100 -2601.6001 -2601.6001 -0.029212576 0.19701514 -0.16430714 -0.12034573 -2601.6001 0 1256169 -2601.6001 -2601.6001 -0.019550374 -0.19570993 0.30322586 -0.16616706 -2601.6001 0 Loop time of 2.52842 on 1 procs for 539 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 = -2601.49200008 -2601.60008126 -2601.60008126 Force two-norm initial, final = 21.5203 0.000350734 Force max component initial, final = 20.2848 0.000202668 Final line search alpha, max atom move = 1 0.000202668 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6936 | 1.6936 | 1.6936 | 0.0 | 66.98 Neigh | 0.50323 | 0.50323 | 0.50323 | 0.0 | 19.90 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 4.00 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.2297 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 216 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 : 1256169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256169 -2599.8457 -2599.8457 12883.934 -619.2938 998.47461 38272.621 -2599.8457 0 1256200 -2600.0016 -2600.0016 -481.96647 -1393.1511 248.82252 -301.57081 -2600.0016 0 1256300 -2600.0109 -2600.0109 -80.77232 -141.15652 -84.892262 -16.268176 -2600.0109 0 1256400 -2600.011 -2600.011 6.1800184 -239.31839 211.68223 46.176214 -2600.011 0 1256500 -2600.011 -2600.011 9.8334976 -7.1787591 23.435606 13.243646 -2600.011 0 1256600 -2600.011 -2600.011 4.4347607 1.7484244 3.8108925 7.7449652 -2600.011 0 1256700 -2600.011 -2600.011 -0.32738064 -0.82476418 1.0923453 -1.249723 -2600.011 0 1256800 -2600.011 -2600.011 -0.5634584 -0.00056708764 -0.75527003 -0.93453807 -2600.011 0 1256900 -2600.011 -2600.011 -0.79746459 -0.41931811 -1.273887 -0.69918872 -2600.011 0 1257000 -2600.011 -2600.011 0.00060316824 0.00022044191 0.0073414035 -0.0057523407 -2600.011 0 1257040 -2600.011 -2600.011 0.0005789121 0.00088235261 0.0016903109 -0.00083592721 -2600.011 0 Loop time of 3.62837 on 1 procs for 871 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 = -2599.8457069 -2600.0110136 -2600.0110136 Force two-norm initial, final = 27.1157 1.73484e-06 Force max component initial, final = 25.5809 1.13022e-06 Final line search alpha, max atom move = 1 1.13022e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6816 | 2.6816 | 2.6816 | 0.0 | 73.91 Neigh | 0.41942 | 0.41942 | 0.41942 | 0.0 | 11.56 Comm | 0.13128 | 0.13128 | 0.13128 | 0.0 | 3.62 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.37 Other | | 0.3825 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 174 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 : 1257040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257040 -2598.1576 -2598.1576 14005.816 -1260.5395 1544.8824 41733.106 -2598.1576 0 1257100 -2598.3411 -2598.3411 -763.49852 -1475.6312 409.43815 -1224.3025 -2598.3411 0 1257200 -2598.3464 -2598.3464 -101.5748 -320.01652 -0.81877588 16.110911 -2598.3464 0 1257300 -2598.3464 -2598.3464 7.0947093 -1.8943839 25.080628 -1.9021163 -2598.3464 0 1257400 -2598.3464 -2598.3464 -12.593448 -6.247292 -9.2224603 -22.310591 -2598.3464 0 1257500 -2598.3464 -2598.3464 1.399342 7.4454469 -0.5034311 -2.7439897 -2598.3464 0 1257600 -2598.3464 -2598.3464 0.18448674 0.28838671 0.0048568934 0.2602166 -2598.3464 0 1257638 -2598.3464 -2598.3464 -0.0011989658 -0.020120226 -0.0068311636 0.023354492 -2598.3464 0 Loop time of 2.73248 on 1 procs for 598 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 = -2598.15763846 -2598.34643949 -2598.34643949 Force two-norm initial, final = 29.5356 3.36153e-05 Force max component initial, final = 27.9061 1.56157e-05 Final line search alpha, max atom move = 1 1.56157e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7613 | 1.7613 | 1.7613 | 0.0 | 64.46 Neigh | 0.62811 | 0.62811 | 0.62811 | 0.0 | 22.99 Comm | 0.14129 | 0.14129 | 0.14129 | 0.0 | 5.17 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.03 Other | | 0.2008 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 234 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 : 1257638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257638 -2596.5691 -2596.5691 13489.063 -2121.6971 1715.2223 40873.665 -2596.5691 0 1257700 -2596.7448 -2596.7448 -207.88136 -274.88734 -156.70004 -192.05671 -2596.7448 0 1257800 -2596.7479 -2596.7479 -70.030391 198.08718 151.28957 -559.46792 -2596.7479 0 1257900 -2596.7479 -2596.7479 16.335928 152.61607 -42.778186 -60.830099 -2596.7479 0 1258000 -2596.748 -2596.748 6.0984388 10.086706 13.578869 -5.3702588 -2596.748 0 1258100 -2596.748 -2596.748 0.1507687 -1.8999014 -0.11443559 2.466643 -2596.748 0 1258200 -2596.748 -2596.748 2.8838139 -0.8545039 -0.67797436 10.18392 -2596.748 0 1258265 -2596.748 -2596.748 -0.39631404 0.49608298 -0.64109245 -1.0439326 -2596.748 0 Loop time of 3.01294 on 1 procs for 627 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 = -2596.56911299 -2596.74795542 -2596.74795542 Force two-norm initial, final = 28.936 0.00104858 Force max component initial, final = 27.3448 0.000698369 Final line search alpha, max atom move = 1 0.000698369 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9141 | 1.9141 | 1.9141 | 0.0 | 63.53 Neigh | 0.68853 | 0.68853 | 0.68853 | 0.0 | 22.85 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 3.95 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.03 Other | | 0.2904 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 285 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 : 1258265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258265 -2597.3859 -2597.3859 -4955.0721 -1078.715 1186.8519 -14973.353 -2597.3859 0 1258300 -2597.4131 -2597.4131 678.05604 663.45716 -1360.2616 2730.9726 -2597.4131 0 1258400 -2597.4143 -2597.4143 43.758492 98.647412 -17.779268 50.407332 -2597.4143 0 1258500 -2597.4145 -2597.4145 -17.656766 -17.416557 -24.325102 -11.228639 -2597.4145 0 1258600 -2597.4145 -2597.4145 0.060393233 -0.55830781 -0.67898183 1.4184693 -2597.4145 0 1258700 -2597.4145 -2597.4145 -0.79845265 -0.89771152 -1.0026385 -0.49500796 -2597.4145 0 1258752 -2597.4145 -2597.4145 -0.034087556 1.5082933 -1.0410762 -0.56947968 -2597.4145 0 Loop time of 2.18312 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 = -2597.38586727 -2597.41451767 -2597.41451767 Force two-norm initial, final = 10.6251 0.00132014 Force max component initial, final = 10.0222 0.00100935 Final line search alpha, max atom move = 1 0.00100935 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 68.91 Neigh | 0.37305 | 0.37305 | 0.37305 | 0.0 | 17.09 Comm | 0.09113 | 0.09113 | 0.09113 | 0.0 | 4.17 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.012854 | 0.012854 | 0.012854 | 0.0 | 0.59 Other | | 0.2015 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 156 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 : 1258752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258752 -2595.831 -2595.831 12261.653 -2660.6657 2099.6458 37345.98 -2595.831 0 1258800 -2595.9706 -2595.9706 -252.41615 -1191.6085 -655.18114 1089.5412 -2595.9706 0 1258900 -2595.9782 -2595.9782 -49.828764 -18.831738 74.794928 -205.44948 -2595.9782 0 1259000 -2595.9783 -2595.9783 27.620438 17.690123 -27.585943 92.757134 -2595.9783 0 1259100 -2595.9783 -2595.9783 0.50272501 0.8046934 0.056371662 0.64710997 -2595.9783 0 1259200 -2595.9783 -2595.9783 -0.94421833 -4.078967 -1.8839983 3.1303103 -2595.9783 0 1259300 -2595.9783 -2595.9783 0.58745769 0.88368625 0.0490868 0.82960002 -2595.9783 0 1259400 -2595.9783 -2595.9783 0.095052425 0.2075905 0.2301002 -0.15253343 -2595.9783 0 1259500 -2595.9783 -2595.9783 -0.0035400065 0.082570855 0.020193207 -0.11338408 -2595.9783 0 1259544 -2595.9783 -2595.9783 0.006049678 0.011057406 0.0067738108 0.00031781686 -2595.9783 0 Loop time of 3.10383 on 1 procs for 792 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 = -2595.8310376 -2595.9783003 -2595.9783003 Force two-norm initial, final = 26.4424 8.72549e-06 Force max component initial, final = 24.9918 7.40361e-06 Final line search alpha, max atom move = 1 7.40361e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1568 | 2.1568 | 2.1568 | 0.0 | 69.49 Neigh | 0.56549 | 0.56549 | 0.56549 | 0.0 | 18.22 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 3.60 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.03 Other | | 0.2687 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 231 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 : 1259544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259544 -2594.6052 -2594.6052 10632.098 -2747.0137 1963.3691 32679.938 -2594.6052 0 1259600 -2594.7167 -2594.7167 -228.46693 -52.334741 -435.18273 -197.88334 -2594.7167 0 1259700 -2594.7202 -2594.7202 -3.331316 432.64343 -484.88498 42.247601 -2594.7202 0 1259800 -2594.7204 -2594.7204 102.30977 -2.0245055 185.79765 123.15616 -2594.7204 0 1259900 -2594.7204 -2594.7204 5.5351481 2.9717607 5.6399894 7.9936942 -2594.7204 0 1260000 -2594.7204 -2594.7204 0.17396402 -0.10451145 0.92005815 -0.29365466 -2594.7204 0 1260100 -2594.7204 -2594.7204 -0.08314508 0.0061047057 0.10765521 -0.36319516 -2594.7204 0 1260200 -2594.7204 -2594.7204 0.042721793 0.13022958 -0.004947654 0.0028834559 -2594.7204 0 1260300 -2594.7204 -2594.7204 -8.6592448e-05 -0.0018009522 -0.0010502922 0.002591467 -2594.7204 0 1260371 -2594.7204 -2594.7204 -4.2375604e-07 -6.1565962e-07 -3.8629767e-07 -2.6931082e-07 -2594.7204 0 Loop time of 2.65952 on 1 procs for 827 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 = -2594.60520415 -2594.72042991 -2594.72042991 Force two-norm initial, final = 23.1771 8.46358e-10 Force max component initial, final = 21.8793 4.12384e-10 Final line search alpha, max atom move = 1 4.12384e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9077 | 1.9077 | 1.9077 | 0.0 | 71.73 Neigh | 0.38374 | 0.38374 | 0.38374 | 0.0 | 14.43 Comm | 0.096016 | 0.096016 | 0.096016 | 0.0 | 3.61 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.04 Other | | 0.2709 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 180 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 : 1260371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260371 -2593.58 -2593.58 9033.9159 -2586.375 1629.2831 28058.84 -2593.58 0 1260400 -2593.656 -2593.656 -546.30857 4636.7175 -7099.3416 823.69838 -2593.656 0 1260500 -2593.6634 -2593.6634 162.1803 161.09525 143.9204 181.52524 -2593.6634 0 1260600 -2593.6638 -2593.6638 46.906814 -9.9014914 99.823711 50.798222 -2593.6638 0 1260700 -2593.6638 -2593.6638 -36.794402 -19.170701 -68.680857 -22.531649 -2593.6638 0 1260800 -2593.6638 -2593.6638 -0.42257676 0.40054786 0.77261513 -2.4408933 -2593.6638 0 1260900 -2593.6638 -2593.6638 0.43807327 0.2128505 0.85092893 0.25044038 -2593.6638 0 1260910 -2593.6638 -2593.6638 0.060843651 0.16189342 -0.13650656 0.15714409 -2593.6638 0 Loop time of 1.32185 on 1 procs for 539 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 = -2593.580018 -2593.66376749 -2593.66376749 Force two-norm initial, final = 19.8755 0.000181269 Force max component initial, final = 18.7932 0.000108477 Final line search alpha, max atom move = 1 0.000108477 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95789 | 0.95789 | 0.95789 | 0.0 | 72.47 Neigh | 0.19751 | 0.19751 | 0.19751 | 0.0 | 14.94 Comm | 0.052647 | 0.052647 | 0.052647 | 0.0 | 3.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.05 Other | | 0.1131 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 147 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 : 1260910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260910 -2592.7571 -2592.7571 7179.4129 -2196.6695 1275.53 22459.378 -2592.7571 0 1261000 -2592.8115 -2592.8115 331.84363 1445.9312 -369.37016 -81.030138 -2592.8115 0 1261100 -2592.812 -2592.812 31.739547 16.636613 42.788856 35.793172 -2592.812 0 1261200 -2592.812 -2592.812 -36.362394 -116.23445 -11.607329 18.7546 -2592.812 0 1261300 -2592.812 -2592.812 2.0077464 1.7550038 3.8562731 0.41196229 -2592.812 0 1261400 -2592.812 -2592.812 -0.10681374 -0.089586715 -0.12650222 -0.1043523 -2592.812 0 1261500 -2592.812 -2592.812 -5.1227425e-05 0.00025794715 -0.00057350011 0.00016187069 -2592.812 0 1261600 -2592.812 -2592.812 -1.0938748e-06 -1.2343679e-06 -1.8268785e-06 -2.2037795e-07 -2592.812 0 1261700 -2592.812 -2592.812 -9.8985827e-08 -4.9908476e-07 2.3449489e-07 -3.236761e-08 -2592.812 0 1261744 -2592.812 -2592.812 6.5701814e-08 5.3103574e-08 5.9283896e-08 8.4717973e-08 -2592.812 0 Loop time of 2.12503 on 1 procs for 834 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 = -2592.75706699 -2592.81202059 -2592.81202059 Force two-norm initial, final = 15.9212 9.71525e-11 Force max component initial, final = 15.0482 5.67625e-11 Final line search alpha, max atom move = 1 5.67625e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 70.30 Neigh | 0.29629 | 0.29629 | 0.29629 | 0.0 | 13.94 Comm | 0.14036 | 0.14036 | 0.14036 | 0.0 | 6.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.04 Other | | 0.1934 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 165 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 : 1261744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261744 -2592.1325 -2592.1325 5427.9151 -1718.41 936.19731 17065.958 -2592.1325 0 1261800 -2592.1635 -2592.1635 -97.9666 66.589756 -127.11052 -233.37903 -2592.1635 0 1261900 -2592.1646 -2592.1646 26.800221 31.873138 15.852557 32.674967 -2592.1646 0 1262000 -2592.1646 -2592.1646 -2.5648654 -2.2129508 -7.5473412 2.0656959 -2592.1646 0 1262100 -2592.1646 -2592.1646 -2.3281527 -1.4513323 -4.4526005 -1.0805253 -2592.1646 0 1262200 -2592.1646 -2592.1646 0.61900505 -1.0194277 1.395944 1.4804989 -2592.1646 0 1262300 -2592.1646 -2592.1646 0.7560412 0.58414565 0.78512131 0.89885663 -2592.1646 0 1262400 -2592.1646 -2592.1646 -0.09248677 0.092726055 -0.28430834 -0.085878027 -2592.1646 0 1262500 -2592.1646 -2592.1646 -0.0098993217 0.063345613 0.022254442 -0.11529802 -2592.1646 0 1262600 -2592.1646 -2592.1646 0.018609346 0.0081158932 0.037268067 0.010444079 -2592.1646 0 1262700 -2592.1646 -2592.1646 0.0012400103 0.0017053776 -0.00060785244 0.0026225058 -2592.1646 0 1262800 -2592.1646 -2592.1646 -1.3604979e-07 6.1756618e-07 -6.084581e-06 5.0588655e-06 -2592.1646 0 1262861 -2592.1646 -2592.1646 -3.7352179e-06 1.6635543e-06 -1.6737725e-06 -1.1195436e-05 -2592.1646 0 Loop time of 2.7628 on 1 procs for 1117 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 = -2592.13250585 -2592.1646206 -2592.1646206 Force two-norm initial, final = 12.0948 9.36865e-09 Force max component initial, final = 11.4379 7.50337e-09 Final line search alpha, max atom move = 1 7.50337e-09 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.168 | 2.168 | 2.168 | 0.0 | 78.47 Neigh | 0.15405 | 0.15405 | 0.15405 | 0.0 | 5.58 Comm | 0.15787 | 0.15787 | 0.15787 | 0.0 | 5.71 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.05 Other | | 0.2812 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 123 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262861 -2591.7029 -2591.7029 3622.2519 -1448.9084 635.96227 11679.702 -2591.7029 0 1262900 -2591.7174 -2591.7174 -74.006718 -943.73761 375.05311 346.66435 -2591.7174 0 1263000 -2591.7182 -2591.7182 -16.814849 -18.978552 -22.545413 -8.9205833 -2591.7182 0 1263100 -2591.7182 -2591.7182 -9.4629061 -16.034693 -5.6962708 -6.6577544 -2591.7182 0 1263200 -2591.7182 -2591.7182 2.7256852 4.9201364 2.2266953 1.0302238 -2591.7182 0 1263300 -2591.7182 -2591.7182 0.24686611 -0.012765268 -0.12517252 0.87853613 -2591.7182 0 1263400 -2591.7182 -2591.7182 0.020594373 0.083070722 -0.053609254 0.032321652 -2591.7182 0 1263500 -2591.7182 -2591.7182 0.00056117736 -0.0038138436 0.0012163668 0.0042810089 -2591.7182 0 1263600 -2591.7182 -2591.7182 0.00029918797 0.00022070023 0.00033372576 0.00034313793 -2591.7182 0 1263700 -2591.7182 -2591.7182 -8.5213977e-08 -6.7175575e-08 -1.0314379e-07 -8.5322561e-08 -2591.7182 0 1263701 -2591.7182 -2591.7182 8.874079e-08 7.8037756e-08 2.1963098e-08 1.6622151e-07 -2591.7182 0 Loop time of 2.27941 on 1 procs for 840 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 = -2591.7028969 -2591.71820815 -2591.71820815 Force two-norm initial, final = 8.29642 1.60041e-10 Force max component initial, final = 7.82975 1.1143e-10 Final line search alpha, max atom move = 1 1.1143e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 71.48 Neigh | 0.28971 | 0.28971 | 0.28971 | 0.0 | 12.71 Comm | 0.086578 | 0.086578 | 0.086578 | 0.0 | 3.80 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.04 Other | | 0.2728 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 120 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 : 1263701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263701 -2591.4642 -2591.4642 2215.3898 -477.94447 432.40004 6691.7138 -2591.4642 0 1263800 -2591.4691 -2591.4691 -10.170791 -11.032992 -9.1716208 -10.307762 -2591.4691 0 1263900 -2591.4691 -2591.4691 9.2539282 1.5505038 24.596444 1.614837 -2591.4691 0 1264000 -2591.4691 -2591.4691 -1.0246251 -0.91282792 -1.1512879 -1.0097594 -2591.4691 0 1264100 -2591.4691 -2591.4691 1.2080748 1.4137717 1.0578053 1.1526475 -2591.4691 0 1264200 -2591.4691 -2591.4691 -0.0052905166 -0.028760871 0.0094028063 0.0034865147 -2591.4691 0 1264300 -2591.4691 -2591.4691 -0.035161697 0.0086501303 -0.038309008 -0.075826215 -2591.4691 0 1264400 -2591.4691 -2591.4691 -0.0011006388 0.0072302672 -0.0014160498 -0.009116134 -2591.4691 0 1264500 -2591.4691 -2591.4691 1.3295868e-08 4.5249323e-08 5.1315363e-08 -5.6677081e-08 -2591.4691 0 1264541 -2591.4691 -2591.4691 2.2477466e-07 1.3759694e-07 1.1463008e-07 4.2209695e-07 -2591.4691 0 Loop time of 2.68009 on 1 procs for 840 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 = -2591.46418706 -2591.46911585 -2591.46911585 Force two-norm initial, final = 4.72208 3.28217e-10 Force max component initial, final = 4.48664 2.83008e-10 Final line search alpha, max atom move = 1 2.83008e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2085 | 2.2085 | 2.2085 | 0.0 | 82.40 Neigh | 0.13117 | 0.13117 | 0.13117 | 0.0 | 4.89 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 4.43 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.03 Other | | 0.2206 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264541 -2591.4142 -2591.4142 387.21768 -183.06201 54.322543 1290.3925 -2591.4142 0 1264600 -2591.4144 -2591.4144 -16.437892 159.33614 -127.93521 -80.714602 -2591.4144 0 1264700 -2591.4144 -2591.4144 -3.3032599 0.085952669 -5.0637535 -4.931979 -2591.4144 0 1264800 -2591.4144 -2591.4144 0.57506105 -1.3548228 2.1174411 0.96256488 -2591.4144 0 1264815 -2591.4144 -2591.4144 -0.55406685 -0.47329793 -0.9227012 -0.26620141 -2591.4144 0 Loop time of 0.9825 on 1 procs for 274 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 = -2591.41419474 -2591.41441578 -2591.41441578 Force two-norm initial, final = 0.926251 0.00111819 Force max component initial, final = 0.865262 0.00061872 Final line search alpha, max atom move = 1 0.00061872 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63891 | 0.63891 | 0.63891 | 0.0 | 65.03 Neigh | 0.16462 | 0.16462 | 0.16462 | 0.0 | 16.76 Comm | 0.07614 | 0.07614 | 0.07614 | 0.0 | 7.75 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Other | | 0.1025 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264815 -2591.5533 -2591.5533 -1023.4084 505.59566 -129.48522 -3446.3358 -2591.5533 0 1264900 -2591.5547 -2591.5547 -12.815944 -2.2085803 24.927241 -61.166493 -2591.5547 0 1265000 -2591.5547 -2591.5547 2.0882443 2.3257587 2.2382437 1.7007304 -2591.5547 0 1265100 -2591.5547 -2591.5547 -0.57144717 0.40023958 -1.2088396 -0.90574146 -2591.5547 0 1265137 -2591.5547 -2591.5547 0.40248642 0.63856355 0.47129311 0.097602587 -2591.5547 0 Loop time of 0.716408 on 1 procs for 322 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 = -2591.55329828 -2591.55472328 -2591.55472328 Force two-norm initial, final = 2.45496 0.000761591 Force max component initial, final = 2.31095 0.000428168 Final line search alpha, max atom move = 1 0.000428168 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45623 | 0.45623 | 0.45623 | 0.0 | 63.68 Neigh | 0.16789 | 0.16789 | 0.16789 | 0.0 | 23.43 Comm | 0.024864 | 0.024864 | 0.024864 | 0.0 | 3.47 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.05 Other | | 0.06699 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265137 -2591.8816 -2591.8816 -2611.8283 957.92331 -459.75907 -8333.6493 -2591.8816 0 1265200 -2591.8897 -2591.8897 -195.07063 -554.15553 -124.56716 93.510803 -2591.8897 0 1265300 -2591.8899 -2591.8899 4.8038032 5.405666 8.1572533 0.84849036 -2591.8899 0 1265400 -2591.8899 -2591.8899 4.6530701 15.759532 -8.2673401 6.4670179 -2591.8899 0 1265500 -2591.8899 -2591.8899 -0.30221766 -1.6506646 -1.8668551 2.6108667 -2591.8899 0 1265600 -2591.8899 -2591.8899 0.26050562 3.0799414 -2.6481789 0.34975434 -2591.8899 0 1265700 -2591.8899 -2591.8899 0.040296225 0.10824616 -0.0017346806 0.014377199 -2591.8899 0 1265800 -2591.8899 -2591.8899 -0.031179559 -0.034539994 -0.020066638 -0.038932044 -2591.8899 0 1265832 -2591.8899 -2591.8899 0.015360232 0.00058596501 0.0324793 0.013015432 -2591.8899 0 Loop time of 2.01792 on 1 procs for 695 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 = -2591.88156686 -2591.88988617 -2591.88988617 Force two-norm initial, final = 5.91024 2.63534e-05 Force max component initial, final = 5.5879 2.17757e-05 Final line search alpha, max atom move = 1 2.17757e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 72.27 Neigh | 0.30524 | 0.30524 | 0.30524 | 0.0 | 15.13 Comm | 0.081746 | 0.081746 | 0.081746 | 0.0 | 4.05 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.04 Other | | 0.1716 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 152 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 : 1265832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265832 -2592.402 -2592.402 -4107.4756 1375.4706 -683.5846 -13014.313 -2592.402 0 1265900 -2592.4221 -2592.4221 58.29691 -40.718226 341.19553 -125.58657 -2592.4221 0 1266000 -2592.4227 -2592.4227 15.774292 -0.20323584 31.92487 15.601241 -2592.4227 0 1266100 -2592.4227 -2592.4227 -7.5585154 -13.850175 -7.7632939 -1.0620768 -2592.4227 0 1266200 -2592.4227 -2592.4227 1.8703091 3.1478422 2.1940513 0.26903396 -2592.4227 0 1266290 -2592.4227 -2592.4227 -0.43147548 -1.1726756 -0.34782563 0.22607477 -2592.4227 0 Loop time of 1.46678 on 1 procs for 458 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 = -2592.40198327 -2592.42269151 -2592.42269151 Force two-norm initial, final = 9.22219 0.000973022 Force max component initial, final = 8.72534 0.000786047 Final line search alpha, max atom move = 1 0.000786047 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99737 | 0.99737 | 0.99737 | 0.0 | 68.00 Neigh | 0.24716 | 0.24716 | 0.24716 | 0.0 | 16.85 Comm | 0.066901 | 0.066901 | 0.066901 | 0.0 | 4.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.04 Other | | 0.1547 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62612 ave 62612 max 62612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62612 Ave neighs/atom = 539.759 Neighbor list builds = 168 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 : 1266290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266290 -2593.119 -2593.119 -5635.84 1635.8138 -987.3202 -17556.014 -2593.119 0 1266300 -2593.1481 -2593.1481 -6639.3977 -14721.742 -4909.0677 -287.38325 -2593.1481 0 1266400 -2593.1574 -2593.1574 0.77986981 66.379468 -48.4284 -15.611459 -2593.1574 0 1266500 -2593.1575 -2593.1575 53.823049 5.8941326 215.49879 -59.923777 -2593.1575 0 1266600 -2593.1575 -2593.1575 17.949879 30.917423 4.9465839 17.985629 -2593.1575 0 1266700 -2593.1575 -2593.1575 0.791495 0.89813367 0.84517518 0.63117616 -2593.1575 0 1266800 -2593.1575 -2593.1575 -0.15915642 -0.083386199 -0.20686175 -0.18722132 -2593.1575 0 1266900 -2593.1575 -2593.1575 -0.070811709 -0.06205 -0.08881912 -0.061566008 -2593.1575 0 1267000 -2593.1575 -2593.1575 -0.00010335935 -3.8918233e-05 1.9124745e-05 -0.00029028456 -2593.1575 0 1267067 -2593.1575 -2593.1575 -7.8010149e-06 -5.1082221e-06 -9.4498858e-06 -8.8449367e-06 -2593.1575 0 Loop time of 2.26583 on 1 procs for 777 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 = -2593.11902811 -2593.15751591 -2593.15751591 Force two-norm initial, final = 12.4324 9.43219e-09 Force max component initial, final = 11.7681 6.33292e-09 Final line search alpha, max atom move = 1 6.33292e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5929 | 1.5929 | 1.5929 | 0.0 | 70.30 Neigh | 0.43821 | 0.43821 | 0.43821 | 0.0 | 19.34 Comm | 0.057482 | 0.057482 | 0.057482 | 0.0 | 2.54 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.04 Other | | 0.1762 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 202 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 : 1267067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267067 -2594.0366 -2594.0366 -7120.7652 1987.3836 -1334.2647 -22015.414 -2594.0366 0 1267100 -2594.0934 -2594.0934 -483.65703 -781.50199 -1364.3952 694.92609 -2594.0934 0 1267200 -2594.0978 -2594.0978 110.10095 201.66284 18.760287 109.87973 -2594.0978 0 1267300 -2594.0979 -2594.0979 -6.708352 0.65883343 -6.7068719 -14.077018 -2594.0979 0 1267400 -2594.0979 -2594.0979 1.4794635 4.8922744 -7.9157544 7.4618705 -2594.0979 0 1267500 -2594.0979 -2594.0979 -0.6874883 -0.60964111 -0.52698338 -0.9258404 -2594.0979 0 1267600 -2594.0979 -2594.0979 0.06068733 -0.021312622 0.14283685 0.060537763 -2594.0979 0 1267700 -2594.0979 -2594.0979 0.021438794 0.020083719 0.037157885 0.0070747786 -2594.0979 0 1267800 -2594.0979 -2594.0979 -1.0621146e-06 -0.00014032062 0.00017863501 -4.1500736e-05 -2594.0979 0 1267853 -2594.0979 -2594.0979 2.0567047e-07 3.0588749e-07 -6.6435636e-09 3.1776748e-07 -2594.0979 0 Loop time of 2.60594 on 1 procs for 786 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 = -2594.03656728 -2594.09791822 -2594.09791822 Force two-norm initial, final = 15.5876 3.1778e-10 Force max component initial, final = 14.7534 2.1295e-10 Final line search alpha, max atom move = 1 2.1295e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 64.59 Neigh | 0.50732 | 0.50732 | 0.50732 | 0.0 | 19.47 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 4.82 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.03 Other | | 0.2889 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 208 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 : 1267853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267853 -2595.1549 -2595.1549 -8500.0614 2110.6634 -1521.7179 -26089.13 -2595.1549 0 1267900 -2595.2387 -2595.2387 446.02649 1801.5079 -697.00695 233.57853 -2595.2387 0 1268000 -2595.2429 -2595.2429 -21.175977 -192.58262 138.75779 -9.7031064 -2595.2429 0 1268100 -2595.243 -2595.243 -90.963618 -68.924511 -86.062011 -117.90433 -2595.243 0 1268200 -2595.243 -2595.243 -0.33324312 -3.059878 -0.28573297 2.3458817 -2595.243 0 1268300 -2595.243 -2595.243 -1.9263067 -0.83077396 -4.430194 -0.51795201 -2595.243 0 1268400 -2595.243 -2595.243 -0.96814175 -0.21452668 -1.859881 -0.83001759 -2595.243 0 1268500 -2595.243 -2595.243 -1.0799947 -1.9978185 0.081461216 -1.3236269 -2595.243 0 1268600 -2595.243 -2595.243 -0.14795603 0.088393562 0.57765821 -1.1099199 -2595.243 0 1268700 -2595.243 -2595.243 -0.050264239 0.13322113 -0.28416788 0.00015403419 -2595.243 0 1268800 -2595.243 -2595.243 -0.082657248 -0.73321313 0.20231605 0.28292534 -2595.243 0 1268900 -2595.243 -2595.243 -0.035598623 0.2246527 -0.17089395 -0.16055463 -2595.243 0 1269000 -2595.243 -2595.243 0.0054170902 0.0037377365 0.0051476691 0.0073658651 -2595.243 0 1269078 -2595.243 -2595.243 0.00043994216 -0.00032587947 0.00035494558 0.0012907604 -2595.243 0 Loop time of 2.44819 on 1 procs for 1225 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 = -2595.15489266 -2595.2430044 -2595.2430044 Force two-norm initial, final = 18.4631 1.0814e-06 Force max component initial, final = 17.4777 8.64722e-07 Final line search alpha, max atom move = 1 8.64722e-07 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8501 | 1.8501 | 1.8501 | 0.0 | 75.57 Neigh | 0.27565 | 0.27565 | 0.27565 | 0.0 | 11.26 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 4.92 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.06 Other | | 0.2004 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 222 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 : 1269078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269078 -2596.4651 -2596.4651 -9612.4239 2257.2642 -1719.9068 -29374.629 -2596.4651 0 1269100 -2596.5655 -2596.5655 6964.9608 9834.5102 6141.2769 4919.0954 -2596.5655 0 1269200 -2596.58 -2596.58 -40.93645 -74.405683 -3.2602513 -45.143416 -2596.58 0 1269300 -2596.5802 -2596.5802 -5.0806827 -9.9466407 10.04089 -15.336298 -2596.5802 0 1269400 -2596.5802 -2596.5802 37.521031 80.554067 45.71795 -13.708925 -2596.5802 0 1269500 -2596.5802 -2596.5802 8.1638202 9.4072769 2.4294598 12.654724 -2596.5802 0 1269600 -2596.5802 -2596.5802 0.57496668 0.46348117 0.31355004 0.94786883 -2596.5802 0 1269662 -2596.5802 -2596.5802 0.15605632 0.071119895 -0.013497571 0.41054662 -2596.5802 0 Loop time of 1.26302 on 1 procs for 584 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 = -2596.46513858 -2596.58018905 -2596.58018905 Force two-norm initial, final = 20.8073 0.00032861 Force max component initial, final = 19.6711 0.000274934 Final line search alpha, max atom move = 1 0.000274934 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86222 | 0.86222 | 0.86222 | 0.0 | 68.27 Neigh | 0.24316 | 0.24316 | 0.24316 | 0.0 | 19.25 Comm | 0.044558 | 0.044558 | 0.044558 | 0.0 | 3.53 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.1123 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 184 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 : 1269662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269662 -2597.9374 -2597.9374 -10641.001 2084.9023 -1768.4455 -32239.461 -2597.9374 0 1269700 -2598.0669 -2598.0669 115.87159 -1389.4733 1097.2234 639.86462 -2598.0669 0 1269800 -2598.0767 -2598.0767 201.63729 462.1876 50.967741 91.756519 -2598.0767 0 1269900 -2598.0769 -2598.0769 -7.2452445 -57.122068 64.335575 -28.94924 -2598.0769 0 1270000 -2598.0769 -2598.0769 -16.059527 -18.457803 -19.674093 -10.046685 -2598.0769 0 1270100 -2598.0769 -2598.0769 7.4320597 14.483962 17.337789 -9.5255716 -2598.0769 0 1270200 -2598.0769 -2598.0769 -0.096463609 0.21639331 -0.13646667 -0.36931747 -2598.0769 0 1270300 -2598.0769 -2598.0769 -0.053034029 -0.055517398 -0.0015500455 -0.10203464 -2598.0769 0 1270400 -2598.0769 -2598.0769 0.00023822355 0.00029837826 0.00019266571 0.00022362667 -2598.0769 0 1270500 -2598.0769 -2598.0769 2.0715691e-06 4.3404537e-06 1.7942161e-06 8.0037516e-08 -2598.0769 0 1270534 -2598.0769 -2598.0769 8.5510802e-08 5.6316913e-07 -2.8350834e-07 -2.3128375e-08 -2598.0769 0 Loop time of 1.94528 on 1 procs for 872 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 = -2597.93737679 -2598.07693366 -2598.07693366 Force two-norm initial, final = 22.8097 4.29658e-10 Force max component initial, final = 21.5802 3.76757e-10 Final line search alpha, max atom move = 1 3.76757e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 74.13 Neigh | 0.26396 | 0.26396 | 0.26396 | 0.0 | 13.57 Comm | 0.082276 | 0.082276 | 0.082276 | 0.0 | 4.23 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.05 Other | | 0.1557 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 238 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 : 1270534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270534 -2599.5106 -2599.5106 -10814.816 1916.4539 -1667.0527 -32693.85 -2599.5106 0 1270600 -2599.657 -2599.657 -529.27668 -81.98292 -1080.7194 -425.12775 -2599.657 0 1270700 -2599.6608 -2599.6608 -216.20888 -199.50893 -174.42162 -274.69608 -2599.6608 0 1270800 -2599.6608 -2599.6608 -6.9467179 15.857353 8.0880083 -44.785515 -2599.6608 0 1270900 -2599.6608 -2599.6608 0.35530098 3.5193712 -3.2907701 0.83730185 -2599.6608 0 1271000 -2599.6608 -2599.6608 4.6182662 2.7117111 7.8221097 3.3209777 -2599.6608 0 1271035 -2599.6608 -2599.6608 -0.081549646 -0.026421332 -0.074952624 -0.14327498 -2599.6608 0 Loop time of 1.59931 on 1 procs for 501 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 = -2599.51056228 -2599.66084487 -2599.66084487 Force two-norm initial, final = 23.1765 0.00024655 Force max component initial, final = 21.8742 9.58652e-05 Final line search alpha, max atom move = 1 9.58652e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 65.80 Neigh | 0.33646 | 0.33646 | 0.33646 | 0.0 | 21.04 Comm | 0.058461 | 0.058461 | 0.058461 | 0.0 | 3.66 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.1513 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 180 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 : 1271035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271035 -2601.0666 -2601.0666 -10471.486 1279.0412 -1311.7158 -31381.784 -2601.0666 0 1271100 -2601.2029 -2601.2029 328.47742 151.48995 365.6005 468.34181 -2601.2029 0 1271200 -2601.2059 -2601.2059 213.98229 334.43037 255.58304 51.933463 -2601.2059 0 1271300 -2601.206 -2601.206 31.645038 16.66326 57.376723 20.895131 -2601.206 0 1271400 -2601.206 -2601.206 -2.3335901 -1.4760237 -2.4076523 -3.1170944 -2601.206 0 1271483 -2601.206 -2601.206 -0.35229981 -1.2723203 -0.57194013 0.78736096 -2601.206 0 Loop time of 1.65245 on 1 procs for 448 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 = -2601.06657022 -2601.20598873 -2601.20598873 Force two-norm initial, final = 22.2349 0.00135127 Force max component initial, final = 20.9865 0.00085038 Final line search alpha, max atom move = 1 0.00085038 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 62.75 Neigh | 0.43956 | 0.43956 | 0.43956 | 0.0 | 26.60 Comm | 0.044685 | 0.044685 | 0.044685 | 0.0 | 2.70 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.03 Other | | 0.1306 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 250 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 : 1271483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271483 -2602.4187 -2602.4187 -9237.7369 212.70886 -985.18033 -26940.739 -2602.4187 0 1271500 -2602.5044 -2602.5044 -563.06122 -511.71329 -334.26776 -843.20262 -2602.5044 0 1271600 -2602.5186 -2602.5186 -100.93181 188.58444 -118.19336 -373.18652 -2602.5186 0 1271700 -2602.5192 -2602.5192 2.9294125 5.0530612 -18.012146 21.747323 -2602.5192 0 1271800 -2602.5192 -2602.5192 10.159947 11.166109 -1.9889517 21.302683 -2602.5192 0 1271900 -2602.5192 -2602.5192 -11.987957 -12.397804 -5.8391275 -17.726941 -2602.5192 0 1272000 -2602.5192 -2602.5192 0.10812253 -0.043665985 0.092862218 0.27517134 -2602.5192 0 1272100 -2602.5192 -2602.5192 0.041010442 -0.087507482 0.22897092 -0.01843211 -2602.5192 0 1272200 -2602.5192 -2602.5192 0.00024603404 0.00024977547 0.00025419846 0.00023412818 -2602.5192 0 1272280 -2602.5192 -2602.5192 -1.976264e-07 -2.3699156e-07 -1.6406375e-07 -1.9182389e-07 -2602.5192 0 Loop time of 2.42602 on 1 procs for 797 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 = -2602.41871599 -2602.51921114 -2602.51921114 Force two-norm initial, final = 19.058 3.01992e-10 Force max component initial, final = 18.0087 1.58343e-10 Final line search alpha, max atom move = 1 1.58343e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.72 | 1.72 | 1.72 | 0.0 | 70.90 Neigh | 0.30865 | 0.30865 | 0.30865 | 0.0 | 12.72 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 4.47 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.01313 | 0.01313 | 0.01313 | 0.0 | 0.54 Other | | 0.2755 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 208 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 : 1272280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272280 -2603.3278 -2603.3278 -5958.6043 -599.54651 89.728794 -17365.995 -2603.3278 0 1272300 -2603.3655 -2603.3655 -1164.6697 -1248.0861 2110.802 -4356.725 -2603.3655 0 1272400 -2603.3695 -2603.3695 -8.6907614 -140.30111 103.08149 11.147333 -2603.3695 0 1272500 -2603.3696 -2603.3696 -15.092769 -11.681164 -29.478606 -4.1185358 -2603.3696 0 1272600 -2603.3696 -2603.3696 0.40676833 3.1694888 1.6686665 -3.6178502 -2603.3696 0 1272700 -2603.3696 -2603.3696 -0.30321063 -0.11406764 0.12288389 -0.91844816 -2603.3696 0 1272800 -2603.3696 -2603.3696 -0.00078045034 0.0021574828 -0.0087903108 0.004291477 -2603.3696 0 1272900 -2603.3696 -2603.3696 0.00041796404 0.00044749637 0.00046357868 0.00034281708 -2603.3696 0 1272949 -2603.3696 -2603.3696 -0.00038471838 -0.00041943155 -0.00039701017 -0.00033771342 -2603.3696 0 Loop time of 2.33664 on 1 procs for 669 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 = -2603.32776276 -2603.36960751 -2603.36960751 Force two-norm initial, final = 12.311 4.53597e-07 Force max component initial, final = 11.6042 2.8019e-07 Final line search alpha, max atom move = 1 2.8019e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 69.21 Neigh | 0.36162 | 0.36162 | 0.36162 | 0.0 | 15.48 Comm | 0.070151 | 0.070151 | 0.070151 | 0.0 | 3.00 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.04 Other | | 0.2865 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272949 -2603.5759 -2603.5759 -1576.5966 -1783.2149 1380.9036 -4327.4785 -2603.5759 0 1273000 -2603.5783 -2603.5783 18.46614 200.2775 -214.53509 69.656012 -2603.5783 0 1273100 -2603.5784 -2603.5784 -1.6514038 -1.6820929 -3.979923 0.70780454 -2603.5784 0 1273200 -2603.5784 -2603.5784 -5.0895812 -2.9804886 -5.1995187 -7.0887364 -2603.5784 0 1273300 -2603.5784 -2603.5784 -0.095381723 0.17200499 -0.60021174 0.14206158 -2603.5784 0 1273400 -2603.5784 -2603.5784 -0.0075646353 0.024842789 0.025082941 -0.072619637 -2603.5784 0 1273500 -2603.5784 -2603.5784 -4.9710862e-06 -1.892528e-05 2.2351376e-05 -1.8339355e-05 -2603.5784 0 1273600 -2603.5784 -2603.5784 -2.6803262e-05 -2.2824455e-05 -1.3203435e-05 -4.4381897e-05 -2603.5784 0 1273700 -2603.5784 -2603.5784 4.7855343e-07 7.3963099e-07 -3.1205555e-07 1.0080849e-06 -2603.5784 0 1273705 -2603.5784 -2603.5784 -9.5996276e-08 -1.2522063e-07 -1.4666264e-07 -1.6105557e-08 -2603.5784 0 Loop time of 2.1927 on 1 procs for 756 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 = -2603.57589616 -2603.57842636 -2603.57842636 Force two-norm initial, final = 3.41842 2.42298e-10 Force max component initial, final = 2.89105 9.79717e-11 Final line search alpha, max atom move = 1 9.79717e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6038 | 1.6038 | 1.6038 | 0.0 | 73.14 Neigh | 0.25639 | 0.25639 | 0.25639 | 0.0 | 11.69 Comm | 0.068489 | 0.068489 | 0.068489 | 0.0 | 3.12 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.2629 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273705 -2603.11 -2603.11 3178.1276 -3089.6119 2748.9463 9875.0484 -2603.11 0 1273800 -2603.1228 -2603.1228 -78.242265 146.66644 -336.04463 -45.348606 -2603.1228 0 1273900 -2603.1229 -2603.1229 -10.650415 -18.276696 -1.6417395 -12.03281 -2603.1229 0 1274000 -2603.1229 -2603.1229 -4.0538145 -0.088425705 -5.953983 -6.1190347 -2603.1229 0 1274100 -2603.1229 -2603.1229 0.11530133 0.22890849 0.0017125092 0.115283 -2603.1229 0 1274168 -2603.1229 -2603.1229 -0.016382095 0.042922741 -0.32395649 0.23188746 -2603.1229 0 Loop time of 1.23093 on 1 procs for 463 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 = -2603.10997751 -2603.1228562 -2603.1228562 Force two-norm initial, final = 7.53668 0.000273841 Force max component initial, final = 6.59683 0.000216422 Final line search alpha, max atom move = 1 0.000216422 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85598 | 0.85598 | 0.85598 | 0.0 | 69.54 Neigh | 0.21186 | 0.21186 | 0.21186 | 0.0 | 17.21 Comm | 0.048374 | 0.048374 | 0.048374 | 0.0 | 3.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0083604 | 0.0083604 | 0.0083604 | 0.0 | 0.68 Other | | 0.1062 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1274168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274168 -2602.0917 -2602.0917 7529.0884 -3539.0806 3904.4891 22221.857 -2602.0917 0 1274200 -2602.1482 -2602.1482 -261.53951 -474.6351 227.17338 -537.1568 -2602.1482 0 1274300 -2602.1515 -2602.1515 -102.23643 -224.8501 141.72015 -223.57934 -2602.1515 0 1274400 -2602.1516 -2602.1516 -181.16625 -71.050625 -238.63994 -233.80817 -2602.1516 0 1274500 -2602.1516 -2602.1516 2.6010557 3.1331509 10.868954 -6.1989376 -2602.1516 0 1274600 -2602.1516 -2602.1516 -2.5743088 2.0884019 -10.1663 0.35497171 -2602.1516 0 1274700 -2602.1516 -2602.1516 0.30140656 1.2672446 -0.23404155 -0.12898339 -2602.1516 0 1274800 -2602.1516 -2602.1516 0.27527201 0.50059033 -0.53274478 0.85797047 -2602.1516 0 1274900 -2602.1516 -2602.1516 -0.45385999 -0.75712724 -0.7284141 0.12396138 -2602.1516 0 1274950 -2602.1516 -2602.1516 -0.015481188 0.044709302 -0.24285938 0.15170652 -2602.1516 0 Loop time of 1.75123 on 1 procs for 782 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 = -2602.09165231 -2602.15161146 -2602.15161146 Force two-norm initial, final = 16.1366 0.000195404 Force max component initial, final = 14.8465 0.000162283 Final line search alpha, max atom move = 1 0.000162283 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.281 | 1.281 | 1.281 | 0.0 | 73.15 Neigh | 0.22815 | 0.22815 | 0.22815 | 0.0 | 13.03 Comm | 0.075588 | 0.075588 | 0.075588 | 0.0 | 4.32 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.05 Other | | 0.1653 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 144 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 : 1274950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274950 -2600.7836 -2600.7836 10243.566 -3839.3005 4319.1858 30250.812 -2600.7836 0 1275000 -2600.8836 -2600.8836 913.59962 701.45303 767.61477 1271.7311 -2600.8836 0 1275100 -2600.8878 -2600.8878 597.01449 785.59951 -184.00973 1189.4537 -2600.8878 0 1275200 -2600.8879 -2600.8879 1.2537334 -7.0280786 15.368902 -4.5796232 -2600.8879 0 1275300 -2600.8879 -2600.8879 5.2315564 17.702356 2.5894755 -4.5971624 -2600.8879 0 1275400 -2600.8879 -2600.8879 -1.3549654 -4.7724596 0.82010378 -0.1125404 -2600.8879 0 1275500 -2600.8879 -2600.8879 -0.44165679 -0.27065654 0.012457802 -1.0667716 -2600.8879 0 1275582 -2600.8879 -2600.8879 0.6953224 0.19692563 1.3069763 0.58206529 -2600.8879 0 Loop time of 1.29493 on 1 procs for 632 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 = -2600.78358008 -2600.88794452 -2600.88794452 Force two-norm initial, final = 21.7385 0.00102736 Force max component initial, final = 20.2159 0.000873656 Final line search alpha, max atom move = 1 0.000873656 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9549 | 0.9549 | 0.9549 | 0.0 | 73.74 Neigh | 0.1585 | 0.1585 | 0.1585 | 0.0 | 12.24 Comm | 0.063313 | 0.063313 | 0.063313 | 0.0 | 4.89 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.1174 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275582 -2599.4148 -2599.4148 10827.289 -4304.3444 4266.1036 32520.107 -2599.4148 0 1275600 -2599.5182 -2599.5182 987.7154 293.24778 1999.6083 670.29016 -2599.5182 0 1275700 -2599.5347 -2599.5347 -26.322389 69.35746 -102.12901 -46.195614 -2599.5347 0 1275800 -2599.5351 -2599.5351 -1.110527 -5.1397495 48.706184 -46.898015 -2599.5351 0 1275900 -2599.5351 -2599.5351 -0.65741863 1.3882671 -1.2051688 -2.1553542 -2599.5351 0 1276000 -2599.5351 -2599.5351 -0.44708077 0.27581337 -0.84124031 -0.77581538 -2599.5351 0 1276100 -2599.5351 -2599.5351 -0.16734131 -0.06806905 0.13905192 -0.5730068 -2599.5351 0 1276107 -2599.5351 -2599.5351 0.11440446 0.39792553 -0.076223215 0.021511048 -2599.5351 0 Loop time of 1.70807 on 1 procs for 525 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 = -2599.41481819 -2599.5351263 -2599.5351263 Force two-norm initial, final = 23.3758 0.000562015 Force max component initial, final = 21.7401 0.000266156 Final line search alpha, max atom move = 1 0.000266156 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 67.46 Neigh | 0.35089 | 0.35089 | 0.35089 | 0.0 | 20.54 Comm | 0.053858 | 0.053858 | 0.053858 | 0.0 | 3.15 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.03 Other | | 0.1503 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 170 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 : 1276107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276107 -2598.1207 -2598.1207 10889.649 -3670.0463 3933.2517 32405.74 -2598.1207 0 1276200 -2598.2353 -2598.2353 -641.12797 -842.94538 -176.59446 -903.84407 -2598.2353 0 1276300 -2598.2354 -2598.2354 -61.95953 25.859228 -62.696077 -149.04174 -2598.2354 0 1276400 -2598.2354 -2598.2354 21.384017 20.623729 0.59797111 42.930352 -2598.2354 0 1276500 -2598.2354 -2598.2354 -6.6310615 -4.2363252 -10.847168 -4.8096908 -2598.2354 0 1276600 -2598.2354 -2598.2354 0.49197531 7.3164977 0.77766983 -6.6182416 -2598.2354 0 1276700 -2598.2354 -2598.2354 0.029311544 0.07818168 0.064782378 -0.055029425 -2598.2354 0 1276800 -2598.2354 -2598.2354 0.00028333777 0.00032519854 0.00031939603 0.00020541874 -2598.2354 0 1276900 -2598.2354 -2598.2354 1.5854023e-07 4.2860882e-07 5.182654e-07 -4.7125353e-07 -2598.2354 0 1276913 -2598.2354 -2598.2354 -7.3520998e-08 -2.006715e-07 -3.1520689e-08 1.162919e-08 -2598.2354 0 Loop time of 1.86477 on 1 procs for 806 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 = -2598.12074356 -2598.23542508 -2598.23542508 Force two-norm initial, final = 23.1624 1.4815e-10 Force max component initial, final = 21.6719 1.34269e-10 Final line search alpha, max atom move = 1 1.34269e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.282 | 1.282 | 1.282 | 0.0 | 68.75 Neigh | 0.31746 | 0.31746 | 0.31746 | 0.0 | 17.02 Comm | 0.087161 | 0.087161 | 0.087161 | 0.0 | 4.67 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.05 Other | | 0.1771 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 196 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 : 1276913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276913 -2596.98 -2596.98 9584.2187 -3533.7281 3391.864 28894.52 -2596.98 0 1277000 -2597.0721 -2597.0721 -218.37229 -43.829339 -377.45186 -233.83566 -2597.0721 0 1277100 -2597.0726 -2597.0726 -11.368771 -54.204695 -12.496364 32.594747 -2597.0726 0 1277200 -2597.0726 -2597.0726 13.990807 22.599025 -95.885768 115.25916 -2597.0726 0 1277300 -2597.0726 -2597.0726 -6.1451999 4.056553 -4.300686 -18.191467 -2597.0726 0 1277400 -2597.0726 -2597.0726 0.59632247 0.26091103 0.96795454 0.56010184 -2597.0726 0 1277500 -2597.0726 -2597.0726 0.0087204129 -0.018478024 0.036209983 0.0084292792 -2597.0726 0 1277529 -2597.0726 -2597.0726 -0.016325281 0.011277616 -0.02793591 -0.032317548 -2597.0726 0 Loop time of 1.42969 on 1 procs for 616 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 = -2596.97997725 -2597.07259543 -2597.07259543 Force two-norm initial, final = 20.676 2.98452e-05 Force max component initial, final = 19.3313 2.16207e-05 Final line search alpha, max atom move = 1 2.16207e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 73.43 Neigh | 0.18337 | 0.18337 | 0.18337 | 0.0 | 12.83 Comm | 0.064569 | 0.064569 | 0.064569 | 0.0 | 4.52 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.05 Other | | 0.131 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 164 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 : 1277529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277529 -2596.0224 -2596.0224 8136.9084 -2972.5328 2769.3044 24613.954 -2596.0224 0 1277600 -2596.0887 -2596.0887 632.62568 781.62491 1264.4127 -148.16062 -2596.0887 0 1277700 -2596.0897 -2596.0897 3.2170321 68.183117 -69.182605 10.650584 -2596.0897 0 1277800 -2596.0897 -2596.0897 -98.117857 -96.78891 7.998013 -205.56268 -2596.0897 0 1277900 -2596.0897 -2596.0897 13.654351 -3.5258316 26.52645 17.962433 -2596.0897 0 1278000 -2596.0897 -2596.0897 5.2731112 -9.3065136 16.258026 8.8678209 -2596.0897 0 1278100 -2596.0897 -2596.0897 -0.073577094 0.18594945 -0.081881978 -0.32479875 -2596.0897 0 1278200 -2596.0897 -2596.0897 0.025026004 0.051247257 -0.094642256 0.11847301 -2596.0897 0 1278300 -2596.0897 -2596.0897 0.00085190546 0.0027365628 -0.00033579016 0.0001549437 -2596.0897 0 1278398 -2596.0897 -2596.0897 -9.8737195e-06 -3.6806204e-05 1.5914359e-05 -8.729313e-06 -2596.0897 0 Loop time of 2.49044 on 1 procs for 869 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 = -2596.02241521 -2596.08967954 -2596.08967954 Force two-norm initial, final = 17.5884 2.77486e-08 Force max component initial, final = 16.4733 2.46422e-08 Final line search alpha, max atom move = 1 2.46422e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6593 | 1.6593 | 1.6593 | 0.0 | 66.63 Neigh | 0.5308 | 0.5308 | 0.5308 | 0.0 | 21.31 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 4.45 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.04 Other | | 0.1884 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 260 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 : 1278398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278398 -2595.2633 -2595.2633 6472.8502 -2387.9916 2174.139 19632.403 -2595.2633 0 1278400 -2595.2666 -2595.2666 1022.9257 4080.9595 2860.3645 -3872.5469 -2595.2666 0 1278500 -2595.3063 -2595.3063 132.61222 130.27712 363.05481 -95.495276 -2595.3063 0 1278600 -2595.3065 -2595.3065 1.9006722 0.95955185 -7.6731904 12.415655 -2595.3065 0 1278700 -2595.3065 -2595.3065 -3.5318845 -0.41809419 -10.383776 0.20621615 -2595.3065 0 1278800 -2595.3065 -2595.3065 0.27849365 -0.40164019 1.6583361 -0.42121497 -2595.3065 0 1278900 -2595.3065 -2595.3065 0.34897063 0.88800606 0.047232469 0.11167335 -2595.3065 0 1278920 -2595.3065 -2595.3065 -0.1624541 -0.045341735 -0.40315905 -0.038861516 -2595.3065 0 Loop time of 1.2004 on 1 procs for 522 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 = -2595.26329831 -2595.30648184 -2595.30648184 Force two-norm initial, final = 14.0222 0.000276601 Force max component initial, final = 13.1434 0.000269968 Final line search alpha, max atom move = 1 0.000269968 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78898 | 0.78898 | 0.78898 | 0.0 | 65.73 Neigh | 0.2302 | 0.2302 | 0.2302 | 0.0 | 19.18 Comm | 0.071237 | 0.071237 | 0.071237 | 0.0 | 5.93 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.05 Other | | 0.1092 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 175 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 : 1278920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278920 -2594.7054 -2594.7054 4719.2849 -1825.6943 1558.7613 14424.788 -2594.7054 0 1279000 -2594.7287 -2594.7287 110.76203 103.52233 204.66766 24.096098 -2594.7287 0 1279100 -2594.729 -2594.729 36.912926 7.8040436 4.4085246 98.526209 -2594.729 0 1279200 -2594.729 -2594.729 2.4586546 -5.4795342 11.353019 1.5024791 -2594.729 0 1279300 -2594.729 -2594.729 -1.2427708 0.34375304 -5.0384176 0.96635211 -2594.729 0 1279400 -2594.729 -2594.729 -0.35061189 -0.045913163 -0.087847875 -0.91807463 -2594.729 0 1279500 -2594.729 -2594.729 0.016964978 0.23378571 0.050656336 -0.23354711 -2594.729 0 1279600 -2594.729 -2594.729 -0.077709845 -0.091259281 -0.11746975 -0.024400501 -2594.729 0 1279659 -2594.729 -2594.729 0.80802743 0.85745433 0.61914463 0.94748334 -2594.729 0 Loop time of 1.54529 on 1 procs for 739 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 = -2594.70537006 -2594.72902723 -2594.72902723 Force two-norm initial, final = 10.3015 0.000955359 Force max component initial, final = 9.65953 0.000634478 Final line search alpha, max atom move = 1 0.000634478 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 72.63 Neigh | 0.21583 | 0.21583 | 0.21583 | 0.0 | 13.97 Comm | 0.061336 | 0.061336 | 0.061336 | 0.0 | 3.97 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.06 Other | | 0.1447 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 146 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 : 1279659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279659 -2594.3516 -2594.3516 3021.7846 -1362.3909 994.18151 9433.5632 -2594.3516 0 1279700 -2594.3608 -2594.3608 -290.15597 -585.41659 636.63202 -921.68334 -2594.3608 0 1279800 -2594.3614 -2594.3614 -7.7200058 -2.3487177 -19.965857 -0.84544321 -2594.3614 0 1279900 -2594.3614 -2594.3614 -0.86834139 -0.17487826 -7.5345193 5.1043733 -2594.3614 0 1280000 -2594.3614 -2594.3614 -4.1236398 -2.5595567 -14.378286 4.5669234 -2594.3614 0 1280100 -2594.3614 -2594.3614 0.10787537 -3.1185647 2.7548715 0.6873193 -2594.3614 0 1280200 -2594.3614 -2594.3614 0.11728452 0.32205491 -0.01734266 0.047141304 -2594.3614 0 1280260 -2594.3614 -2594.3614 -0.19626255 -0.11974906 -0.19480942 -0.27422918 -2594.3614 0 Loop time of 1.55533 on 1 procs for 601 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 = -2594.35158996 -2594.36137545 -2594.36137545 Force two-norm initial, final = 6.73038 0.000264249 Force max component initial, final = 6.3184 0.000183672 Final line search alpha, max atom move = 1 0.000183672 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 76.89 Neigh | 0.15572 | 0.15572 | 0.15572 | 0.0 | 10.01 Comm | 0.056574 | 0.056574 | 0.056574 | 0.0 | 3.64 Output | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.08 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.04 Other | | 0.1454 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 99 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280260 -2594.1995 -2594.1995 1324.2637 -384.76375 353.09912 4004.4557 -2594.1995 0 1280300 -2594.2013 -2594.2013 -74.739446 42.68577 -262.20202 -4.7020884 -2594.2013 0 1280400 -2594.2014 -2594.2014 -11.877935 -16.960166 -4.1650497 -14.50859 -2594.2014 0 1280500 -2594.2014 -2594.2014 -1.9757358 -4.198453 -0.66449909 -1.0642553 -2594.2014 0 1280600 -2594.2014 -2594.2014 -0.81589773 -0.11039653 -1.6454952 -0.69180147 -2594.2014 0 1280700 -2594.2014 -2594.2014 -0.0056396296 0.031982046 -0.036683474 -0.012217461 -2594.2014 0 1280778 -2594.2014 -2594.2014 -0.00024893894 -0.0015210886 0.0027658354 -0.0019915636 -2594.2014 0 Loop time of 1.42191 on 1 procs for 518 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 = -2594.19953439 -2594.20140902 -2594.20140902 Force two-norm initial, final = 2.84358 2.61051e-06 Force max component initial, final = 2.68243 1.85283e-06 Final line search alpha, max atom move = 1 1.85283e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 75.59 Neigh | 0.12482 | 0.12482 | 0.12482 | 0.0 | 8.78 Comm | 0.064754 | 0.064754 | 0.064754 | 0.0 | 4.55 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.04 Other | | 0.1569 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 1280778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280778 -2594.2482 -2594.2482 -551.36504 82.913529 -360.74965 -1376.259 -2594.2482 0 1280800 -2594.2483 -2594.2483 38.815532 58.131163 1.6986029 56.616829 -2594.2483 0 1280900 -2594.2483 -2594.2483 8.2429591 -3.5299307 15.994279 12.264529 -2594.2483 0 1281000 -2594.2483 -2594.2483 2.5326461 3.4599007 2.6830725 1.454965 -2594.2483 0 1281100 -2594.2483 -2594.2483 1.0598657 1.3946177 0.66561303 1.1193662 -2594.2483 0 1281200 -2594.2483 -2594.2483 -0.0020117612 0.0084836054 -0.0076813625 -0.0068375265 -2594.2483 0 1281300 -2594.2483 -2594.2483 0.00063806985 0.004558333 0.0039257159 -0.0065698393 -2594.2483 0 1281400 -2594.2483 -2594.2483 -0.00032167894 -8.2276938e-05 -0.001064841 0.00018208115 -2594.2483 0 1281500 -2594.2483 -2594.2483 3.376893e-05 -5.3362083e-05 -4.4704518e-05 0.00019937339 -2594.2483 0 1281586 -2594.2483 -2594.2483 5.2363515e-07 4.0366448e-07 1.9952296e-07 9.6771802e-07 -2594.2483 0 Loop time of 2.96444 on 1 procs for 808 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 = -2594.24817554 -2594.24834953 -2594.24834953 Force two-norm initial, final = 0.987005 7.17472e-10 Force max component initial, final = 0.921957 6.48273e-10 Final line search alpha, max atom move = 1 6.48273e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.394 | 2.394 | 2.394 | 0.0 | 80.76 Neigh | 0.19736 | 0.19736 | 0.19736 | 0.0 | 6.66 Comm | 0.057389 | 0.057389 | 0.057389 | 0.0 | 1.94 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.03 Other | | 0.3144 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 82 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 : 1281586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281586 -2594.4987 -2594.4987 -1945.9949 895.75495 -670.78636 -6062.9533 -2594.4987 0 1281600 -2594.5023 -2594.5023 281.6742 782.81521 465.47705 -403.26965 -2594.5023 0 1281700 -2594.5031 -2594.5031 44.351399 98.607032 -49.435925 83.88309 -2594.5031 0 1281800 -2594.5032 -2594.5032 0.91526719 -1.6062072 -0.24636504 4.5983738 -2594.5032 0 1281900 -2594.5032 -2594.5032 0.048387114 -0.045342254 0.13399695 0.056506646 -2594.5032 0 1282000 -2594.5032 -2594.5032 0.55516345 0.58691611 0.49554829 0.58302594 -2594.5032 0 1282100 -2594.5032 -2594.5032 0.10090597 -0.072430262 -0.23435357 0.60950173 -2594.5032 0 1282200 -2594.5032 -2594.5032 -0.010413509 -0.018182383 -0.017338433 0.0042802906 -2594.5032 0 1282300 -2594.5032 -2594.5032 -0.0087250183 -0.0033709143 -0.014025938 -0.0087782028 -2594.5032 0 Loop time of 2.53565 on 1 procs for 714 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 = -2594.4987372 -2594.5031522 -2594.5031522 Force two-norm initial, final = 4.33771 1.4664e-05 Force max component initial, final = 4.06149 9.39507e-06 Final line search alpha, max atom move = 1 9.39507e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9851 | 1.9851 | 1.9851 | 0.0 | 78.29 Neigh | 0.17793 | 0.17793 | 0.17793 | 0.0 | 7.02 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 4.57 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.2556 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282300 -2594.9512 -2594.9512 -3636.1156 1425.0368 -1186.1895 -11147.194 -2594.9512 0 1282400 -2594.9658 -2594.9658 -88.03749 -92.324371 -181.04347 9.2553653 -2594.9658 0 1282500 -2594.9658 -2594.9658 25.923539 29.2404 10.036683 38.493533 -2594.9658 0 1282600 -2594.9658 -2594.9658 -1.6103793 -3.5540723 -6.9194777 5.6424122 -2594.9658 0 1282700 -2594.9658 -2594.9658 -1.036188 1.3514991 -3.6209675 -0.8390955 -2594.9658 0 1282800 -2594.9658 -2594.9658 -0.57680451 -0.72207969 -0.54130229 -0.46703156 -2594.9658 0 1282900 -2594.9658 -2594.9658 0.14994443 0.68609384 -0.014173795 -0.22208675 -2594.9658 0 1283000 -2594.9658 -2594.9658 -0.12813573 -0.17182447 -0.091302341 -0.12128038 -2594.9658 0 1283065 -2594.9658 -2594.9658 0.029885723 0.032921319 0.021007044 0.035728806 -2594.9658 0 Loop time of 3.01792 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 = -2594.951156 -2594.96581589 -2594.96581589 Force two-norm initial, final = 7.93654 3.58918e-05 Force max component initial, final = 7.46672 2.39324e-05 Final line search alpha, max atom move = 1 2.39324e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2009 | 2.2009 | 2.2009 | 0.0 | 72.93 Neigh | 0.43575 | 0.43575 | 0.43575 | 0.0 | 14.44 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 3.79 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.024958 | 0.024958 | 0.024958 | 0.0 | 0.83 Other | | 0.2417 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 172 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 : 1283065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283065 -2595.606 -2595.606 -5046.9057 1905.4393 -1648.751 -15397.405 -2595.606 0 1283100 -2595.6338 -2595.6338 -2067.5339 -2249.205 -418.24258 -3535.154 -2595.6338 0 1283200 -2595.6357 -2595.6357 16.849279 33.39066 48.797209 -31.640032 -2595.6357 0 1283300 -2595.6357 -2595.6357 -115.92498 -90.222562 -99.839865 -157.71252 -2595.6357 0 1283400 -2595.6357 -2595.6357 -6.2939983 4.3529427 -9.3164917 -13.918446 -2595.6357 0 1283500 -2595.6357 -2595.6357 -0.3630578 -0.2868014 -0.26807613 -0.53429587 -2595.6357 0 1283600 -2595.6357 -2595.6357 0.018977665 0.034208826 0.039038656 -0.016314488 -2595.6357 0 1283700 -2595.6357 -2595.6357 -0.0050014848 -0.0082385623 0.0046257758 -0.011391668 -2595.6357 0 1283800 -2595.6357 -2595.6357 -0.00010340889 -0.00030735241 -1.0070576e-05 7.196331e-06 -2595.6357 0 1283859 -2595.6357 -2595.6357 -3.4731443e-05 -2.2661013e-05 -8.9355344e-05 7.8220287e-06 -2595.6357 0 Loop time of 2.99532 on 1 procs for 794 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 = -2595.6059578 -2595.63572522 -2595.63572522 Force two-norm initial, final = 10.9888 6.23898e-08 Force max component initial, final = 10.312 5.98316e-08 Final line search alpha, max atom move = 1 5.98316e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2282 | 2.2282 | 2.2282 | 0.0 | 74.39 Neigh | 0.36598 | 0.36598 | 0.36598 | 0.0 | 12.22 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 4.43 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.03 Other | | 0.267 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 152 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 : 1283859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283859 -2596.4606 -2596.4606 -6527.5023 2224.0035 -2163.2246 -19643.286 -2596.4606 0 1283900 -2596.5077 -2596.5077 614.76294 133.4645 886.36897 824.45535 -2596.5077 0 1284000 -2596.5102 -2596.5102 106.67163 137.93349 94.084584 87.996814 -2596.5102 0 1284100 -2596.5102 -2596.5102 9.6907804 4.0163671 16.587996 8.4679779 -2596.5102 0 1284200 -2596.5102 -2596.5102 -16.373502 -6.8907917 -37.031046 -5.1986693 -2596.5102 0 1284300 -2596.5102 -2596.5102 41.938555 73.018591 17.818147 34.978929 -2596.5102 0 1284333 -2596.5102 -2596.5102 0.022160017 0.019145976 0.020688446 0.02664563 -2596.5102 0 Loop time of 2.14919 on 1 procs for 474 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 = -2596.46056356 -2596.51019895 -2596.51019895 Force two-norm initial, final = 14.0138 3.58413e-05 Force max component initial, final = 13.1527 1.78415e-05 Final line search alpha, max atom move = 1 1.78415e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3316 | 1.3316 | 1.3316 | 0.0 | 61.96 Neigh | 0.51846 | 0.51846 | 0.51846 | 0.0 | 24.12 Comm | 0.075634 | 0.075634 | 0.075634 | 0.0 | 3.52 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.03 Other | | 0.2227 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62683 ave 62683 max 62683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62683 Ave neighs/atom = 540.371 Neighbor list builds = 196 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 : 1284333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284333 -2597.5063 -2597.5063 -7614.399 2901.9455 -2488.7507 -23256.392 -2597.5063 0 1284400 -2597.5767 -2597.5767 -725.34561 -741.05068 -1029.0738 -405.91237 -2597.5767 0 1284500 -2597.5778 -2597.5778 -22.365582 -44.052371 10.546773 -33.591149 -2597.5778 0 1284600 -2597.5778 -2597.5778 -0.87587746 -0.82598896 -3.2605882 1.4589448 -2597.5778 0 1284700 -2597.5778 -2597.5778 -10.899656 53.179423 -32.202876 -53.675515 -2597.5778 0 1284800 -2597.5778 -2597.5778 -0.15414847 -1.6560416 0.66791837 0.52567779 -2597.5778 0 1284900 -2597.5778 -2597.5778 0.0012634441 -0.0045662907 -0.010660801 0.019017424 -2597.5778 0 1285000 -2597.5778 -2597.5778 6.836609e-06 8.4435042e-06 9.5809425e-06 2.4853804e-06 -2597.5778 0 1285100 -2597.5778 -2597.5778 7.8193087e-08 1.0462105e-07 1.2834752e-07 1.6106967e-09 -2597.5778 0 1285112 -2597.5778 -2597.5778 7.9304478e-08 1.6912425e-07 5.8842495e-08 9.9466854e-09 -2597.5778 0 Loop time of 3.04348 on 1 procs for 779 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 = -2597.506291 -2597.57776947 -2597.57776947 Force two-norm initial, final = 16.6214 1.49122e-10 Force max component initial, final = 15.5675 1.13165e-10 Final line search alpha, max atom move = 1 1.13165e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0951 | 2.0951 | 2.0951 | 0.0 | 68.84 Neigh | 0.48821 | 0.48821 | 0.48821 | 0.0 | 16.04 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 3.30 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.03 Other | | 0.3585 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 Neighbor list builds = 206 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 : 1285112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285112 -2598.7165 -2598.7165 -8698.7979 3172.0508 -2973.1345 -26295.31 -2598.7165 0 1285200 -2598.8086 -2598.8086 -1531.6014 -4017.01 -1728.693 1150.8989 -2598.8086 0 1285300 -2598.8094 -2598.8094 -84.60913 -174.8367 -93.079829 14.089136 -2598.8094 0 1285400 -2598.8094 -2598.8094 -0.88910107 -15.06913 18.194658 -5.792831 -2598.8094 0 1285500 -2598.8094 -2598.8094 7.73327 2.5498599 16.327046 4.3229041 -2598.8094 0 1285600 -2598.8094 -2598.8094 0.36400173 0.04945813 1.3814765 -0.33892941 -2598.8094 0 1285700 -2598.8094 -2598.8094 0.006119377 -0.031030711 0.012323226 0.037065616 -2598.8094 0 1285800 -2598.8094 -2598.8094 -0.00061887577 -0.00024531517 -0.00076162125 -0.00084969089 -2598.8094 0 1285900 -2598.8094 -2598.8094 1.5301578e-06 2.0986352e-06 1.7143387e-06 7.7749945e-07 -2598.8094 0 1285963 -2598.8094 -2598.8094 1.9210588e-08 4.8005608e-08 2.1932322e-08 -1.2306168e-08 -2598.8094 0 Loop time of 3.29512 on 1 procs for 851 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 = -2598.71652848 -2598.8094259 -2598.8094259 Force two-norm initial, final = 18.7994 6.15064e-11 Force max component initial, final = 17.596 3.2109e-11 Final line search alpha, max atom move = 1 3.2109e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4966 | 2.4966 | 2.4966 | 0.0 | 75.77 Neigh | 0.40968 | 0.40968 | 0.40968 | 0.0 | 12.43 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 4.02 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.03 Other | | 0.2549 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 190 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 : 1285963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285963 -2600.0398 -2600.0398 -9516.0409 3220.7628 -3512.0537 -28256.832 -2600.0398 0 1286000 -2600.1405 -2600.1405 475.01613 633.21959 788.57178 3.2570293 -2600.1405 0 1286100 -2600.1473 -2600.1473 -206.65438 62.357971 -258.03593 -424.28517 -2600.1473 0 1286200 -2600.1474 -2600.1474 -20.282814 -34.676253 -27.231044 1.0588544 -2600.1474 0 1286300 -2600.1474 -2600.1474 -3.1286122 -1.6713688 -1.0819019 -6.6325658 -2600.1474 0 1286400 -2600.1474 -2600.1474 1.6503478 1.7530721 1.8690335 1.3289378 -2600.1474 0 1286500 -2600.1474 -2600.1474 -0.017876619 -0.021626425 -0.040459496 0.0084560651 -2600.1474 0 1286600 -2600.1474 -2600.1474 0.0022922554 0.00056223009 0.0015572218 0.0047573143 -2600.1474 0 1286700 -2600.1474 -2600.1474 -0.00027975391 -0.00033054699 -0.00027994208 -0.00022877266 -2600.1474 0 1286755 -2600.1474 -2600.1474 3.0447503e-08 1.0838229e-07 2.1225535e-07 -2.2929513e-07 -2600.1474 0 Loop time of 3.19032 on 1 procs for 792 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 = -2600.03976006 -2600.14741538 -2600.14741538 Force two-norm initial, final = 20.2025 3.07383e-10 Force max component initial, final = 18.9015 1.53387e-10 Final line search alpha, max atom move = 1 1.53387e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2426 | 2.2426 | 2.2426 | 0.0 | 70.30 Neigh | 0.53479 | 0.53479 | 0.53479 | 0.0 | 16.76 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 3.88 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.03 Other | | 0.288 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62787 ave 62787 max 62787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62787 Ave neighs/atom = 541.267 Neighbor list builds = 196 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 : 1286755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286755 -2601.3778 -2601.3778 -9247.0105 3396.7225 -3658.049 -27479.705 -2601.3778 0 1286800 -2601.4777 -2601.4777 -1564.6065 -2948.8335 -274.50756 -1470.4785 -2601.4777 0 1286900 -2601.4826 -2601.4826 -35.089036 -60.779954 -80.092524 35.605368 -2601.4826 0 1287000 -2601.4827 -2601.4827 -10.067549 -13.499066 0.12772349 -16.831304 -2601.4827 0 1287100 -2601.4827 -2601.4827 0.62834851 0.18874316 1.730027 -0.033724655 -2601.4827 0 1287200 -2601.4827 -2601.4827 0.068083226 0.003577716 0.12767898 0.072992984 -2601.4827 0 1287300 -2601.4827 -2601.4827 0.00046418924 -0.005320805 -0.015113893 0.021827266 -2601.4827 0 1287400 -2601.4827 -2601.4827 -0.0020155844 -0.00088114487 -0.0029935655 -0.0021720428 -2601.4827 0 1287417 -2601.4827 -2601.4827 -0.0021411119 -0.0017647162 -0.0030837088 -0.0015749106 -2601.4827 0 Loop time of 2.66107 on 1 procs for 662 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 = -2601.37783285 -2601.48270901 -2601.48270901 Force two-norm initial, final = 19.7203 2.69161e-06 Force max component initial, final = 18.3744 2.06133e-06 Final line search alpha, max atom move = 1 2.06133e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.89 | 1.89 | 1.89 | 0.0 | 71.02 Neigh | 0.4025 | 0.4025 | 0.4025 | 0.0 | 15.13 Comm | 0.082698 | 0.082698 | 0.082698 | 0.0 | 3.11 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.03 Other | | 0.2848 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 196 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 : 1287417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287417 -2602.565 -2602.565 -8259.2636 3104.2342 -3730.4697 -24151.555 -2602.565 0 1287500 -2602.6442 -2602.6442 440.11991 879.13789 494.37033 -53.148483 -2602.6442 0 1287600 -2602.6449 -2602.6449 19.398739 108.78887 -37.122357 -13.4703 -2602.6449 0 1287700 -2602.6449 -2602.6449 -5.2268586 -1.0423576 4.0518608 -18.690079 -2602.6449 0 1287800 -2602.6449 -2602.6449 5.0713955 15.673249 -8.1956411 7.7365787 -2602.6449 0 1287900 -2602.6449 -2602.6449 -0.58691638 -0.35403103 -1.6200672 0.2133491 -2602.6449 0 1288000 -2602.6449 -2602.6449 -0.12385118 -0.10424337 -0.12958023 -0.13772995 -2602.6449 0 1288100 -2602.6449 -2602.6449 -0.36013568 -0.54677324 -0.23683012 -0.29680368 -2602.6449 0 1288200 -2602.6449 -2602.6449 0.11042247 0.055076393 0.13115044 0.14504057 -2602.6449 0 1288300 -2602.6449 -2602.6449 -0.0019114247 -0.0020335784 -0.0027402671 -0.00096042862 -2602.6449 0 1288400 -2602.6449 -2602.6449 -3.4009444e-06 2.5179942e-06 -8.4701165e-06 -4.2507109e-06 -2602.6449 0 1288405 -2602.6449 -2602.6449 2.556826e-06 9.8245879e-06 1.1743273e-05 -1.3897383e-05 -2602.6449 0 Loop time of 3.73147 on 1 procs for 988 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 = -2602.56496593 -2602.64487398 -2602.64487398 Force two-norm initial, final = 17.3775 1.54007e-08 Force max component initial, final = 16.143 9.2897e-09 Final line search alpha, max atom move = 1 9.2897e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.884 | 2.884 | 2.884 | 0.0 | 77.29 Neigh | 0.36273 | 0.36273 | 0.36273 | 0.0 | 9.72 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 4.05 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.03 Other | | 0.332 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288405 -2603.3781 -2603.3781 -5439.1228 2868.4934 -3237.1607 -15948.701 -2603.3781 0 1288500 -2603.4131 -2603.4131 -626.83552 -927.06333 -909.43946 -44.003755 -2603.4131 0 1288600 -2603.4134 -2603.4134 -3.6609574 26.99342 -26.790222 -11.18607 -2603.4134 0 1288700 -2603.4134 -2603.4134 2.3539329 2.4686405 0.82835165 3.7648066 -2603.4134 0 1288800 -2603.4134 -2603.4134 -0.08364466 -0.17195418 0.29150424 -0.37048404 -2603.4134 0 1288900 -2603.4134 -2603.4134 1.0833451 1.8345572 0.59193823 0.82354 -2603.4134 0 1289000 -2603.4134 -2603.4134 0.99222796 0.60011545 1.1876319 1.1889365 -2603.4134 0 1289043 -2603.4134 -2603.4134 -0.26284649 -0.60205797 -0.13763531 -0.048846196 -2603.4134 0 Loop time of 2.56485 on 1 procs for 638 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 = -2603.37813651 -2603.41343818 -2603.41343818 Force two-norm initial, final = 11.6622 0.000454324 Force max component initial, final = 10.6568 0.000402152 Final line search alpha, max atom move = 1 0.000402152 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9073 | 1.9073 | 1.9073 | 0.0 | 74.36 Neigh | 0.39284 | 0.39284 | 0.39284 | 0.0 | 15.32 Comm | 0.089512 | 0.089512 | 0.089512 | 0.0 | 3.49 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.03 Other | | 0.1742 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 180 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 : 1289043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289043 -2603.5815 -2603.5815 -1095.0521 2423.884 -2108.8908 -3600.1496 -2603.5815 0 1289100 -2603.5834 -2603.5834 188.22293 118.40532 216.7816 229.48189 -2603.5834 0 1289200 -2603.5834 -2603.5834 1.0936159 -7.6994954 -13.044225 24.024568 -2603.5834 0 1289300 -2603.5834 -2603.5834 -1.0149863 -0.63298192 -1.3117375 -1.1002394 -2603.5834 0 1289400 -2603.5834 -2603.5834 -0.32918954 -1.3957125 -1.8492263 2.2573702 -2603.5834 0 1289500 -2603.5834 -2603.5834 -0.68093646 -0.65699552 -0.54452283 -0.84129103 -2603.5834 0 1289600 -2603.5834 -2603.5834 -0.33946887 -0.5156397 0.22208183 -0.72484874 -2603.5834 0 1289700 -2603.5834 -2603.5834 -0.36119844 -0.61297229 -0.598647 0.12802397 -2603.5834 0 1289800 -2603.5834 -2603.5834 0.026858429 0.028332734 -0.0785239 0.13076645 -2603.5834 0 1289900 -2603.5834 -2603.5834 -0.014970757 -0.029070519 -0.010846436 -0.004995315 -2603.5834 0 1290000 -2603.5834 -2603.5834 0.00094776415 -0.00050058065 0.0094448722 -0.0061009991 -2603.5834 0 1290100 -2603.5834 -2603.5834 -2.6967977e-06 -9.2222566e-06 2.7648734e-05 -2.651687e-05 -2603.5834 0 1290164 -2603.5834 -2603.5834 -4.7440008e-06 -4.7660585e-06 -4.5883889e-06 -4.8775551e-06 -2603.5834 0 Loop time of 4.08676 on 1 procs for 1121 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 = -2603.58150657 -2603.58343827 -2603.58343827 Force two-norm initial, final = 3.34212 7.12217e-09 Force max component initial, final = 2.4051 3.25853e-09 Final line search alpha, max atom move = 1 3.25853e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1447 | 3.1447 | 3.1447 | 0.0 | 76.95 Neigh | 0.29365 | 0.29365 | 0.29365 | 0.0 | 7.19 Comm | 0.16775 | 0.16775 | 0.16775 | 0.0 | 4.10 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.4789 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290164 -2603.0599 -2603.0599 3872.3103 1409.6448 -820.18268 11027.469 -2603.0599 0 1290200 -2603.0741 -2603.0741 1020.6072 1280.7851 1517.1376 263.89902 -2603.0741 0 1290300 -2603.0752 -2603.0752 20.006154 -33.095806 94.375817 -1.2615502 -2603.0752 0 1290400 -2603.0752 -2603.0752 -7.5601787 -10.51564 -30.965109 18.800213 -2603.0752 0 1290500 -2603.0752 -2603.0752 -2.1145058 -2.4987503 -1.0377119 -2.8070554 -2603.0752 0 1290600 -2603.0752 -2603.0752 -0.11289048 -0.21211434 -0.36907162 0.24251452 -2603.0752 0 1290700 -2603.0752 -2603.0752 -0.02772221 0.015848626 -0.033840992 -0.065174265 -2603.0752 0 1290800 -2603.0752 -2603.0752 -0.058689614 -0.060984672 -0.12766507 0.012580903 -2603.0752 0 1290818 -2603.0752 -2603.0752 -0.05719036 -0.13028023 -0.035809287 -0.0054815589 -2603.0752 0 Loop time of 2.50207 on 1 procs for 654 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 = -2603.05987295 -2603.07523222 -2603.07523222 Force two-norm initial, final = 7.89091 0.000108254 Force max component initial, final = 7.36666 8.70439e-05 Final line search alpha, max atom move = 1 8.70439e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7854 | 1.7854 | 1.7854 | 0.0 | 71.36 Neigh | 0.30217 | 0.30217 | 0.30217 | 0.0 | 12.08 Comm | 0.15348 | 0.15348 | 0.15348 | 0.0 | 6.13 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Other | | 0.26 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 144 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 : 1290818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290818 -2601.9157 -2601.9157 8602.6483 411.84943 544.79626 24851.299 -2601.9157 0 1290900 -2601.9892 -2601.9892 -1715.4152 -1254.7944 -2353.3414 -1538.1099 -2601.9892 0 1291000 -2601.9896 -2601.9896 21.286885 31.400088 60.604661 -28.144093 -2601.9896 0 1291100 -2601.9896 -2601.9896 -27.927674 9.4560362 -65.188936 -28.050123 -2601.9896 0 1291200 -2601.9896 -2601.9896 16.787911 26.732424 39.54517 -15.913861 -2601.9896 0 1291300 -2601.9896 -2601.9896 -0.024280242 0.0051474953 -0.063242486 -0.014745734 -2601.9896 0 1291400 -2601.9896 -2601.9896 -2.7607993e-05 -0.001355896 -0.00094665635 0.0022197284 -2601.9896 0 1291500 -2601.9896 -2601.9896 1.2886359e-07 -3.1150847e-06 5.1670893e-06 -1.6654138e-06 -2601.9896 0 1291600 -2601.9896 -2601.9896 -1.8927387e-07 -2.5966836e-07 -3.8272094e-07 7.4567697e-08 -2601.9896 0 Loop time of 3.18922 on 1 procs for 782 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 = -2601.91571359 -2601.98956922 -2601.98956922 Force two-norm initial, final = 17.6115 4.18918e-10 Force max component initial, final = 16.6036 2.5577e-10 Final line search alpha, max atom move = 1 2.5577e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2335 | 2.2335 | 2.2335 | 0.0 | 70.03 Neigh | 0.58799 | 0.58799 | 0.58799 | 0.0 | 18.44 Comm | 0.10354 | 0.10354 | 0.10354 | 0.0 | 3.25 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.03 Other | | 0.2629 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 200 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 : 1291600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291600 -2600.4083 -2600.4083 11677.706 -1089.5803 1510.3522 34612.346 -2600.4083 0 1291700 -2600.5433 -2600.5433 -58.92846 -79.317812 -100.62771 3.1601397 -2600.5433 0 1291800 -2600.5443 -2600.5443 2.529525 133.91853 -4.7003618 -121.62959 -2600.5443 0 1291900 -2600.5443 -2600.5443 -0.51719537 -9.0335193 1.3755633 6.1063699 -2600.5443 0 1292000 -2600.5443 -2600.5443 4.093474 11.822906 -7.8237689 8.2812852 -2600.5443 0 1292100 -2600.5443 -2600.5443 -0.72637976 -1.5281607 0.087464245 -0.73844281 -2600.5443 0 1292200 -2600.5443 -2600.5443 -0.051913073 -0.14367208 -0.12430111 0.11223397 -2600.5443 0 1292291 -2600.5443 -2600.5443 0.047382959 0.042424084 0.071531111 0.028193681 -2600.5443 0 Loop time of 2.87453 on 1 procs for 691 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 = -2600.40832621 -2600.54428333 -2600.54428333 Force two-norm initial, final = 24.5284 8.47147e-05 Force max component initial, final = 23.1318 4.78216e-05 Final line search alpha, max atom move = 1 4.78216e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8296 | 1.8296 | 1.8296 | 0.0 | 63.65 Neigh | 0.67836 | 0.67836 | 0.67836 | 0.0 | 23.60 Comm | 0.13559 | 0.13559 | 0.13559 | 0.0 | 4.72 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.03 Other | | 0.2299 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 1292291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292291 -2598.7909 -2598.7909 13195.13 -1657.8259 2050.1797 39193.037 -2598.7909 0 1292300 -2598.9235 -2598.9235 -5821.2166 6497.8692 -22206.885 -1754.6336 -2598.9235 0 1292400 -2598.9594 -2598.9594 -843.25925 -2528.6885 -688.10674 687.01753 -2598.9594 0 1292500 -2598.9598 -2598.9598 23.316021 10.784213 15.254938 43.908912 -2598.9598 0 1292600 -2598.9598 -2598.9598 -28.393155 -30.680822 12.563007 -67.061649 -2598.9598 0 1292700 -2598.9598 -2598.9598 1.0727186 7.3459603 -4.1736502 0.045845744 -2598.9598 0 1292800 -2598.9598 -2598.9598 0.29505967 -3.6608905 6.9139934 -2.3679239 -2598.9598 0 1292900 -2598.9598 -2598.9598 7.5567821 0.76152921 8.7206025 13.188214 -2598.9598 0 1293000 -2598.9598 -2598.9598 -0.20089211 -0.21867495 -0.069904552 -0.31409684 -2598.9598 0 1293100 -2598.9598 -2598.9598 -0.00020714294 -0.0003454453 -0.00036705678 9.1073256e-05 -2598.9598 0 1293114 -2598.9598 -2598.9598 -0.01109679 -0.011685797 -0.0055610862 -0.016043488 -2598.9598 0 Loop time of 3.28708 on 1 procs for 823 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 = -2598.79091938 -2598.95983246 -2598.95983246 Force two-norm initial, final = 27.7739 1.38368e-05 Force max component initial, final = 26.2036 1.07256e-05 Final line search alpha, max atom move = 1 1.07256e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3686 | 2.3686 | 2.3686 | 0.0 | 72.06 Neigh | 0.53995 | 0.53995 | 0.53995 | 0.0 | 16.43 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 3.28 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.03 Other | | 0.2695 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 243 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 : 1293114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293114 -2597.2315 -2597.2315 13023.562 -2468.9332 2174.1269 39365.491 -2597.2315 0 1293200 -2597.3984 -2597.3984 -58.338306 90.386425 -314.59344 49.192095 -2597.3984 0 1293300 -2597.3993 -2597.3993 -7.3723326 -15.700057 -5.8382194 -0.57872133 -2597.3993 0 1293400 -2597.3994 -2597.3994 17.495928 17.889756 23.517581 11.080447 -2597.3994 0 1293500 -2597.3994 -2597.3994 1.3592211 4.2807632 0.13282742 -0.3359274 -2597.3994 0 1293600 -2597.3994 -2597.3994 -0.079104577 -0.17851887 0.017757335 -0.076552195 -2597.3994 0 1293700 -2597.3994 -2597.3994 -0.063288102 -0.084101398 -0.086564729 -0.019198178 -2597.3994 0 1293800 -2597.3994 -2597.3994 -0.025401087 -0.058357909 0.0063963594 -0.024241712 -2597.3994 0 1293900 -2597.3994 -2597.3994 0.00035572119 -0.00076767929 -0.00036364108 0.0021984839 -2597.3994 0 1293936 -2597.3994 -2597.3994 1.580676e-05 6.1244434e-05 0.00017620985 -0.00019003401 -2597.3994 0 Loop time of 3.06329 on 1 procs for 822 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 = -2597.23148688 -2597.3993647 -2597.3993647 Force two-norm initial, final = 27.9117 2.26354e-07 Force max component initial, final = 26.331 1.27105e-07 Final line search alpha, max atom move = 1 1.27105e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3164 | 2.3164 | 2.3164 | 0.0 | 75.62 Neigh | 0.28392 | 0.28392 | 0.28392 | 0.0 | 9.27 Comm | 0.1891 | 0.1891 | 0.1891 | 0.0 | 6.17 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.03 Other | | 0.2726 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 147 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 : 1293936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293936 -2598.0982 -2598.0982 -5344.7929 -1160.1561 1299.8248 -16174.047 -2598.0982 0 1294000 -2598.1313 -2598.1313 81.073843 1165.6048 -1236.0296 313.64635 -2598.1313 0 1294100 -2598.132 -2598.132 -65.366158 -109.89871 -161.63469 75.434926 -2598.132 0 1294200 -2598.132 -2598.132 -16.577917 -31.211086 -14.291738 -4.2309273 -2598.132 0 1294300 -2598.132 -2598.132 -0.42262371 2.2929848 0.86407335 -4.4249293 -2598.132 0 1294400 -2598.132 -2598.132 -1.8897015 -2.8549108 -0.99630324 -1.8178904 -2598.132 0 1294417 -2598.132 -2598.132 -0.013333155 -0.093336027 -0.212829 0.26616557 -2598.132 0 Loop time of 1.99554 on 1 procs for 481 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 = -2598.09822553 -2598.13200535 -2598.13200535 Force two-norm initial, final = 11.484 0.000415771 Force max component initial, final = 10.8237 0.000178122 Final line search alpha, max atom move = 1 0.000178122 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 71.14 Neigh | 0.39013 | 0.39013 | 0.39013 | 0.0 | 19.55 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 2.18 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.03 Other | | 0.1415 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 178 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 : 1294417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294417 -2596.5732 -2596.5732 11882.76 -3113.6649 2668.7513 36093.193 -2596.5732 0 1294500 -2596.7132 -2596.7132 294.23227 -515.44576 331.92392 1066.2186 -2596.7132 0 1294600 -2596.7143 -2596.7143 270.65334 105.86032 439.84976 266.24994 -2596.7143 0 1294700 -2596.7143 -2596.7143 -8.7770727 17.504604 10.506565 -54.342388 -2596.7143 0 1294800 -2596.7143 -2596.7143 -1.5368549 -3.5769423 1.1610636 -2.194686 -2596.7143 0 1294900 -2596.7143 -2596.7143 -0.82158942 -1.7465895 -1.3546264 0.6364476 -2596.7143 0 1295000 -2596.7143 -2596.7143 -0.20511897 0.125239 -0.28840515 -0.45219077 -2596.7143 0 1295100 -2596.7143 -2596.7143 -0.046406624 -0.22000702 0.080943784 -0.00015663626 -2596.7143 0 1295200 -2596.7143 -2596.7143 0.00019335662 0.0023713668 -0.0011211395 -0.00067015749 -2596.7143 0 1295300 -2596.7143 -2596.7143 8.3322245e-07 -1.8801554e-06 -7.539975e-07 5.1338202e-06 -2596.7143 0 1295308 -2596.7143 -2596.7143 1.7440684e-06 1.2284205e-05 -1.4034264e-05 6.9822638e-06 -2596.7143 0 Loop time of 3.54766 on 1 procs for 891 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 = -2596.57324392 -2596.71429299 -2596.71429299 Force two-norm initial, final = 25.6356 1.47032e-08 Force max component initial, final = 24.1482 9.39326e-09 Final line search alpha, max atom move = 1 9.39326e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6015 | 2.6015 | 2.6015 | 0.0 | 73.33 Neigh | 0.52054 | 0.52054 | 0.52054 | 0.0 | 14.67 Comm | 0.11804 | 0.11804 | 0.11804 | 0.0 | 3.33 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.03 Other | | 0.3062 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 207 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 : 1295308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295308 -2595.3464 -2595.3464 10441.103 -3111.6227 2296.0453 32138.886 -2595.3464 0 1295400 -2595.4577 -2595.4577 614.73882 534.70305 513.24287 796.27053 -2595.4577 0 1295500 -2595.4588 -2595.4588 -4.8467026 7.4475511 -22.732591 0.74493244 -2595.4588 0 1295600 -2595.4588 -2595.4588 -0.37112742 -2.7787638 2.3721502 -0.70676871 -2595.4588 0 1295700 -2595.4588 -2595.4588 -3.0534897 1.2379284 7.6287464 -18.027144 -2595.4588 0 1295800 -2595.4588 -2595.4588 0.065902842 -0.407163 0.94340219 -0.33853067 -2595.4588 0 1295900 -2595.4588 -2595.4588 8.875394e-05 -0.0011882986 0.00097760058 0.00047695984 -2595.4588 0 1296000 -2595.4588 -2595.4588 7.1037697e-07 3.8401516e-07 9.5013717e-07 7.9697858e-07 -2595.4588 0 1296026 -2595.4588 -2595.4588 5.914836e-08 9.0961375e-08 7.0923319e-08 1.5560386e-08 -2595.4588 0 Loop time of 2.84323 on 1 procs for 718 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 = -2595.3464449 -2595.45880104 -2595.45880104 Force two-norm initial, final = 22.8433 3.4722e-10 Force max component initial, final = 21.5121 9.02224e-11 Final line search alpha, max atom move = 1 9.02224e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9963 | 1.9963 | 1.9963 | 0.0 | 70.21 Neigh | 0.50211 | 0.50211 | 0.50211 | 0.0 | 17.66 Comm | 0.074722 | 0.074722 | 0.074722 | 0.0 | 2.63 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.03 Other | | 0.2689 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 180 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 : 1296026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296026 -2594.3128 -2594.3128 8993.2395 -2601.703 1967.1791 27614.242 -2594.3128 0 1296100 -2594.3944 -2594.3944 -1864.486 -415.44445 -1544.9235 -3633.09 -2594.3944 0 1296200 -2594.3955 -2594.3955 23.75237 20.96023 33.557957 16.738923 -2594.3955 0 1296300 -2594.3955 -2594.3955 5.4218873 8.8507481 7.2058245 0.20908936 -2594.3955 0 1296400 -2594.3955 -2594.3955 0.0029099587 -7.7374837 12.783317 -5.0371038 -2594.3955 0 1296500 -2594.3955 -2594.3955 0.085918097 1.3751051 -0.047381855 -1.069969 -2594.3955 0 1296600 -2594.3955 -2594.3955 0.17196196 0.19424059 0.039508451 0.28213683 -2594.3955 0 1296700 -2594.3955 -2594.3955 0.064340016 0.082622262 0.029522664 0.080875121 -2594.3955 0 1296800 -2594.3955 -2594.3955 -0.00067996324 0.0007525841 -0.00049835555 -0.0022941183 -2594.3955 0 1296900 -2594.3955 -2594.3955 9.0714395e-07 2.2202077e-06 -5.0212491e-07 1.003349e-06 -2594.3955 0 1296927 -2594.3955 -2594.3955 -1.5141018e-07 5.9475666e-07 -2.6259078e-07 -7.8639641e-07 -2594.3955 0 Loop time of 3.45726 on 1 procs for 901 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 = -2594.31277387 -2594.39549782 -2594.39549782 Force two-norm initial, final = 19.6007 1.02924e-09 Force max component initial, final = 18.4909 5.26575e-10 Final line search alpha, max atom move = 1 5.26575e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4638 | 2.4638 | 2.4638 | 0.0 | 71.26 Neigh | 0.49575 | 0.49575 | 0.49575 | 0.0 | 14.34 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 4.51 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.03 Other | | 0.3406 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 189 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 : 1296927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296927 -2593.4807 -2593.4807 7265.447 -2292.372 1554.2891 22534.424 -2593.4807 0 1297000 -2593.535 -2593.535 18.179778 -34.081448 -207.42254 296.04332 -2593.535 0 1297100 -2593.5357 -2593.5357 7.3757202 -26.624381 -82.769383 131.52093 -2593.5357 0 1297200 -2593.5357 -2593.5357 6.1523553 -7.4795366 8.6870457 17.249557 -2593.5357 0 1297300 -2593.5358 -2593.5358 2.1388415 2.0555208 -0.70078808 5.0617916 -2593.5358 0 1297400 -2593.5358 -2593.5358 0.40088328 0.22252008 0.63368136 0.3464484 -2593.5358 0 1297500 -2593.5358 -2593.5358 0.32921082 0.43859781 0.37863226 0.17040238 -2593.5358 0 1297600 -2593.5358 -2593.5358 0.020814885 -0.044376257 0.051788883 0.055032028 -2593.5358 0 1297700 -2593.5358 -2593.5358 0.0069808204 0.049449493 0.069502336 -0.098009368 -2593.5358 0 1297800 -2593.5358 -2593.5358 0.00021643848 -0.00067403088 -0.0015460695 0.0028694158 -2593.5358 0 1297900 -2593.5358 -2593.5358 9.0802541e-06 1.3382438e-05 7.2481695e-05 -5.8623371e-05 -2593.5358 0 1298000 -2593.5358 -2593.5358 -3.3524311e-07 -1.1640762e-07 -6.3678332e-07 -2.5253838e-07 -2593.5358 0 1298043 -2593.5358 -2593.5358 1.3451113e-09 -8.5883098e-08 3.6368647e-07 -2.7376804e-07 -2593.5358 0 Loop time of 4.27851 on 1 procs for 1116 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 = -2593.48067526 -2593.53575438 -2593.53575438 Force two-norm initial, final = 15.9873 3.38605e-10 Force max component initial, final = 15.0947 2.43681e-10 Final line search alpha, max atom move = 1 2.43681e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.192 | 3.192 | 3.192 | 0.0 | 74.61 Neigh | 0.46263 | 0.46263 | 0.46263 | 0.0 | 10.81 Comm | 0.1958 | 0.1958 | 0.1958 | 0.0 | 4.58 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.03 Other | | 0.4263 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 207 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 : 1298043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298043 -2592.849 -2592.849 5424.4236 -1887.4279 1134.1153 17026.583 -2592.849 0 1298100 -2592.8805 -2592.8805 600.67644 405.16268 751.61369 645.25296 -2592.8805 0 1298200 -2592.8811 -2592.8811 -38.983127 -83.850867 -34.081003 0.9824892 -2592.8811 0 1298300 -2592.8811 -2592.8811 -18.041562 -12.739202 3.4948119 -44.880298 -2592.8811 0 1298400 -2592.8811 -2592.8811 -0.66539398 1.0525412 -1.8208223 -1.2279009 -2592.8811 0 1298498 -2592.8811 -2592.8811 0.023061709 0.030402311 0.062133646 -0.023350831 -2592.8811 0 Loop time of 1.82471 on 1 procs for 455 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 = -2592.84900846 -2592.8811441 -2592.8811441 Force two-norm initial, final = 12.0904 4.93171e-05 Force max component initial, final = 11.4087 4.16412e-05 Final line search alpha, max atom move = 1 4.16412e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 67.46 Neigh | 0.33332 | 0.33332 | 0.33332 | 0.0 | 18.27 Comm | 0.078699 | 0.078699 | 0.078699 | 0.0 | 4.31 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.03 Other | | 0.181 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 138 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 : 1298498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298498 -2592.4139 -2592.4139 3644.3919 -1504.7705 775.8842 11662.062 -2592.4139 0 1298500 -2592.4151 -2592.4151 669.56144 2344.4084 1786.8755 -2122.5996 -2592.4151 0 1298600 -2592.4292 -2592.4292 102.95317 28.675699 276.7745 3.4092915 -2592.4292 0 1298700 -2592.4293 -2592.4293 -23.374825 -13.755132 -18.863928 -37.505415 -2592.4293 0 1298800 -2592.4293 -2592.4293 -0.66232763 -0.41971478 -0.45029338 -1.1169747 -2592.4293 0 1298900 -2592.4293 -2592.4293 -0.56819569 -1.0602083 -0.69684332 0.052464527 -2592.4293 0 1299000 -2592.4293 -2592.4293 0.00047187521 -0.0012066821 0.0050610245 -0.0024387167 -2592.4293 0 1299100 -2592.4293 -2592.4293 8.4647096e-05 7.3287835e-05 9.7661045e-05 8.2992407e-05 -2592.4293 0 1299146 -2592.4293 -2592.4293 1.6938938e-05 4.0612474e-05 -7.9919399e-06 1.8196279e-05 -2592.4293 0 Loop time of 2.48055 on 1 procs for 648 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 = -2592.41394135 -2592.42929898 -2592.42929898 Force two-norm initial, final = 8.29673 3.37889e-08 Force max component initial, final = 7.81594 2.72234e-08 Final line search alpha, max atom move = 1 2.72234e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8021 | 1.8021 | 1.8021 | 0.0 | 72.65 Neigh | 0.34929 | 0.34929 | 0.34929 | 0.0 | 14.08 Comm | 0.072756 | 0.072756 | 0.072756 | 0.0 | 2.93 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.03 Other | | 0.2553 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 122 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 : 1299146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299146 -2592.1733 -2592.1733 2189.895 -533.82198 488.21518 6615.2918 -2592.1733 0 1299200 -2592.178 -2592.178 -32.967693 -48.880216 -45.583226 -4.439637 -2592.178 0 1299300 -2592.1782 -2592.1782 -18.11434 -20.849946 -38.134159 4.6410856 -2592.1782 0 1299400 -2592.1782 -2592.1782 -0.75811859 -8.3486877 3.3631803 2.7111516 -2592.1782 0 1299500 -2592.1782 -2592.1782 -4.7489144 -5.9337168 -5.7259969 -2.5870295 -2592.1782 0 1299600 -2592.1782 -2592.1782 -0.68582978 -0.23193086 -1.4377743 -0.38778414 -2592.1782 0 1299700 -2592.1782 -2592.1782 -0.10888287 -0.20157281 -0.089395548 -0.03568026 -2592.1782 0 1299800 -2592.1782 -2592.1782 -0.017836757 -0.050900534 0.020345743 -0.022955481 -2592.1782 0 1299801 -2592.1782 -2592.1782 0.046721076 0.0031688711 0.07376262 0.063231736 -2592.1782 0 Loop time of 2.50552 on 1 procs for 655 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 = -2592.17329055 -2592.17817329 -2592.17817329 Force two-norm initial, final = 4.67832 6.55202e-05 Force max component initial, final = 4.43428 4.94479e-05 Final line search alpha, max atom move = 1 4.94479e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8401 | 1.8401 | 1.8401 | 0.0 | 73.44 Neigh | 0.3044 | 0.3044 | 0.3044 | 0.0 | 12.15 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 5.33 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.03 Other | | 0.2265 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 142 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 : 1299801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299801 -2592.1242 -2592.1242 345.20974 -267.47663 63.386223 1239.7196 -2592.1242 0 1299900 -2592.1244 -2592.1244 9.2667325 8.6381868 7.5921219 11.569889 -2592.1244 0 1300000 -2592.1244 -2592.1244 6.8420132 7.878525 2.0754985 10.572016 -2592.1244 0 1300100 -2592.1244 -2592.1244 0.060395513 0.046731448 -0.024491534 0.15894663 -2592.1244 0 1300165 -2592.1244 -2592.1244 0.070088841 0.06557066 0.07956514 0.065130724 -2592.1244 0 Loop time of 1.38626 on 1 procs for 364 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 = -2592.12418548 -2592.12439161 -2592.12439161 Force two-norm initial, final = 0.901106 9.00925e-05 Force max component initial, final = 0.831072 5.33389e-05 Final line search alpha, max atom move = 1 5.33389e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 75.27 Neigh | 0.17029 | 0.17029 | 0.17029 | 0.0 | 12.28 Comm | 0.056466 | 0.056466 | 0.056466 | 0.0 | 4.07 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.03 Other | | 0.1155 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300165 -2592.268 -2592.268 -1021.3185 613.78669 -169.68441 -3508.0578 -2592.268 0 1300200 -2592.2694 -2592.2694 235.42509 446.42429 282.4278 -22.576814 -2592.2694 0 1300300 -2592.2694 -2592.2694 10.501781 24.924293 -5.3538999 11.934949 -2592.2694 0 1300400 -2592.2694 -2592.2694 -2.2498184 -16.192736 15.010371 -5.5670899 -2592.2694 0 1300500 -2592.2694 -2592.2694 -0.32744813 -0.43839176 -1.0283233 0.48437071 -2592.2694 0 1300600 -2592.2694 -2592.2694 0.015617438 0.002917433 0.076665029 -0.032730148 -2592.2694 0 1300700 -2592.2694 -2592.2694 0.04267842 0.043049964 0.046242217 0.03874308 -2592.2694 0 1300800 -2592.2694 -2592.2694 -0.00049977669 0.0032692768 -0.0080323952 0.0032637884 -2592.2694 0 1300900 -2592.2694 -2592.2694 5.2155653e-05 7.5993429e-05 4.1425235e-05 3.9048295e-05 -2592.2694 0 1300919 -2592.2694 -2592.2694 -3.7604586e-06 -5.5716685e-06 -4.0583433e-06 -1.651364e-06 -2592.2694 0 Loop time of 2.86765 on 1 procs for 754 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 = -2592.26796351 -2592.26944551 -2592.26944551 Force two-norm initial, final = 2.51075 9.77217e-08 Force max component initial, final = 2.35174 1.99132e-08 Final line search alpha, max atom move = 1 1.99132e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1722 | 2.1722 | 2.1722 | 0.0 | 75.75 Neigh | 0.29517 | 0.29517 | 0.29517 | 0.0 | 10.29 Comm | 0.077343 | 0.077343 | 0.077343 | 0.0 | 2.70 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.03 Other | | 0.3217 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300919 -2592.6039 -2592.6039 -2657.8792 1006.829 -563.52193 -8416.9447 -2592.6039 0 1301000 -2592.6123 -2592.6123 7.7752036 -67.372723 99.104598 -8.4062638 -2592.6123 0 1301100 -2592.6125 -2592.6125 -3.0104061 -1.1721612 -2.2927525 -5.5663045 -2592.6125 0 1301200 -2592.6125 -2592.6125 6.430692 -10.888975 14.216281 15.96477 -2592.6125 0 1301300 -2592.6125 -2592.6125 -1.4205183 -1.6617581 -2.719098 0.11930124 -2592.6125 0 1301400 -2592.6125 -2592.6125 -0.0002238308 -0.00012409714 -0.00054350905 -3.8862034e-06 -2592.6125 0 1301441 -2592.6125 -2592.6125 0.00031566152 0.00017604664 -0.0002157486 0.00098668651 -2592.6125 0 Loop time of 2.00471 on 1 procs for 522 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 = -2592.60394445 -2592.61246521 -2592.61246521 Force two-norm initial, final = 5.97803 7.48469e-07 Force max component initial, final = 5.6423 6.61426e-07 Final line search alpha, max atom move = 1 6.61426e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 70.76 Neigh | 0.29901 | 0.29901 | 0.29901 | 0.0 | 14.92 Comm | 0.041143 | 0.041143 | 0.041143 | 0.0 | 2.05 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.03 Other | | 0.2452 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301441 -2593.1348 -2593.1348 -4195.8134 1400.1175 -881.30084 -13106.257 -2593.1348 0 1301500 -2593.1551 -2593.1551 276.12855 -200.08537 634.0018 394.46921 -2593.1551 0 1301600 -2593.1559 -2593.1559 -18.448215 -21.720378 -30.533081 -3.0911871 -2593.1559 0 1301700 -2593.1559 -2593.1559 0.78655328 2.9882306 6.0343816 -6.6629524 -2593.1559 0 1301800 -2593.1559 -2593.1559 -5.9385702 -14.529477 -0.092265144 -3.1939684 -2593.1559 0 1301900 -2593.1559 -2593.1559 -1.1109399 -1.8450455 -1.3207035 -0.16707061 -2593.1559 0 1302000 -2593.1559 -2593.1559 -1.0864414 -0.108614 -1.8473132 -1.3033969 -2593.1559 0 1302100 -2593.1559 -2593.1559 -0.011200686 0.0067851601 -0.024987831 -0.015399388 -2593.1559 0 1302200 -2593.1559 -2593.1559 0.00048036326 0.00060772536 0.00043996379 0.00039340064 -2593.1559 0 1302231 -2593.1559 -2593.1559 -5.6407833e-06 -1.0286596e-05 -2.7498599e-06 -3.8858939e-06 -2593.1559 0 Loop time of 2.97494 on 1 procs for 790 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 = -2593.13479809 -2593.15588973 -2593.15588973 Force two-norm initial, final = 9.29874 8.15244e-09 Force max component initial, final = 8.78472 6.89334e-09 Final line search alpha, max atom move = 1 6.89334e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2579 | 2.2579 | 2.2579 | 0.0 | 75.90 Neigh | 0.39201 | 0.39201 | 0.39201 | 0.0 | 13.18 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 3.70 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.03 Other | | 0.2136 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302231 -2593.8643 -2593.8643 -5758.3169 1760.0498 -1279.6674 -17755.333 -2593.8643 0 1302300 -2593.9027 -2593.9027 833.09133 1035.9003 968.71065 494.66301 -2593.9027 0 1302400 -2593.9034 -2593.9034 -21.582441 -16.700285 -21.20586 -26.841177 -2593.9034 0 1302500 -2593.9034 -2593.9034 5.3916889 -13.854679 16.561158 13.468587 -2593.9034 0 1302600 -2593.9034 -2593.9034 0.81468411 0.38593753 1.3710965 0.68701827 -2593.9034 0 1302700 -2593.9034 -2593.9034 0.26229022 0.14847492 0.47873794 0.15965781 -2593.9034 0 1302800 -2593.9034 -2593.9034 0.03931327 0.034264061 0.044210556 0.039465194 -2593.9034 0 1302900 -2593.9034 -2593.9034 0.030796265 0.025406327 0.01589899 0.051083477 -2593.9034 0 1303000 -2593.9034 -2593.9034 -6.5608462e-06 -3.2093153e-05 -3.1142777e-05 4.3553391e-05 -2593.9034 0 1303063 -2593.9034 -2593.9034 9.799947e-08 4.3412938e-07 -1.6243914e-07 2.2308174e-08 -2593.9034 0 Loop time of 3.20638 on 1 procs for 832 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 = -2593.86425636 -2593.90339609 -2593.90339609 Force two-norm initial, final = 12.5874 4.26423e-10 Force max component initial, final = 11.8986 2.90844e-10 Final line search alpha, max atom move = 1 2.90844e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3645 | 2.3645 | 2.3645 | 0.0 | 73.74 Neigh | 0.28054 | 0.28054 | 0.28054 | 0.0 | 8.75 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 5.58 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.03 Other | | 0.3811 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303063 -2594.7944 -2594.7944 -7200.9258 2051.9128 -1569.3097 -22085.381 -2594.7944 0 1303100 -2594.8525 -2594.8525 780.51718 -55.893211 1368.928 1028.5168 -2594.8525 0 1303200 -2594.8563 -2594.8563 -53.742056 -274.40393 -66.919212 180.09697 -2594.8563 0 1303300 -2594.8563 -2594.8563 -15.487032 10.687267 -40.875253 -16.273112 -2594.8563 0 1303400 -2594.8563 -2594.8563 2.1296903 2.4110037 2.0903693 1.8876978 -2594.8563 0 1303500 -2594.8563 -2594.8563 -1.1420851 -1.648559 -1.0691728 -0.7085236 -2594.8563 0 1303600 -2594.8563 -2594.8563 0.0029925406 -0.011806054 -0.010747243 0.031530919 -2594.8563 0 1303645 -2594.8563 -2594.8563 0.0057869322 0.0024389361 0.0041841746 0.010737686 -2594.8563 0 Loop time of 2.39291 on 1 procs for 582 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 = -2594.79443669 -2594.85634555 -2594.85634555 Force two-norm initial, final = 15.6523 1.31148e-05 Force max component initial, final = 14.7965 7.19396e-06 Final line search alpha, max atom move = 1 7.19396e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6196 | 1.6196 | 1.6196 | 0.0 | 67.68 Neigh | 0.429 | 0.429 | 0.429 | 0.0 | 17.93 Comm | 0.090322 | 0.090322 | 0.090322 | 0.0 | 3.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.03 Other | | 0.2531 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 186 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 : 1303645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303645 -2595.9227 -2595.9227 -8388.4247 2396.2712 -1791.8014 -25769.744 -2595.9227 0 1303700 -2596.005 -2596.005 -2892.3422 -4673.8196 -660.48746 -3342.7194 -2596.005 0 1303800 -2596.0096 -2596.0096 -19.484972 -7.8791777 -39.644404 -10.931335 -2596.0096 0 1303900 -2596.0096 -2596.0096 -60.149519 -38.63107 -77.383926 -64.433561 -2596.0096 0 1304000 -2596.0096 -2596.0096 -4.092122 15.467449 0.14345245 -27.887267 -2596.0096 0 1304100 -2596.0096 -2596.0096 0.48963755 -0.45144602 1.8194205 0.10093819 -2596.0096 0 1304200 -2596.0096 -2596.0096 -0.3993979 0.21626548 -0.77450421 -0.63995497 -2596.0096 0 1304300 -2596.0096 -2596.0096 -0.23171398 -0.30459909 -0.4238321 0.033289271 -2596.0096 0 1304400 -2596.0096 -2596.0096 0.20284886 0.15124976 0.28353784 0.17375898 -2596.0096 0 1304500 -2596.0096 -2596.0096 6.0641954e-05 -7.6485441e-05 0.00021972222 3.8689084e-05 -2596.0096 0 1304572 -2596.0096 -2596.0096 6.5690906e-05 5.9806696e-05 7.255569e-05 6.4710331e-05 -2596.0096 0 Loop time of 3.59656 on 1 procs for 927 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 = -2595.92267633 -2596.00960727 -2596.00960727 Force two-norm initial, final = 18.2837 7.74434e-08 Force max component initial, final = 17.2593 4.85779e-08 Final line search alpha, max atom move = 1 4.85779e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7144 | 2.7144 | 2.7144 | 0.0 | 75.47 Neigh | 0.39658 | 0.39658 | 0.39658 | 0.0 | 11.03 Comm | 0.1472 | 0.1472 | 0.1472 | 0.0 | 4.09 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.03 Other | | 0.3369 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 174 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 : 1304572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304572 -2597.2301 -2597.2301 -9505.5008 2495.725 -2035.6717 -28976.556 -2597.2301 0 1304600 -2597.3324 -2597.3324 -1429.2401 -1241.4206 -7197.8285 4151.5289 -2597.3324 0 1304700 -2597.3425 -2597.3425 31.682326 56.597824 68.058463 -29.60931 -2597.3425 0 1304800 -2597.3426 -2597.3426 46.926968 62.679092 43.294083 34.807731 -2597.3426 0 1304900 -2597.3426 -2597.3426 -5.1503403 -8.7019508 -6.3647456 -0.38432442 -2597.3426 0 1305000 -2597.3426 -2597.3426 4.4526027 1.8808681 7.8141034 3.6628366 -2597.3426 0 1305100 -2597.3426 -2597.3426 -0.13499285 0.046215226 1.0487967 -1.4999905 -2597.3426 0 1305200 -2597.3426 -2597.3426 0.016021195 0.025646706 0.017329327 0.0050875525 -2597.3426 0 1305300 -2597.3426 -2597.3426 -1.2647571e-05 -1.070572e-05 -1.2500596e-05 -1.4736398e-05 -2597.3426 0 1305352 -2597.3426 -2597.3426 -2.6096226e-07 1.7521586e-06 -3.0519331e-06 5.168877e-07 -2597.3426 0 Loop time of 3.10015 on 1 procs for 780 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 = -2597.23011972 -2597.34258765 -2597.34258765 Force two-norm initial, final = 20.5611 2.43704e-09 Force max component initial, final = 19.3997 2.0425e-09 Final line search alpha, max atom move = 1 2.0425e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2031 | 2.2031 | 2.2031 | 0.0 | 71.06 Neigh | 0.43196 | 0.43196 | 0.43196 | 0.0 | 13.93 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 4.22 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.03 Other | | 0.333 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 540.931 Neighbor list builds = 202 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 : 1305352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305352 -2598.6801 -2598.6801 -10292.99 2411.8209 -2277.3611 -31013.429 -2598.6801 0 1305400 -2598.8076 -2598.8076 -1255.0022 407.25686 279.72643 -4451.99 -2598.8076 0 1305500 -2598.8122 -2598.8122 -61.303864 -102.07898 -36.475855 -45.356756 -2598.8122 0 1305600 -2598.8122 -2598.8122 17.464735 16.08177 14.081017 22.231418 -2598.8122 0 1305700 -2598.8122 -2598.8122 -1.0766219 1.634922 -3.4554787 -1.409309 -2598.8122 0 1305800 -2598.8122 -2598.8122 -0.038695275 -1.8883411 -0.21014379 1.9823991 -2598.8122 0 1305857 -2598.8122 -2598.8122 -0.87054611 -0.43611147 -0.45860338 -1.7169235 -2598.8122 0 Loop time of 2.05284 on 1 procs for 505 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 = -2598.68013163 -2598.8122262 -2598.8122262 Force two-norm initial, final = 22.019 0.00152298 Force max component initial, final = 20.7546 0.00114904 Final line search alpha, max atom move = 1 0.00114904 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.431 | 1.431 | 1.431 | 0.0 | 69.71 Neigh | 0.37189 | 0.37189 | 0.37189 | 0.0 | 18.12 Comm | 0.094005 | 0.094005 | 0.094005 | 0.0 | 4.58 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.03 Other | | 0.1551 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 138 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 : 1305857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305857 -2600.1925 -2600.1925 -10367.693 2229.3085 -2099.1237 -31233.264 -2600.1925 0 1305900 -2600.3225 -2600.3225 4668.8908 3216.1636 6844.2688 3946.24 -2600.3225 0 1306000 -2600.329 -2600.329 94.632478 135.84692 224.77016 -76.719642 -2600.329 0 1306100 -2600.3293 -2600.3293 23.621711 43.496569 -9.6114103 36.979974 -2600.3293 0 1306200 -2600.3293 -2600.3293 2.5765753 3.1000719 1.9941085 2.6355455 -2600.3293 0 1306300 -2600.3293 -2600.3293 -11.979053 -22.409417 -5.2454789 -8.2822618 -2600.3293 0 1306400 -2600.3293 -2600.3293 0.75366243 0.048786679 1.0119678 1.2002328 -2600.3293 0 1306500 -2600.3293 -2600.3293 -0.10106599 0.072339571 -0.6027058 0.22716827 -2600.3293 0 1306600 -2600.3293 -2600.3293 -0.15623424 -0.18500711 -0.20353106 -0.080164536 -2600.3293 0 1306617 -2600.3293 -2600.3293 -0.0028622727 -0.0036249694 -0.0012212387 -0.00374061 -2600.3293 0 Loop time of 3.20979 on 1 procs for 760 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 = -2600.19246988 -2600.32933724 -2600.32933724 Force two-norm initial, final = 22.1797 9.81475e-06 Force max component initial, final = 20.8924 2.62755e-06 Final line search alpha, max atom move = 1 2.62755e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1511 | 2.1511 | 2.1511 | 0.0 | 67.02 Neigh | 0.6138 | 0.6138 | 0.6138 | 0.0 | 19.12 Comm | 0.14505 | 0.14505 | 0.14505 | 0.0 | 4.52 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.03 Other | | 0.2986 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 232 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 : 1306617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306617 -2601.6279 -2601.6279 -9660.4686 1746.3611 -1960.7474 -28767.019 -2601.6279 0 1306700 -2601.7433 -2601.7433 1712.8663 7073.016 -3227.7474 1293.3304 -2601.7433 0 1306800 -2601.7447 -2601.7447 11.144645 -19.11632 35.559905 16.990351 -2601.7447 0 1306900 -2601.7448 -2601.7448 55.644557 23.366947 76.068784 67.497941 -2601.7448 0 1307000 -2601.7448 -2601.7448 -4.5582768 -16.737462 -5.223102 8.2857335 -2601.7448 0 1307100 -2601.7448 -2601.7448 -16.036954 -10.027825 0.96745246 -39.050488 -2601.7448 0 1307200 -2601.7448 -2601.7448 0.94190418 -1.486337 0.71087796 3.6011716 -2601.7448 0 1307300 -2601.7448 -2601.7448 -1.7250348 -0.73659173 -2.3998431 -2.0386695 -2601.7448 0 1307400 -2601.7448 -2601.7448 0.85024477 1.1186126 0.15368899 1.2784328 -2601.7448 0 1307500 -2601.7448 -2601.7448 -2.0058701e-05 -1.4246218e-05 -0.00012858779 8.265791e-05 -2601.7448 0 1307537 -2601.7448 -2601.7448 7.2460484e-06 -7.09668e-05 1.7632439e-05 7.5072506e-05 -2601.7448 0 Loop time of 3.58973 on 1 procs for 920 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 = -2601.62788486 -2601.74478669 -2601.74478669 Force two-norm initial, final = 20.4338 7.27284e-08 Force max component initial, final = 19.2342 5.01988e-08 Final line search alpha, max atom move = 1 5.01988e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7058 | 2.7058 | 2.7058 | 0.0 | 75.38 Neigh | 0.3854 | 0.3854 | 0.3854 | 0.0 | 10.74 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 3.43 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.03 Other | | 0.3741 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 196 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 : 1307537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307537 -2602.7772 -2602.7772 -7775.0757 787.74678 -1422.4968 -22690.477 -2602.7772 0 1307600 -2602.8465 -2602.8465 -290.59986 3.4086721 -47.334444 -827.8738 -2602.8465 0 1307700 -2602.8484 -2602.8484 -69.027569 -79.312019 85.044248 -212.81494 -2602.8484 0 1307800 -2602.8484 -2602.8484 2.7738097 -22.233519 34.419482 -3.8645339 -2602.8484 0 1307900 -2602.8484 -2602.8484 -3.5541151 -5.3798984 -7.9001206 2.6176737 -2602.8484 0 1308000 -2602.8484 -2602.8484 0.52214271 0.41970892 0.185275 0.96144422 -2602.8484 0 1308100 -2602.8484 -2602.8484 -0.08483338 -0.12685216 -0.0036990779 -0.12394891 -2602.8484 0 1308200 -2602.8484 -2602.8484 0.072446832 0.017243094 0.099588013 0.10050939 -2602.8484 0 1308300 -2602.8484 -2602.8484 0.0028651995 0.0011491429 0.00068567274 0.0067607829 -2602.8484 0 1308400 -2602.8484 -2602.8484 1.2829873e-06 1.1037625e-06 1.7749694e-06 9.7022996e-07 -2602.8484 0 1308465 -2602.8484 -2602.8484 -1.8306474e-07 -2.0443713e-08 -5.3206199e-07 3.3114757e-09 -2602.8484 0 Loop time of 3.59773 on 1 procs for 928 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 = -2602.77718646 -2602.84841742 -2602.84841742 Force two-norm initial, final = 16.0899 4.86607e-10 Force max component initial, final = 15.1653 3.55518e-10 Final line search alpha, max atom move = 1 3.55518e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6596 | 2.6596 | 2.6596 | 0.0 | 73.92 Neigh | 0.51643 | 0.51643 | 0.51643 | 0.0 | 14.35 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 3.65 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.03 Other | | 0.2892 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 212 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 : 1308465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308465 -2603.3959 -2603.3959 -4059.5952 -40.238526 -362.36904 -11776.178 -2603.3959 0 1308500 -2603.4136 -2603.4136 2152.2098 1893.139 1637.6257 2925.8646 -2603.4136 0 1308600 -2603.4148 -2603.4148 -20.191562 -9.4053936 -14.41581 -36.753482 -2603.4148 0 1308700 -2603.4148 -2603.4148 8.2567367 13.62193 5.0005531 6.1477268 -2603.4148 0 1308800 -2603.4148 -2603.4148 13.685752 44.142379 -6.0152383 2.9301157 -2603.4148 0 1308900 -2603.4148 -2603.4148 2.1445302 0.14246155 2.8882862 3.4028427 -2603.4148 0 1309000 -2603.4148 -2603.4148 -0.086452017 -0.32135032 0.081623358 -0.019629085 -2603.4148 0 1309100 -2603.4148 -2603.4148 -0.20242749 -0.63045957 1.0218485 -0.99867146 -2603.4148 0 1309200 -2603.4148 -2603.4148 0.011688869 0.082050101 -0.057279161 0.010295666 -2603.4148 0 1309300 -2603.4148 -2603.4148 -1.201683e-06 1.1154511e-05 2.9164396e-05 -4.3923956e-05 -2603.4148 0 1309381 -2603.4148 -2603.4148 2.227357e-07 1.2238593e-07 3.6187566e-07 1.8394552e-07 -2603.4148 0 Loop time of 3.58392 on 1 procs for 916 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 = -2603.39590488 -2603.41482506 -2603.41482506 Force two-norm initial, final = 8.34795 4.45994e-10 Force max component initial, final = 7.86835 2.41758e-10 Final line search alpha, max atom move = 1 2.41758e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6665 | 2.6665 | 2.6665 | 0.0 | 74.40 Neigh | 0.39454 | 0.39454 | 0.39454 | 0.0 | 11.01 Comm | 0.18101 | 0.18101 | 0.18101 | 0.0 | 5.05 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.03 Other | | 0.3404 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 178 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 : 1309381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309381 -2603.3114 -2603.3114 785.95146 -931.41268 1018.1091 2271.158 -2603.3114 0 1309400 -2603.312 -2603.312 190.99219 89.15322 280.56422 203.25912 -2603.312 0 1309500 -2603.3121 -2603.3121 16.558847 -45.159459 48.959019 45.876981 -2603.3121 0 1309600 -2603.3121 -2603.3121 -6.7652294 -12.374279 0.67373854 -8.5951476 -2603.3121 0 1309700 -2603.3121 -2603.3121 1.0147116 0.35661223 0.6027591 2.0847635 -2603.3121 0 1309721 -2603.3121 -2603.3121 -0.84975385 -0.45986676 -1.327684 -0.76171078 -2603.3121 0 Loop time of 1.32442 on 1 procs for 340 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 = -2603.3114306 -2603.31210818 -2603.31210818 Force two-norm initial, final = 1.85181 0.00110282 Force max component initial, final = 1.51727 0.000886972 Final line search alpha, max atom move = 1 0.000886972 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99812 | 0.99812 | 0.99812 | 0.0 | 75.36 Neigh | 0.1646 | 0.1646 | 0.1646 | 0.0 | 12.43 Comm | 0.059681 | 0.059681 | 0.059681 | 0.0 | 4.51 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.03 Other | | 0.1015 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309721 -2602.5481 -2602.5481 5404.7298 -2286.8302 2283.2461 16217.774 -2602.5481 0 1309800 -2602.5807 -2602.5807 -733.85575 -275.06587 -1062.0466 -864.45477 -2602.5807 0 1309900 -2602.5812 -2602.5812 42.278499 -70.501686 49.731199 147.60598 -2602.5812 0 1310000 -2602.5812 -2602.5812 -1.7085329 -0.997402 16.578966 -20.707163 -2602.5812 0 1310100 -2602.5812 -2602.5812 -0.35674595 -0.082634697 -0.078862435 -0.90874072 -2602.5812 0 1310200 -2602.5812 -2602.5812 -1.0935524 -1.7195233 -1.4354802 -0.12565366 -2602.5812 0 1310300 -2602.5812 -2602.5812 -0.44580457 -1.0294773 -0.97390861 0.66597224 -2602.5812 0 1310323 -2602.5812 -2602.5812 0.13166315 0.16100912 0.24603576 -0.012055436 -2602.5812 0 Loop time of 2.43778 on 1 procs for 602 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 = -2602.54813783 -2602.58122719 -2602.58122719 Force two-norm initial, final = 11.7045 0.000343311 Force max component initial, final = 10.8347 0.000164392 Final line search alpha, max atom move = 1 0.000164392 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7104 | 1.7104 | 1.7104 | 0.0 | 70.16 Neigh | 0.34759 | 0.34759 | 0.34759 | 0.0 | 14.26 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 5.84 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.03 Other | | 0.2366 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 156 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 : 1310323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310323 -2601.3242 -2601.3242 9297.336 -2846.8594 3233.7742 27505.093 -2601.3242 0 1310400 -2601.4113 -2601.4113 338.12921 -1152.9343 -1257.1126 3424.4345 -2601.4113 0 1310500 -2601.4123 -2601.4123 -3.0110379 -42.023489 -7.5755776 40.565953 -2601.4123 0 1310600 -2601.4123 -2601.4123 15.69537 33.381851 -26.333346 40.037604 -2601.4123 0 1310700 -2601.4123 -2601.4123 -7.4482173 -13.441812 -5.6348528 -3.2679869 -2601.4123 0 1310800 -2601.4123 -2601.4123 2.8427985 3.8376549 4.6275348 0.063205947 -2601.4123 0 1310900 -2601.4123 -2601.4123 -0.27191465 -0.55440712 0.2880444 -0.54938123 -2601.4123 0 1311000 -2601.4123 -2601.4123 -0.44176794 -0.14855361 -1.0281682 -0.14858196 -2601.4123 0 1311100 -2601.4123 -2601.4123 -0.0050514995 -6.2458449e-05 -0.024381531 0.0092894907 -2601.4123 0 1311200 -2601.4123 -2601.4123 -4.5020019e-06 -8.4695823e-06 0.00013134841 -0.00013638483 -2601.4123 0 1311300 -2601.4123 -2601.4123 -1.8553396e-08 -2.3219139e-08 -2.3311169e-08 -9.1298799e-09 -2601.4123 0 1311312 -2601.4123 -2601.4123 8.1750828e-08 3.9808413e-08 1.294757e-07 7.5968368e-08 -2601.4123 0 Loop time of 3.83767 on 1 procs for 989 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 = -2601.32424766 -2601.41234602 -2601.41234602 Force two-norm initial, final = 19.6764 1.24111e-10 Force max component initial, final = 18.379 8.65369e-11 Final line search alpha, max atom move = 1 8.65369e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7848 | 2.7848 | 2.7848 | 0.0 | 72.56 Neigh | 0.53815 | 0.53815 | 0.53815 | 0.0 | 14.02 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 3.97 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.03 Other | | 0.3609 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 209 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 : 1311312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311312 -2599.9042 -2599.9042 11310.337 -3145.6004 3707.3812 33369.232 -2599.9042 0 1311400 -2600.0291 -2600.0291 742.26162 378.75691 1100.8556 747.17237 -2600.0291 0 1311500 -2600.0302 -2600.0302 -43.672538 -59.866103 -18.033003 -53.118507 -2600.0302 0 1311600 -2600.0302 -2600.0302 -2.7325353 -6.707732 -15.62948 14.139606 -2600.0302 0 1311700 -2600.0302 -2600.0302 -6.711921 0.75098495 -17.708459 -3.1782888 -2600.0302 0 1311800 -2600.0302 -2600.0302 -2.6310407 -3.5236823 -4.3197095 -0.049730333 -2600.0302 0 1311900 -2600.0302 -2600.0302 -0.28818479 -0.036490411 0.025245761 -0.85330972 -2600.0302 0 1312000 -2600.0302 -2600.0302 -0.094028526 -0.60783778 0.10431882 0.22143338 -2600.0302 0 1312100 -2600.0302 -2600.0302 0.0059214298 0.026486986 -0.012540044 0.0038173479 -2600.0302 0 1312200 -2600.0302 -2600.0302 0.033350297 0.060507375 0.023407018 0.016136499 -2600.0302 0 1312300 -2600.0302 -2600.0302 0.0023642832 0.0029318322 0.0023513171 0.0018097002 -2600.0302 0 1312400 -2600.0302 -2600.0302 0.00082054174 0.0007696642 0.00069045427 0.0010015068 -2600.0302 0 1312477 -2600.0302 -2600.0302 2.1369035e-06 9.4513168e-07 4.0535633e-06 1.4120154e-06 -2600.0302 0 Loop time of 4.42458 on 1 procs for 1165 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 = -2599.90420519 -2600.03019976 -2600.03019976 Force two-norm initial, final = 23.8329 2.95557e-09 Force max component initial, final = 22.3045 2.71031e-09 Final line search alpha, max atom move = 1 2.71031e-09 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1824 | 3.1824 | 3.1824 | 0.0 | 71.93 Neigh | 0.46033 | 0.46033 | 0.46033 | 0.0 | 10.40 Comm | 0.19143 | 0.19143 | 0.19143 | 0.0 | 4.33 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.018078 | 0.018078 | 0.018078 | 0.0 | 0.41 Other | | 0.572 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 193 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 : 1312477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312477 -2598.4841 -2598.4841 11434.904 -3814.1963 3570.485 34548.425 -2598.4841 0 1312500 -2598.6045 -2598.6045 -7853.0622 -6094.75 -13954.796 -3509.6409 -2598.6045 0 1312600 -2598.6177 -2598.6177 128.64568 -25.529828 -137.10065 548.5675 -2598.6177 0 1312700 -2598.6178 -2598.6178 21.425673 7.1925607 -31.156079 88.240537 -2598.6178 0 1312800 -2598.6178 -2598.6178 21.023774 -6.539923 22.04968 47.561565 -2598.6178 0 1312900 -2598.6178 -2598.6178 -4.8096334 -13.15239 4.8225747 -6.0990847 -2598.6178 0 1313000 -2598.6178 -2598.6178 0.81166216 1.4435336 -0.79490488 1.7863578 -2598.6178 0 1313100 -2598.6178 -2598.6178 0.011623201 0.0087371014 0.0064380996 0.019694401 -2598.6178 0 1313200 -2598.6178 -2598.6178 -4.2471653e-06 -0.0021980108 0.0023038716 -0.00011860234 -2598.6178 0 1313300 -2598.6178 -2598.6178 2.3017098e-08 3.180444e-07 -2.2322992e-07 -2.5763191e-08 -2598.6178 0 1313331 -2598.6178 -2598.6178 3.8227379e-08 -1.3136552e-07 -2.5635771e-08 2.7168343e-07 -2598.6178 0 Loop time of 3.32281 on 1 procs for 854 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 = -2598.48410302 -2598.61780098 -2598.61780098 Force two-norm initial, final = 24.6928 2.38647e-10 Force max component initial, final = 23.1017 1.81658e-10 Final line search alpha, max atom move = 1 1.81658e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.395 | 2.395 | 2.395 | 0.0 | 72.08 Neigh | 0.40552 | 0.40552 | 0.40552 | 0.0 | 12.20 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 2.79 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.03 Other | | 0.4285 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 186 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 : 1313331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313331 -2597.1762 -2597.1762 11066.502 -3420.9836 3273.2796 33347.21 -2597.1762 0 1313400 -2597.2938 -2597.2938 34.595201 -857.55804 138.15784 823.18581 -2597.2938 0 1313500 -2597.2967 -2597.2967 -12.310729 3.0885825 -30.603756 -9.4170136 -2597.2967 0 1313600 -2597.2968 -2597.2968 -75.299681 58.317 -25.236751 -258.97929 -2597.2968 0 1313700 -2597.2968 -2597.2968 7.5877051 19.473181 11.787614 -8.4976786 -2597.2968 0 1313800 -2597.2968 -2597.2968 0.463605 0.67942411 -0.05518441 0.7665753 -2597.2968 0 1313900 -2597.2968 -2597.2968 -0.15293085 -0.3277593 -0.047963724 -0.083069517 -2597.2968 0 1314000 -2597.2968 -2597.2968 0.010913909 0.0097619138 0.015265417 0.0077143961 -2597.2968 0 1314019 -2597.2968 -2597.2968 -0.008614905 -0.013212093 0.0015483026 -0.014180925 -2597.2968 0 Loop time of 2.7798 on 1 procs for 688 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 = -2597.17620483 -2597.29676569 -2597.29676569 Force two-norm initial, final = 23.7557 1.31965e-05 Force max component initial, final = 22.3076 9.48596e-06 Final line search alpha, max atom move = 1 9.48596e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9213 | 1.9213 | 1.9213 | 0.0 | 69.12 Neigh | 0.52587 | 0.52587 | 0.52587 | 0.0 | 18.92 Comm | 0.078446 | 0.078446 | 0.078446 | 0.0 | 2.82 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.03 Other | | 0.2531 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 190 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 : 1314019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314019 -2596.0381 -2596.0381 9666.9254 -3230.3159 2827.985 29403.107 -2596.0381 0 1314100 -2596.1323 -2596.1323 -73.335112 -74.214346 -417.69039 271.8994 -2596.1323 0 1314200 -2596.1329 -2596.1329 -102.59453 -34.425086 -284.50089 11.142402 -2596.1329 0 1314300 -2596.133 -2596.133 -4.4633427 17.869732 -18.00602 -13.25374 -2596.133 0 1314400 -2596.133 -2596.133 -0.8495897 -0.69027746 -0.92182417 -0.93666745 -2596.133 0 1314500 -2596.133 -2596.133 -0.1665734 1.0700613 0.10096615 -1.6707476 -2596.133 0 1314600 -2596.133 -2596.133 -1.8026379 -4.5031785 1.2145512 -2.1192864 -2596.133 0 1314700 -2596.133 -2596.133 -0.34378691 -0.61440891 -0.41359408 -0.0033577347 -2596.133 0 1314800 -2596.133 -2596.133 0.013785025 -0.062887271 -0.032612706 0.13685505 -2596.133 0 1314803 -2596.133 -2596.133 -0.01255854 0.029613526 -0.11616384 0.048874694 -2596.133 0 Loop time of 3.17332 on 1 procs for 784 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 = -2596.03808202 -2596.13295827 -2596.13295827 Force two-norm initial, final = 20.9609 9.14121e-05 Force max component initial, final = 19.6772 7.77644e-05 Final line search alpha, max atom move = 1 7.77644e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1553 | 2.1553 | 2.1553 | 0.0 | 67.92 Neigh | 0.62173 | 0.62173 | 0.62173 | 0.0 | 19.59 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 4.15 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.2634 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 229 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 : 1314803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314803 -2595.0912 -2595.0912 8121.3139 -2741.3257 2304.7716 24800.496 -2595.0912 0 1314900 -2595.1586 -2595.1586 205.74322 248.18353 -283.07705 652.12319 -2595.1586 0 1315000 -2595.1588 -2595.1588 -19.7234 -26.171031 -0.65992801 -32.33924 -2595.1588 0 1315100 -2595.1588 -2595.1588 4.6439013 4.2878016 4.4651629 5.1787394 -2595.1588 0 1315200 -2595.1588 -2595.1588 2.0767696 4.6213592 -0.085236359 1.6941861 -2595.1588 0 1315300 -2595.1588 -2595.1588 0.1969399 1.2478776 -0.55591793 -0.10114001 -2595.1588 0 1315400 -2595.1588 -2595.1588 0.070230358 0.019132913 -0.18010918 0.37166734 -2595.1588 0 1315500 -2595.1588 -2595.1588 0.031672393 -0.020018614 0.16149683 -0.046461036 -2595.1588 0 1315600 -2595.1588 -2595.1588 -3.2348901e-06 8.8881945e-05 7.2375682e-05 -0.0001709623 -2595.1588 0 1315661 -2595.1588 -2595.1588 7.1003571e-06 3.6435872e-06 6.9001731e-06 1.0757311e-05 -2595.1588 0 Loop time of 3.23679 on 1 procs for 858 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 = -2595.09117049 -2595.15884459 -2595.15884459 Force two-norm initial, final = 17.6633 8.90942e-09 Force max component initial, final = 16.6031 7.20156e-09 Final line search alpha, max atom move = 1 7.20156e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3579 | 2.3579 | 2.3579 | 0.0 | 72.85 Neigh | 0.46309 | 0.46309 | 0.46309 | 0.0 | 14.31 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 4.46 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.2701 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 191 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 : 1315661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315661 -2594.3444 -2594.3444 6417.382 -2214.7869 1811.3995 19655.534 -2594.3444 0 1315700 -2594.3853 -2594.3853 685.96574 1420.6619 483.61235 153.62302 -2594.3853 0 1315800 -2594.3874 -2594.3874 4.4803799 -2.4265896 162.69387 -146.82614 -2594.3874 0 1315900 -2594.3874 -2594.3874 6.6448175 12.263562 1.9140487 5.756842 -2594.3874 0 1316000 -2594.3874 -2594.3874 12.028559 14.796759 2.7103457 18.578573 -2594.3874 0 1316100 -2594.3874 -2594.3874 0.095802858 0.22994141 0.23711046 -0.1796433 -2594.3874 0 1316166 -2594.3874 -2594.3874 -0.13116359 -0.29115681 0.10076837 -0.20310233 -2594.3874 0 Loop time of 2.09375 on 1 procs for 505 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 = -2594.34442313 -2594.38741571 -2594.38741571 Force two-norm initial, final = 13.9958 0.000318126 Force max component initial, final = 13.1629 0.000195039 Final line search alpha, max atom move = 1 0.000195039 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3545 | 1.3545 | 1.3545 | 0.0 | 64.69 Neigh | 0.3911 | 0.3911 | 0.3911 | 0.0 | 18.68 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 5.58 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.03 Other | | 0.2306 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 171 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 : 1316166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316166 -2593.7986 -2593.7986 4653.1217 -1819.9761 1294.8884 14484.453 -2593.7986 0 1316200 -2593.8207 -2593.8207 91.731729 -491.64405 194.29858 572.54066 -2593.8207 0 1316300 -2593.8219 -2593.8219 -24.947072 -12.056316 -53.559727 -9.2251715 -2593.8219 0 1316400 -2593.8219 -2593.8219 5.062345 -8.0333101 19.318909 3.9014365 -2593.8219 0 1316500 -2593.8219 -2593.8219 -2.7582886 -1.5144792 -5.2445345 -1.5158521 -2593.8219 0 1316600 -2593.8219 -2593.8219 0.0032846176 0.12992762 -0.029173619 -0.090900152 -2593.8219 0 1316700 -2593.8219 -2593.8219 0.022786337 0.010929516 0.024157519 0.033271977 -2593.8219 0 1316800 -2593.8219 -2593.8219 -0.002204181 -0.0021763994 -0.0019751109 -0.0024610326 -2593.8219 0 1316900 -2593.8219 -2593.8219 1.6383272e-06 1.5837635e-06 2.8532472e-06 4.7797074e-07 -2593.8219 0 1316985 -2593.8219 -2593.8219 2.6942886e-07 9.6974528e-07 1.8256488e-07 -3.4402359e-07 -2593.8219 0 Loop time of 3.10788 on 1 procs for 819 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 = -2593.79863594 -2593.82194068 -2593.82194068 Force two-norm initial, final = 10.3146 7.09604e-10 Force max component initial, final = 9.70247 6.49728e-10 Final line search alpha, max atom move = 1 6.49728e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2808 | 2.2808 | 2.2808 | 0.0 | 73.39 Neigh | 0.34213 | 0.34213 | 0.34213 | 0.0 | 11.01 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 4.25 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.03 Other | | 0.3517 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 159 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 : 1316985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316985 -2593.4534 -2593.4534 2999.2472 -1101.3839 875.28891 9223.8365 -2593.4534 0 1317000 -2593.4614 -2593.4614 -2342.1923 -782.56083 -5833.988 -410.02801 -2593.4614 0 1317100 -2593.463 -2593.463 -7.7580247 -17.519243 -29.475366 23.720535 -2593.463 0 1317200 -2593.463 -2593.463 1.764309 2.8677224 2.6108836 -0.18567891 -2593.463 0 1317300 -2593.463 -2593.463 -0.79300169 3.2643521 0.27886436 -5.9222215 -2593.463 0 1317400 -2593.463 -2593.463 -0.27554821 0.092760603 -0.30661609 -0.61278913 -2593.463 0 1317481 -2593.463 -2593.463 0.5374521 0.55610455 0.34132689 0.71492487 -2593.463 0 Loop time of 1.99324 on 1 procs for 496 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 = -2593.45342855 -2593.46296768 -2593.46296768 Force two-norm initial, final = 6.562 0.000801271 Force max component initial, final = 6.17981 0.000478986 Final line search alpha, max atom move = 1 0.000478986 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 69.70 Neigh | 0.30963 | 0.30963 | 0.30963 | 0.0 | 15.53 Comm | 0.057074 | 0.057074 | 0.057074 | 0.0 | 2.86 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.03 Other | | 0.2364 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 120 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 : 1317481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317481 -2593.3059 -2593.3059 1386.8563 -260.19931 428.13329 3992.6348 -2593.3059 0 1317500 -2593.3075 -2593.3075 -514.00348 -1276.6591 -295.13137 29.779999 -2593.3075 0 1317600 -2593.3077 -2593.3077 6.1420533 13.814074 -0.8473679 5.4594541 -2593.3077 0 1317700 -2593.3077 -2593.3077 4.2302417 2.5488929 5.269142 4.8726902 -2593.3077 0 1317800 -2593.3077 -2593.3077 -1.5835963 -1.945802 -1.5248543 -1.2801327 -2593.3077 0 1317900 -2593.3077 -2593.3077 0.0089200626 0.006926398 0.0099892895 0.0098445002 -2593.3077 0 1318000 -2593.3077 -2593.3077 5.21959e-06 -2.1641645e-05 8.7077629e-05 -4.9777214e-05 -2593.3077 0 1318100 -2593.3077 -2593.3077 -3.355177e-05 -3.5558134e-05 -3.0188261e-05 -3.4908916e-05 -2593.3077 0 1318200 -2593.3077 -2593.3077 7.7313857e-07 8.104336e-07 8.529908e-07 6.559913e-07 -2593.3077 0 1318215 -2593.3077 -2593.3077 2.908289e-07 -5.3064314e-07 -6.0544087e-07 2.0085707e-06 -2593.3077 0 Loop time of 2.6716 on 1 procs for 734 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 = -2593.30588155 -2593.3076966 -2593.3076966 Force two-norm initial, final = 2.83011 1.51513e-09 Force max component initial, final = 2.67533 1.34588e-09 Final line search alpha, max atom move = 1 1.34588e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1371 | 2.1371 | 2.1371 | 0.0 | 79.99 Neigh | 0.17737 | 0.17737 | 0.17737 | 0.0 | 6.64 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 3.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.03 Other | | 0.2536 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318215 -2593.3557 -2593.3557 -468.70225 23.826309 -134.44415 -1295.4889 -2593.3557 0 1318300 -2593.3558 -2593.3558 5.0211388 51.962149 -50.687421 13.788689 -2593.3558 0 1318400 -2593.3558 -2593.3558 -1.3043203 -7.2027908 -5.2467255 8.5365554 -2593.3558 0 1318500 -2593.3558 -2593.3558 -0.68514545 -1.3685816 -1.8105969 1.1237421 -2593.3558 0 1318600 -2593.3558 -2593.3558 0.85842346 2.4739568 -0.11262162 0.2139352 -2593.3558 0 1318620 -2593.3558 -2593.3558 0.1161288 0.10931461 0.095085883 0.1439859 -2593.3558 0 Loop time of 1.44139 on 1 procs for 405 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 = -2593.35566832 -2593.35583921 -2593.35583921 Force two-norm initial, final = 0.909119 0.000181489 Force max component initial, final = 0.868115 9.64857e-05 Final line search alpha, max atom move = 1 9.64857e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 73.87 Neigh | 0.16718 | 0.16718 | 0.16718 | 0.0 | 11.60 Comm | 0.051409 | 0.051409 | 0.051409 | 0.0 | 3.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.03 Other | | 0.1575 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318620 -2593.6028 -2593.6028 -1902.6979 866.85793 -532.47606 -6042.4755 -2593.6028 0 1318700 -2593.6072 -2593.6072 -231.30184 -479.11829 -245.43232 30.64508 -2593.6072 0 1318800 -2593.6072 -2593.6072 -35.503945 -53.115014 -0.66238256 -52.734439 -2593.6072 0 1318900 -2593.6072 -2593.6072 -0.97765498 -4.2734394 0.053227246 1.2872473 -2593.6072 0 1319000 -2593.6072 -2593.6072 -9.8775263 -5.8820543 -8.3168824 -15.433642 -2593.6072 0 1319100 -2593.6072 -2593.6072 -0.023990896 -0.079499179 0.017634435 -0.010107945 -2593.6072 0 1319150 -2593.6072 -2593.6072 0.001104644 0.0021183547 0.00048131537 0.0007142618 -2593.6072 0 Loop time of 2.01962 on 1 procs for 530 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 = -2593.60281698 -2593.60722353 -2593.60722353 Force two-norm initial, final = 4.31377 1.99039e-06 Force max component initial, final = 4.04902 1.41936e-06 Final line search alpha, max atom move = 1 1.41936e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 73.17 Neigh | 0.24907 | 0.24907 | 0.24907 | 0.0 | 12.33 Comm | 0.04185 | 0.04185 | 0.04185 | 0.0 | 2.07 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.03 Other | | 0.25 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319150 -2594.0487 -2594.0487 -3577.1405 1321.2598 -1064.1542 -10988.527 -2594.0487 0 1319200 -2594.0627 -2594.0627 440.33803 156.44107 740.99532 423.57769 -2594.0627 0 1319300 -2594.0633 -2594.0633 13.263769 -13.191317 53.778675 -0.79605101 -2594.0633 0 1319400 -2594.0633 -2594.0633 -10.229079 -14.933119 13.094142 -28.848258 -2594.0633 0 1319500 -2594.0633 -2594.0633 2.7717651 7.0641806 -0.55616849 1.8072832 -2594.0633 0 1319600 -2594.0633 -2594.0633 0.46059549 1.0573386 -0.78247313 1.106921 -2594.0633 0 1319650 -2594.0633 -2594.0633 0.17952809 0.66210135 -0.11856733 -0.0049497308 -2594.0633 0 Loop time of 2.11048 on 1 procs for 500 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 = -2594.04872002 -2594.06326337 -2594.06326337 Force two-norm initial, final = 7.81878 0.000487569 Force max component initial, final = 7.36271 0.000443554 Final line search alpha, max atom move = 1 0.000443554 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3986 | 1.3986 | 1.3986 | 0.0 | 66.27 Neigh | 0.40701 | 0.40701 | 0.40701 | 0.0 | 19.29 Comm | 0.057448 | 0.057448 | 0.057448 | 0.0 | 2.72 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.03 Other | | 0.2467 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 156 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 : 1319650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319650 -2594.6946 -2594.6946 -5075.2019 1772.8569 -1399.9184 -15598.544 -2594.6946 0 1319700 -2594.7231 -2594.7231 -60.284362 -707.6947 -755.33608 1282.1777 -2594.7231 0 1319800 -2594.7247 -2594.7247 -191.72565 -92.304203 -218.33026 -264.54249 -2594.7247 0 1319900 -2594.7247 -2594.7247 -3.504085 -4.3304546 -2.110131 -4.0716695 -2594.7247 0 1320000 -2594.7247 -2594.7247 -40.587575 -45.813232 -3.3645459 -72.584946 -2594.7247 0 1320100 -2594.7247 -2594.7247 0.39230978 0.59319053 -0.013352476 0.59709128 -2594.7247 0 1320200 -2594.7247 -2594.7247 0.85265583 1.3898501 0.86853607 0.2995813 -2594.7247 0 1320300 -2594.7247 -2594.7247 0.18652499 0.18070166 0.032547822 0.34632548 -2594.7247 0 1320330 -2594.7247 -2594.7247 0.050642625 -0.19012713 0.29000789 0.052047121 -2594.7247 0 Loop time of 2.71323 on 1 procs for 680 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 = -2594.69463404 -2594.72474114 -2594.72474114 Force two-norm initial, final = 11.09 0.000322223 Force max component initial, final = 10.4499 0.000194245 Final line search alpha, max atom move = 1 0.000194245 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8626 | 1.8626 | 1.8626 | 0.0 | 68.65 Neigh | 0.45629 | 0.45629 | 0.45629 | 0.0 | 16.82 Comm | 0.085292 | 0.085292 | 0.085292 | 0.0 | 3.14 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.03 Other | | 0.3081 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 180 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 : 1320330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320330 -2595.5417 -2595.5417 -6508.8849 2093.7387 -1811.4902 -19808.903 -2595.5417 0 1320400 -2595.591 -2595.591 301.87895 2352.3329 751.63254 -2198.3286 -2595.591 0 1320500 -2595.5916 -2595.5916 -32.342393 -7.0886479 -74.802986 -15.135543 -2595.5916 0 1320600 -2595.5917 -2595.5917 16.429126 6.5332662 31.939219 10.814894 -2595.5917 0 1320700 -2595.5917 -2595.5917 -1.5672939 -1.2953744 -1.5500376 -1.8564697 -2595.5917 0 1320800 -2595.5917 -2595.5917 0.02832418 -0.092616538 0.056557619 0.12103146 -2595.5917 0 1320853 -2595.5917 -2595.5917 -0.065592262 -0.05630086 -0.078718789 -0.061757136 -2595.5917 0 Loop time of 2.21844 on 1 procs for 523 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 = -2595.54169834 -2595.59165966 -2595.59165966 Force two-norm initial, final = 14.0888 0.000139414 Force max component initial, final = 13.2676 5.27106e-05 Final line search alpha, max atom move = 1 5.27106e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5118 | 1.5118 | 1.5118 | 0.0 | 68.15 Neigh | 0.41593 | 0.41593 | 0.41593 | 0.0 | 18.75 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 5.22 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.03 Other | | 0.174 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 170 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 : 1320853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320853 -2596.5842 -2596.5842 -7733.9026 2589.5275 -2160.5985 -23630.637 -2596.5842 0 1320900 -2596.6546 -2596.6546 -1245.3947 -339.45838 -3160.1246 -236.60108 -2596.6546 0 1321000 -2596.6574 -2596.6574 45.85899 26.069441 93.924786 17.582743 -2596.6574 0 1321100 -2596.6574 -2596.6574 8.203098 -6.7827887 10.300335 21.091748 -2596.6574 0 1321200 -2596.6574 -2596.6574 -12.777538 -23.798878 -8.219704 -6.3140305 -2596.6574 0 1321300 -2596.6574 -2596.6574 1.8619534 2.1785291 1.7950328 1.6122982 -2596.6574 0 1321400 -2596.6574 -2596.6574 -0.89282533 -1.0091401 -0.8984587 -0.77087723 -2596.6574 0 1321500 -2596.6574 -2596.6574 0.98310075 0.25325533 1.1997214 1.4963255 -2596.6574 0 1321531 -2596.6574 -2596.6574 -0.54081239 -0.6733037 -0.10218257 -0.8469509 -2596.6574 0 Loop time of 2.73173 on 1 procs for 678 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 = -2596.58421766 -2596.65739529 -2596.65739529 Force two-norm initial, final = 16.8264 0.000755561 Force max component initial, final = 15.8228 0.000567117 Final line search alpha, max atom move = 1 0.000567117 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9674 | 1.9674 | 1.9674 | 0.0 | 72.02 Neigh | 0.46764 | 0.46764 | 0.46764 | 0.0 | 17.12 Comm | 0.092256 | 0.092256 | 0.092256 | 0.0 | 3.38 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Other | | 0.2034 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 181 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 : 1321531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321531 -2597.8037 -2597.8037 -8788.0451 2869.7676 -2457.5981 -26776.305 -2597.8037 0 1321600 -2597.8975 -2597.8975 -620.37223 1065.3808 -1429.1174 -1497.3801 -2597.8975 0 1321700 -2597.8998 -2597.8998 -185.08963 -221.86556 -104.42356 -228.97977 -2597.8998 0 1321800 -2597.8999 -2597.8999 29.155989 44.465567 55.050085 -12.047684 -2597.8999 0 1321900 -2597.8999 -2597.8999 0.18215472 1.0783837 0.28045368 -0.81237325 -2597.8999 0 1322000 -2597.8999 -2597.8999 0.013159349 -0.065687381 0.77993297 -0.67476754 -2597.8999 0 1322073 -2597.8999 -2597.8999 0.011599252 0.0037285761 0.017682834 0.013386345 -2597.8999 0 Loop time of 2.21508 on 1 procs for 542 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 = -2597.80366863 -2597.8998812 -2597.8998812 Force two-norm initial, final = 19.078 1.57784e-05 Force max component initial, final = 17.9229 1.18322e-05 Final line search alpha, max atom move = 1 1.18322e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 66.23 Neigh | 0.42556 | 0.42556 | 0.42556 | 0.0 | 19.21 Comm | 0.08884 | 0.08884 | 0.08884 | 0.0 | 4.01 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.03 Other | | 0.2328 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62683 ave 62683 max 62683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62683 Ave neighs/atom = 540.371 Neighbor list builds = 180 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 : 1322073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322073 -2599.159 -2599.159 -9709.3384 2927.4387 -2760.1403 -29295.314 -2599.159 0 1322100 -2599.2636 -2599.2636 -2303.1945 -3138.2286 -981.22642 -2790.1285 -2599.2636 0 1322200 -2599.2739 -2599.2739 -512.53048 -875.21054 -57.897012 -604.4839 -2599.2739 0 1322300 -2599.2742 -2599.2742 4.9146073 25.278038 -6.8340029 -3.7002128 -2599.2742 0 1322400 -2599.2742 -2599.2742 -7.4612913 -12.875945 -0.95709869 -8.5508305 -2599.2742 0 1322500 -2599.2742 -2599.2742 -4.9429135 -13.101061 -5.623379 3.8956994 -2599.2742 0 1322600 -2599.2742 -2599.2742 -0.17263208 0.68172585 -1.1049218 -0.094700304 -2599.2742 0 1322690 -2599.2742 -2599.2742 0.24944855 -0.19566899 0.34185993 0.60215471 -2599.2742 0 Loop time of 2.50472 on 1 procs for 617 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 = -2599.15902728 -2599.2742034 -2599.2742034 Force two-norm initial, final = 20.8488 0.00050297 Force max component initial, final = 19.6015 0.000402922 Final line search alpha, max atom move = 1 0.000402922 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6685 | 1.6685 | 1.6685 | 0.0 | 66.62 Neigh | 0.53975 | 0.53975 | 0.53975 | 0.0 | 21.55 Comm | 0.073882 | 0.073882 | 0.073882 | 0.0 | 2.95 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.03 Other | | 0.2216 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62819 ave 62819 max 62819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62819 Ave neighs/atom = 541.543 Neighbor list builds = 182 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 : 1322690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322690 -2600.5715 -2600.5715 -9913.6265 2813.2435 -3094.6399 -29459.483 -2600.5715 0 1322700 -2600.6647 -2600.6647 -9441.0418 -8260.0527 -18474.205 -1588.8678 -2600.6647 0 1322800 -2600.6904 -2600.6904 18.831804 581.1749 268.26858 -792.94806 -2600.6904 0 1322900 -2600.691 -2600.691 17.033063 24.308096 13.521351 13.269743 -2600.691 0 1323000 -2600.691 -2600.691 -2.5738161 -13.13811 -1.6504421 7.0671042 -2600.691 0 1323100 -2600.691 -2600.691 0.062429911 -1.2917815 1.0674553 0.41161587 -2600.691 0 1323200 -2600.691 -2600.691 1.1462689 1.42575 1.3732834 0.63977346 -2600.691 0 1323300 -2600.691 -2600.691 -0.082978399 -0.097481215 0.1242105 -0.27566448 -2600.691 0 1323400 -2600.691 -2600.691 0.0084153603 0.027147018 -0.042253681 0.040352744 -2600.691 0 1323467 -2600.691 -2600.691 -0.0092192488 -0.0099128243 -0.0095661371 -0.008178785 -2600.691 0 Loop time of 2.63675 on 1 procs for 777 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 = -2600.57146634 -2600.69104913 -2600.69104913 Force two-norm initial, final = 21.004 1.21164e-05 Force max component initial, final = 19.7033 6.62635e-06 Final line search alpha, max atom move = 1 6.62635e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8946 | 1.8946 | 1.8946 | 0.0 | 71.85 Neigh | 0.3636 | 0.3636 | 0.3636 | 0.0 | 13.79 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 4.34 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.03 Other | | 0.2629 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 226 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 : 1323467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323467 -2601.9 -2601.9 -9074.3047 2638.651 -3036.0022 -26825.563 -2601.9 0 1323500 -2601.9936 -2601.9936 266.17059 336.18994 572.82333 -110.5015 -2601.9936 0 1323600 -2602.0004 -2602.0004 -339.16781 -171.79875 -1182.823 337.1183 -2602.0004 0 1323700 -2602.0007 -2602.0007 19.503893 14.469159 34.275255 9.7672645 -2602.0007 0 1323800 -2602.0007 -2602.0007 -2.2538177 -3.3496899 0.48424253 -3.8960058 -2602.0007 0 1323900 -2602.0007 -2602.0007 0.16705988 -0.82802313 2.1988679 -0.86966515 -2602.0007 0 1324000 -2602.0007 -2602.0007 0.88275892 1.2715003 1.2890344 0.087742119 -2602.0007 0 1324035 -2602.0007 -2602.0007 -0.20703975 -0.38960351 -0.50515511 0.27363937 -2602.0007 0 Loop time of 2.21829 on 1 procs for 568 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 = -2601.89997108 -2602.00071318 -2602.00071318 Force two-norm initial, final = 19.1696 0.000514257 Force max component initial, final = 17.9342 0.000337624 Final line search alpha, max atom move = 1 0.000337624 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 67.39 Neigh | 0.41115 | 0.41115 | 0.41115 | 0.0 | 18.53 Comm | 0.088062 | 0.088062 | 0.088062 | 0.0 | 3.97 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.016307 | 0.016307 | 0.016307 | 0.0 | 0.74 Other | | 0.2077 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 212 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 : 1324035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324035 -2602.937 -2602.937 -6891.4574 2198.6121 -2564.4139 -20308.57 -2602.937 0 1324100 -2602.9935 -2602.9935 -510.90368 -1115.2257 -1068.9805 651.49511 -2602.9935 0 1324200 -2602.9949 -2602.9949 151.60612 494.32748 -252.76547 213.25635 -2602.9949 0 1324300 -2602.9949 -2602.9949 9.0558524 -1.9757052 18.813201 10.330061 -2602.9949 0 1324400 -2602.9949 -2602.9949 -2.5957728 -1.8863933 -9.634258 3.733333 -2602.9949 0 1324500 -2602.9949 -2602.9949 -2.0778981 -2.5176315 -1.7083158 -2.0077471 -2602.9949 0 1324600 -2602.9949 -2602.9949 -0.036107675 0.044233745 0.044503438 -0.19706021 -2602.9949 0 1324700 -2602.9949 -2602.9949 0.0039260758 0.0036328717 -0.021545915 0.029691271 -2602.9949 0 1324800 -2602.9949 -2602.9949 5.1917228e-07 -3.2669048e-05 -1.8704597e-05 5.2931163e-05 -2602.9949 0 1324810 -2602.9949 -2602.9949 -0.00013873614 -0.0001338074 -0.0001462649 -0.00013613612 -2602.9949 0 Loop time of 2.80994 on 1 procs for 775 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 = -2602.93695228 -2602.99488003 -2602.99488003 Force two-norm initial, final = 14.5659 2.25684e-07 Force max component initial, final = 13.5723 9.7731e-08 Final line search alpha, max atom move = 1 9.7731e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9085 | 1.9085 | 1.9085 | 0.0 | 67.92 Neigh | 0.5352 | 0.5352 | 0.5352 | 0.0 | 19.05 Comm | 0.12261 | 0.12261 | 0.12261 | 0.0 | 4.36 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.03 Other | | 0.2425 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 1324810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324810 -2603.438 -2603.438 -3242.9228 1488.5714 -1624.169 -9593.1706 -2603.438 0 1324900 -2603.4504 -2603.4504 -164.59786 -541.22075 -499.93509 547.36226 -2603.4504 0 1325000 -2603.4505 -2603.4505 -3.1844404 -16.63881 -18.116201 25.20169 -2603.4505 0 1325100 -2603.4505 -2603.4505 -11.973516 5.8807866 -25.814187 -15.987147 -2603.4505 0 1325200 -2603.4505 -2603.4505 2.3374607 5.1855477 -2.7506007 4.577435 -2603.4505 0 1325259 -2603.4505 -2603.4505 0.033237171 -0.10752912 -0.0045148396 0.21175547 -2603.4505 0 Loop time of 1.62291 on 1 procs for 449 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 = -2603.43795973 -2603.45052191 -2603.45052191 Force two-norm initial, final = 6.95565 0.000172012 Force max component initial, final = 6.40949 0.000141485 Final line search alpha, max atom move = 1 0.000141485 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 71.45 Neigh | 0.21594 | 0.21594 | 0.21594 | 0.0 | 13.31 Comm | 0.065814 | 0.065814 | 0.065814 | 0.0 | 4.06 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.03 Other | | 0.1809 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 128 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 : 1325259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325259 -2603.233 -2603.233 1603.4833 599.71169 -353.99416 4564.7323 -2603.233 0 1325300 -2603.2355 -2603.2355 -348.57377 -356.81295 -33.782177 -655.12618 -2603.2355 0 1325400 -2603.2357 -2603.2357 -0.015386274 10.263312 -20.359176 10.049705 -2603.2357 0 1325500 -2603.2357 -2603.2357 2.5937815 1.4616314 4.0655366 2.2541764 -2603.2357 0 1325600 -2603.2357 -2603.2357 0.097394352 0.11977896 0.17003926 0.0023648381 -2603.2357 0 1325658 -2603.2357 -2603.2357 -0.65044805 -0.43451556 -1.2130655 -0.30376311 -2603.2357 0 Loop time of 1.47965 on 1 procs for 399 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 = -2603.2329927 -2603.23567295 -2603.23567295 Force two-norm initial, final = 3.26733 0.000888999 Force max component initial, final = 3.04948 0.000810441 Final line search alpha, max atom move = 1 0.000810441 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 71.76 Neigh | 0.28962 | 0.28962 | 0.28962 | 0.0 | 19.57 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 3.20 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.03 Other | | 0.08044 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 110 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 : 1325658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325658 -2602.3501 -2602.3501 6560.261 -311.73103 1021.9727 18970.541 -2602.3501 0 1325700 -2602.3918 -2602.3918 127.66962 346.78956 54.354803 -18.135502 -2602.3918 0 1325800 -2602.3939 -2602.3939 -63.301869 -270.01376 122.28312 -42.174967 -2602.3939 0 1325900 -2602.3941 -2602.3941 2.5020431 -13.964575 3.0958603 18.374844 -2602.3941 0 1326000 -2602.3941 -2602.3941 -19.39382 -51.207383 -20.005472 13.031395 -2602.3941 0 1326100 -2602.3941 -2602.3941 -0.52385258 -0.31122536 0.21568556 -1.4760179 -2602.3941 0 1326200 -2602.3941 -2602.3941 -0.084857259 -0.1005246 -0.10063602 -0.053411162 -2602.3941 0 1326300 -2602.3941 -2602.3941 -0.10421735 -0.093950613 -0.073526978 -0.14517447 -2602.3941 0 1326400 -2602.3941 -2602.3941 -8.2250816e-06 0.0052277209 -0.0041385664 -0.0011138297 -2602.3941 0 1326480 -2602.3941 -2602.3941 7.6053688e-05 0.00021743158 7.6594019e-05 -6.586453e-05 -2602.3941 0 Loop time of 2.74789 on 1 procs for 822 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 = -2602.35005863 -2602.39407849 -2602.39407849 Force two-norm initial, final = 13.459 1.87733e-07 Force max component initial, final = 12.674 1.45309e-07 Final line search alpha, max atom move = 1 1.45309e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9255 | 1.9255 | 1.9255 | 0.0 | 70.07 Neigh | 0.4157 | 0.4157 | 0.4157 | 0.0 | 15.13 Comm | 0.16849 | 0.16849 | 0.16849 | 0.0 | 6.13 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.04 Other | | 0.237 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 196 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 : 1326480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326480 -2601.0105 -2601.0105 10199.566 -1611.7377 2057.7176 30152.718 -2601.0105 0 1326500 -2601.1044 -2601.1044 -1975.6997 -1539.9111 -3184.023 -1203.1649 -2601.1044 0 1326600 -2601.1156 -2601.1156 -136.82676 -310.7358 179.41801 -279.1625 -2601.1156 0 1326700 -2601.1157 -2601.1157 -62.291877 -13.109435 -110.2754 -63.490801 -2601.1157 0 1326800 -2601.1157 -2601.1157 -13.819864 18.279147 -28.59174 -31.146999 -2601.1157 0 1326900 -2601.1157 -2601.1157 2.7133739 1.1742071 4.6744428 2.2914718 -2601.1157 0 1327000 -2601.1157 -2601.1157 -0.02528121 0.0017161157 -0.047644732 -0.029915013 -2601.1157 0 1327100 -2601.1157 -2601.1157 -0.0032059597 0.00077501974 -0.0043255569 -0.006067342 -2601.1157 0 1327200 -2601.1157 -2601.1157 0.00013069285 0.00020589057 0.00010301293 8.3175044e-05 -2601.1157 0 1327272 -2601.1157 -2601.1157 -3.7377127e-07 2.2154552e-06 -1.1945337e-06 -2.1422353e-06 -2601.1157 0 Loop time of 2.33043 on 1 procs for 792 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 = -2601.01052693 -2601.11572983 -2601.11572983 Force two-norm initial, final = 21.4155 2.30672e-09 Force max component initial, final = 20.1492 1.48117e-09 Final line search alpha, max atom move = 1 1.48117e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6876 | 1.6876 | 1.6876 | 0.0 | 72.42 Neigh | 0.35292 | 0.35292 | 0.35292 | 0.0 | 15.14 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 4.72 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.04 Other | | 0.1787 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 172 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 : 1327272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327272 -2599.4821 -2599.4821 12210.79 -2163.3507 2584.724 36210.996 -2599.4821 0 1327300 -2599.6197 -2599.6197 -2244.2417 -2681.9389 -1418.2707 -2632.5155 -2599.6197 0 1327400 -2599.6283 -2599.6283 25.972929 -283.22754 -239.12238 600.26871 -2599.6283 0 1327500 -2599.6287 -2599.6287 11.643932 4.4594099 27.41102 3.0613652 -2599.6287 0 1327600 -2599.6288 -2599.6288 -17.199778 -16.397992 -13.978579 -21.222764 -2599.6288 0 1327700 -2599.6288 -2599.6288 13.561158 45.667628 -7.5448794 2.5607257 -2599.6288 0 1327800 -2599.6288 -2599.6288 0.63796127 0.27588581 0.73938615 0.89861185 -2599.6288 0 1327900 -2599.6288 -2599.6288 0.050847235 0.042890772 0.041669338 0.067981597 -2599.6288 0 1328000 -2599.6288 -2599.6288 3.7414356e-05 0.00013333118 5.5046937e-05 -7.6135048e-05 -2599.6288 0 1328025 -2599.6288 -2599.6288 -0.00025494127 -0.00026950052 -0.00026035534 -0.00023496794 -2599.6288 0 Loop time of 1.93615 on 1 procs for 753 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 = -2599.48205074 -2599.6287629 -2599.6287629 Force two-norm initial, final = 25.7182 3.05663e-07 Force max component initial, final = 24.206 1.80254e-07 Final line search alpha, max atom move = 1 1.80254e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3137 | 1.3137 | 1.3137 | 0.0 | 67.85 Neigh | 0.35879 | 0.35879 | 0.35879 | 0.0 | 18.53 Comm | 0.064463 | 0.064463 | 0.064463 | 0.0 | 3.33 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.05 Other | | 0.198 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 215 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 : 1328025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328025 -2597.9617 -2597.9617 12530.057 -2798.1933 2737.1224 37651.242 -2597.9617 0 1328100 -2598.1164 -2598.1164 -259.39728 -349.43035 -269.85812 -158.90337 -2598.1164 0 1328200 -2598.1172 -2598.1172 10.070325 -3.0251789 -23.105346 56.341499 -2598.1172 0 1328300 -2598.1172 -2598.1172 2.6721581 5.3210171 21.600591 -18.905134 -2598.1172 0 1328400 -2598.1172 -2598.1172 2.6516241 -9.1152612 10.974914 6.0952199 -2598.1172 0 1328500 -2598.1172 -2598.1172 0.6436294 0.58465419 0.57217451 0.77405949 -2598.1172 0 1328600 -2598.1172 -2598.1172 1.5425036 0.62129844 1.5515408 2.4546714 -2598.1172 0 1328639 -2598.1172 -2598.1172 -0.87289447 -1.6122209 -0.82850456 -0.17795799 -2598.1172 0 Loop time of 1.73434 on 1 procs for 614 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 = -2597.96165991 -2598.11720912 -2598.11720912 Force two-norm initial, final = 26.7498 0.00153693 Force max component initial, final = 25.1794 0.00107879 Final line search alpha, max atom move = 1 0.00107879 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 63.34 Neigh | 0.36111 | 0.36111 | 0.36111 | 0.0 | 20.82 Comm | 0.080064 | 0.080064 | 0.080064 | 0.0 | 4.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1934 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 226 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 : 1328639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328639 -2598.8741 -2598.8741 -5803.0438 -1218.901 1150.4555 -17340.686 -2598.8741 0 1328700 -2598.9124 -2598.9124 69.423243 491.7812 -333.40089 49.889419 -2598.9124 0 1328800 -2598.9132 -2598.9132 -35.738282 -39.290096 -77.329153 9.4044023 -2598.9132 0 1328900 -2598.9133 -2598.9133 -10.617699 -11.517234 -13.244057 -7.0918061 -2598.9133 0 1329000 -2598.9133 -2598.9133 0.35816617 1.1995957 -3.170991 3.0458938 -2598.9133 0 1329100 -2598.9133 -2598.9133 -0.65686485 -1.7741224 -1.6230121 1.42654 -2598.9133 0 1329155 -2598.9133 -2598.9133 0.47601871 0.64369179 0.52602934 0.25833498 -2598.9133 0 Loop time of 1.28018 on 1 procs for 516 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 = -2598.87408325 -2598.91325787 -2598.91325787 Force two-norm initial, final = 12.3025 0.000612829 Force max component initial, final = 11.6018 0.000430565 Final line search alpha, max atom move = 1 0.000430565 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94859 | 0.94859 | 0.94859 | 0.0 | 74.10 Neigh | 0.16927 | 0.16927 | 0.16927 | 0.0 | 13.22 Comm | 0.057894 | 0.057894 | 0.057894 | 0.0 | 4.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.05 Other | | 0.1037 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 144 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 : 1329155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329155 -2597.3879 -2597.3879 11378.826 -3640.57 3146.5802 34630.468 -2597.3879 0 1329200 -2597.5168 -2597.5168 76.729336 41.340831 243.93096 -55.083783 -2597.5168 0 1329300 -2597.5206 -2597.5206 -141.0337 313.43779 -216.36476 -520.17413 -2597.5206 0 1329400 -2597.5207 -2597.5207 1.6205006 -9.287366 2.4542639 11.694604 -2597.5207 0 1329500 -2597.5207 -2597.5207 -2.7379533 2.7749831 -2.5907185 -8.3981245 -2597.5207 0 1329600 -2597.5207 -2597.5207 0.47145444 2.8495059 0.13122134 -1.5663639 -2597.5207 0 1329700 -2597.5207 -2597.5207 0.095425278 0.17243668 0.016946757 0.096892398 -2597.5207 0 1329800 -2597.5207 -2597.5207 0.0048486782 -0.0024321698 0.014921371 0.0020568334 -2597.5207 0 1329900 -2597.5207 -2597.5207 0.00057585763 0.00052896345 0.0006390417 0.00055956775 -2597.5207 0 1329922 -2597.5207 -2597.5207 -4.0028985e-06 -6.9466184e-06 4.1550276e-05 -4.6612353e-05 -2597.5207 0 Loop time of 2.20235 on 1 procs for 767 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 = -2597.38785537 -2597.52073137 -2597.52073137 Force two-norm initial, final = 24.6969 4.43099e-08 Force max component initial, final = 23.1641 3.11773e-08 Final line search alpha, max atom move = 1 3.11773e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5635 | 1.5635 | 1.5635 | 0.0 | 70.99 Neigh | 0.32435 | 0.32435 | 0.32435 | 0.0 | 14.73 Comm | 0.091589 | 0.091589 | 0.091589 | 0.0 | 4.16 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.04 Other | | 0.2219 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 188 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 : 1329922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329922 -2596.1614 -2596.1614 10380.279 -3287.3419 2798.6106 31629.569 -2596.1614 0 1330000 -2596.2685 -2596.2685 -373.13154 87.539194 903.67508 -2110.6089 -2596.2685 0 1330100 -2596.2708 -2596.2708 -87.271633 -189.33134 -33.812938 -38.670625 -2596.2708 0 1330200 -2596.2709 -2596.2709 -12.006248 -28.439053 -0.063598419 -7.5160916 -2596.2709 0 1330300 -2596.2709 -2596.2709 -6.7836746 -4.0414513 -14.047911 -2.2616611 -2596.2709 0 1330400 -2596.2709 -2596.2709 -0.002981609 -0.00060508425 0.050666075 -0.059005818 -2596.2709 0 1330484 -2596.2709 -2596.2709 5.9280294e-05 -0.0023343366 0.0017382172 0.00077396035 -2596.2709 0 Loop time of 1.50254 on 1 procs for 562 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 = -2596.16141138 -2596.2708762 -2596.2708762 Force two-norm initial, final = 22.5274 4.49304e-06 Force max component initial, final = 21.1658 1.56282e-06 Final line search alpha, max atom move = 1 1.56282e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97614 | 0.97614 | 0.97614 | 0.0 | 64.97 Neigh | 0.30189 | 0.30189 | 0.30189 | 0.0 | 20.09 Comm | 0.061079 | 0.061079 | 0.061079 | 0.0 | 4.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.016832 | 0.016832 | 0.016832 | 0.0 | 1.12 Other | | 0.1465 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 202 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 : 1330484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330484 -2595.1211 -2595.1211 8968.5709 -2800.547 2377.9911 27328.269 -2595.1211 0 1330500 -2595.1914 -2595.1914 1914.3575 2781.2716 -1717.249 4679.05 -2595.1914 0 1330600 -2595.2027 -2595.2027 62.5324 106.9581 -5.4356285 86.074727 -2595.2027 0 1330700 -2595.2028 -2595.2028 1.1648645 -38.057027 29.832031 11.71959 -2595.2028 0 1330800 -2595.2028 -2595.2028 11.693539 13.900004 10.724664 10.455949 -2595.2028 0 1330900 -2595.2028 -2595.2028 -0.19062622 -2.5959318 0.9074249 1.1166282 -2595.2028 0 1331000 -2595.2028 -2595.2028 0.0077011241 0.16450121 -0.21092112 0.069523279 -2595.2028 0 1331100 -2595.2028 -2595.2028 -0.022133906 -0.10493137 0.019989647 0.018540009 -2595.2028 0 1331200 -2595.2028 -2595.2028 2.6064482e-05 0.00038589837 0.00040512711 -0.00071283203 -2595.2028 0 1331300 -2595.2028 -2595.2028 -4.7517337e-08 5.3588359e-08 4.4408515e-07 -6.4022552e-07 -2595.2028 0 1331302 -2595.2028 -2595.2028 2.7939482e-06 3.2759533e-06 2.3710872e-06 2.7348042e-06 -2595.2028 0 Loop time of 1.81438 on 1 procs for 818 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 = -2595.12113908 -2595.20275894 -2595.20275894 Force two-norm initial, final = 19.4413 3.33746e-09 Force max component initial, final = 18.2946 2.19393e-09 Final line search alpha, max atom move = 1 2.19393e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 73.27 Neigh | 0.22632 | 0.22632 | 0.22632 | 0.0 | 12.47 Comm | 0.064539 | 0.064539 | 0.064539 | 0.0 | 3.56 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.193 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 175 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 : 1331302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331302 -2594.28 -2594.28 7222.2992 -2452.9679 1858.0433 22261.822 -2594.28 0 1331400 -2594.3342 -2594.3342 -83.721903 -630.50864 675.0106 -295.66766 -2594.3342 0 1331500 -2594.3346 -2594.3346 -14.54415 -6.6945203 -21.558712 -15.379216 -2594.3346 0 1331600 -2594.3346 -2594.3346 -3.206515 -26.744195 13.077828 4.0468222 -2594.3346 0 1331700 -2594.3346 -2594.3346 0.010221948 0.28662715 -0.045648069 -0.21031324 -2594.3346 0 1331800 -2594.3346 -2594.3346 0.089480045 0.11053295 0.14053173 0.017375455 -2594.3346 0 1331900 -2594.3346 -2594.3346 0.017809459 0.0090828884 -0.015343 0.059688488 -2594.3346 0 1332000 -2594.3346 -2594.3346 0.0045992202 0.11839722 -0.094550748 -0.010048813 -2594.3346 0 1332100 -2594.3346 -2594.3346 -6.8148322e-06 -5.0371569e-05 -4.2757176e-05 7.2684248e-05 -2594.3346 0 1332200 -2594.3346 -2594.3346 -8.4245691e-09 2.8399708e-07 -3.6133534e-07 5.2064549e-08 -2594.3346 0 1332244 -2594.3346 -2594.3346 -6.5281111e-07 -9.9947685e-07 -2.4042726e-07 -7.1852923e-07 -2594.3346 0 Loop time of 2.2097 on 1 procs for 942 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 = -2594.27996019 -2594.33464924 -2594.33464924 Force two-norm initial, final = 15.8374 8.45743e-10 Force max component initial, final = 14.9081 6.69542e-10 Final line search alpha, max atom move = 1 6.69542e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 76.17 Neigh | 0.17984 | 0.17984 | 0.17984 | 0.0 | 8.14 Comm | 0.070237 | 0.070237 | 0.070237 | 0.0 | 3.18 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.05 Other | | 0.2751 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 131 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 : 1332244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332244 -2593.64 -2593.64 5549.6987 -1933.0986 1434.3342 17147.861 -2593.64 0 1332300 -2593.6711 -2593.6711 520.05742 1988.9454 -570.70016 141.92701 -2593.6711 0 1332400 -2593.6723 -2593.6723 38.789282 66.074196 12.010373 38.283277 -2593.6723 0 1332500 -2593.6723 -2593.6723 -9.8908106 -13.095654 -13.657494 -2.9192836 -2593.6723 0 1332600 -2593.6723 -2593.6723 -0.90471507 0.22736323 -1.5835268 -1.3579816 -2593.6723 0 1332700 -2593.6723 -2593.6723 1.352687 3.5976041 3.1471872 -2.6867304 -2593.6723 0 1332800 -2593.6723 -2593.6723 -0.45857371 -0.51283202 -0.98618761 0.1232985 -2593.6723 0 1332900 -2593.6723 -2593.6723 0.031796911 -0.049078857 0.1096816 0.034787991 -2593.6723 0 1333000 -2593.6723 -2593.6723 -0.037959571 -0.026158309 -0.050801245 -0.03691916 -2593.6723 0 1333027 -2593.6723 -2593.6723 7.897796e-05 -0.00011223615 0.00011351521 0.00023565482 -2593.6723 0 Loop time of 2.26923 on 1 procs for 783 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 = -2593.63996085 -2593.67230995 -2593.67230995 Force two-norm initial, final = 12.1881 2.31448e-07 Force max component initial, final = 11.4868 1.57856e-07 Final line search alpha, max atom move = 1 1.57856e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 74.13 Neigh | 0.19434 | 0.19434 | 0.19434 | 0.0 | 8.56 Comm | 0.19902 | 0.19902 | 0.19902 | 0.0 | 8.77 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.04 Other | | 0.1925 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 137 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 : 1333027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333027 -2593.1995 -2593.1995 3762.0472 -1490.3715 1002.4765 11774.037 -2593.1995 0 1333100 -2593.2147 -2593.2147 -1.8040524 97.001235 26.048389 -128.46178 -2593.2147 0 1333200 -2593.215 -2593.215 6.2656768 6.7915066 -0.36425914 12.369783 -2593.215 0 1333300 -2593.215 -2593.215 16.22965 31.50771 5.1904943 11.990746 -2593.215 0 1333400 -2593.215 -2593.215 -2.3404394 -3.9727139 -0.32932524 -2.7192791 -2593.215 0 1333500 -2593.215 -2593.215 0.1889066 0.64649988 -0.082205808 0.0024257238 -2593.215 0 1333600 -2593.215 -2593.215 0.0068462324 -0.00063163789 0.016402576 0.0047677593 -2593.215 0 1333700 -2593.215 -2593.215 0.00011159714 -0.00016211813 0.00012935612 0.00036755344 -2593.215 0 1333787 -2593.215 -2593.215 -4.2391904e-06 -9.1145756e-06 -5.7448707e-07 -3.0285086e-06 -2593.215 0 Loop time of 1.66779 on 1 procs for 760 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 = -2593.19947481 -2593.21496846 -2593.21496846 Force two-norm initial, final = 8.37964 6.59331e-09 Force max component initial, final = 7.88882 6.10802e-09 Final line search alpha, max atom move = 1 6.10802e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 76.47 Neigh | 0.19128 | 0.19128 | 0.19128 | 0.0 | 11.47 Comm | 0.051404 | 0.051404 | 0.051404 | 0.0 | 3.08 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.1488 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 115 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 : 1333787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333787 -2592.9565 -2592.9565 2134.6905 -620.67764 533.68325 6491.0659 -2592.9565 0 1333800 -2592.9604 -2592.9604 519.53172 1081.1511 385.60243 91.841599 -2592.9604 0 1333900 -2592.9613 -2592.9613 -17.719323 -9.841702 -26.592107 -16.724159 -2592.9613 0 1334000 -2592.9613 -2592.9613 -2.7045952 -0.26785345 -5.3931237 -2.4528085 -2592.9613 0 1334100 -2592.9614 -2592.9614 1.0101274 0.12311823 1.1591569 1.7481071 -2592.9614 0 1334200 -2592.9614 -2592.9614 9.3419877e-05 0.0049342203 0.018828922 -0.023482883 -2592.9614 0 1334221 -2592.9614 -2592.9614 0.035675429 0.026585884 0.076481801 0.0039586009 -2592.9614 0 Loop time of 1.12446 on 1 procs for 434 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 = -2592.95653838 -2592.96135011 -2592.96135011 Force two-norm initial, final = 4.60521 5.67395e-05 Force max component initial, final = 4.34982 5.12566e-05 Final line search alpha, max atom move = 1 5.12566e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85342 | 0.85342 | 0.85342 | 0.0 | 75.90 Neigh | 0.1284 | 0.1284 | 0.1284 | 0.0 | 11.42 Comm | 0.046149 | 0.046149 | 0.046149 | 0.0 | 4.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.04 Other | | 0.09587 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 82 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 : 1334221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334221 -2592.9087 -2592.9087 490.75365 -83.506865 181.4034 1374.3644 -2592.9087 0 1334300 -2592.9089 -2592.9089 -4.3723276 -5.9532895 -4.9737034 -2.18999 -2592.9089 0 1334400 -2592.9089 -2592.9089 0.082677 -0.4810303 0.84379723 -0.11473593 -2592.9089 0 1334500 -2592.9089 -2592.9089 -0.67469452 -1.2255901 0.73196451 -1.530458 -2592.9089 0 1334544 -2592.9089 -2592.9089 -0.0043963512 -0.13067932 0.027391084 0.090099184 -2592.9089 0 Loop time of 1.13917 on 1 procs for 323 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 = -2592.90869604 -2592.90891162 -2592.90891162 Force two-norm initial, final = 0.975954 0.000126761 Force max component initial, final = 0.921079 8.75812e-05 Final line search alpha, max atom move = 1 8.75812e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84603 | 0.84603 | 0.84603 | 0.0 | 74.27 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 11.78 Comm | 0.06719 | 0.06719 | 0.06719 | 0.0 | 5.90 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.03 Other | | 0.09131 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334544 -2593.0569 -2593.0569 -1208.268 455.93395 -326.66773 -3754.0702 -2593.0569 0 1334600 -2593.0585 -2593.0585 -245.4062 -350.09702 -160.35375 -225.76782 -2593.0585 0 1334700 -2593.0585 -2593.0585 -7.1168774 -11.529171 6.227248 -16.04871 -2593.0585 0 1334800 -2593.0585 -2593.0585 11.603291 16.435499 2.2193686 16.155005 -2593.0585 0 1334900 -2593.0585 -2593.0585 1.4901281 2.1682846 0.067588575 2.2345111 -2593.0585 0 1335000 -2593.0585 -2593.0585 -0.020091869 -0.021550832 0.0049340368 -0.043658811 -2593.0585 0 1335100 -2593.0585 -2593.0585 -0.0011552506 -0.0015878434 -0.0010236477 -0.0008542607 -2593.0585 0 1335200 -2593.0585 -2593.0585 -4.6965816e-05 -0.00011435326 -2.8274548e-05 1.7303639e-06 -2593.0585 0 1335290 -2593.0585 -2593.0585 -7.5698945e-07 -4.5783996e-07 -1.653204e-06 -1.5992444e-07 -2593.0585 0 Loop time of 2.48778 on 1 procs for 746 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 = -2593.0569248 -2593.0585331 -2593.0585331 Force two-norm initial, final = 2.66489 1.38014e-09 Force max component initial, final = 2.51597 1.10792e-09 Final line search alpha, max atom move = 1 1.10792e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9186 | 1.9186 | 1.9186 | 0.0 | 77.12 Neigh | 0.25995 | 0.25995 | 0.25995 | 0.0 | 10.45 Comm | 0.066626 | 0.066626 | 0.066626 | 0.0 | 2.68 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.020346 | 0.020346 | 0.020346 | 0.0 | 0.82 Other | | 0.2221 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335290 -2593.4011 -2593.4011 -2705.6218 1064.5149 -684.92224 -8496.458 -2593.4011 0 1335300 -2593.4076 -2593.4076 -3539.1482 -7299.3317 -2497.9672 -820.14553 -2593.4076 0 1335400 -2593.4098 -2593.4098 -134.97637 -247.44462 7.7732216 -165.25772 -2593.4098 0 1335500 -2593.4098 -2593.4098 -2.0967893 -2.8944612 -2.2168811 -1.1790256 -2593.4098 0 1335600 -2593.4098 -2593.4098 -1.2791199 -4.9953833 -4.8929726 6.0509964 -2593.4098 0 1335700 -2593.4098 -2593.4098 -0.26843948 -0.021395656 -0.16400268 -0.61992011 -2593.4098 0 1335800 -2593.4098 -2593.4098 0.28565683 0.2090889 0.16464339 0.48323821 -2593.4098 0 1335900 -2593.4098 -2593.4098 -0.27211881 -0.29677339 -0.19528757 -0.32429548 -2593.4098 0 1336000 -2593.4098 -2593.4098 -0.028035769 -0.03406598 -0.028889003 -0.021152323 -2593.4098 0 1336100 -2593.4098 -2593.4098 0.00076495678 0.0013256187 0.0010551647 -8.5912997e-05 -2593.4098 0 1336200 -2593.4098 -2593.4098 -3.2047094e-07 -2.8791734e-06 5.9823422e-07 1.3195263e-06 -2593.4098 0 1336300 -2593.4098 -2593.4098 1.1439228e-06 1.0975478e-06 9.8454354e-07 1.3496771e-06 -2593.4098 0 1336315 -2593.4098 -2593.4098 -1.1333871e-07 -6.1933302e-08 -2.7184463e-07 -6.2382154e-09 -2593.4098 0 Loop time of 3.37594 on 1 procs for 1025 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 = -2593.40108225 -2593.40980775 -2593.40980775 Force two-norm initial, final = 6.04581 2.46216e-10 Force max component initial, final = 5.69402 1.8216e-10 Final line search alpha, max atom move = 1 1.8216e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5714 | 2.5714 | 2.5714 | 0.0 | 76.17 Neigh | 0.2813 | 0.2813 | 0.2813 | 0.0 | 8.33 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 3.49 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.04 Other | | 0.4039 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 120 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 : 1336315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336315 -2593.9434 -2593.9434 -4350.6892 1451.1292 -1178.9343 -13324.262 -2593.9434 0 1336400 -2593.9647 -2593.9647 393.87395 -247.68599 914.61318 514.69465 -2593.9647 0 1336500 -2593.965 -2593.965 -96.878935 -187.2813 -25.162785 -78.192717 -2593.965 0 1336600 -2593.965 -2593.965 -18.594206 -26.260197 -3.5740456 -25.948376 -2593.965 0 1336700 -2593.965 -2593.965 15.351801 39.141014 10.749203 -3.8348132 -2593.965 0 1336800 -2593.965 -2593.965 -0.45946853 0.97413194 -1.1313812 -1.2211564 -2593.965 0 1336811 -2593.965 -2593.965 0.02484516 0.088284842 -0.26383759 0.25008823 -2593.965 0 Loop time of 1.23392 on 1 procs for 496 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 = -2593.94338661 -2593.96500221 -2593.96500221 Force two-norm initial, final = 9.46447 0.000289167 Force max component initial, final = 8.92836 0.000176762 Final line search alpha, max atom move = 1 0.000176762 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82574 | 0.82574 | 0.82574 | 0.0 | 66.92 Neigh | 0.21778 | 0.21778 | 0.21778 | 0.0 | 17.65 Comm | 0.069706 | 0.069706 | 0.069706 | 0.0 | 5.65 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.1199 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 162 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 : 1336811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336811 -2594.6855 -2594.6855 -5818.4927 1863.6945 -1486.677 -17832.496 -2594.6855 0 1336900 -2594.7247 -2594.7247 -421.84176 -656.69325 -281.34696 -327.48505 -2594.7247 0 1337000 -2594.7252 -2594.7252 -6.3300534 -57.153701 -5.1134687 43.277009 -2594.7252 0 1337100 -2594.7252 -2594.7252 -6.6997471 0.20754696 -7.4837419 -12.823047 -2594.7252 0 1337200 -2594.7252 -2594.7252 3.1989277 2.111268 7.0581072 0.42740796 -2594.7252 0 1337300 -2594.7252 -2594.7252 -0.28200048 0.14446849 -0.04956327 -0.94090666 -2594.7252 0 1337348 -2594.7252 -2594.7252 -0.34468908 1.1374483 -1.530655 -0.64086055 -2594.7252 0 Loop time of 1.58635 on 1 procs for 537 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 = -2594.6855288 -2594.7252363 -2594.7252363 Force two-norm initial, final = 12.6618 0.00146976 Force max component initial, final = 11.9469 0.00102523 Final line search alpha, max atom move = 1 0.00102523 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 72.94 Neigh | 0.24458 | 0.24458 | 0.24458 | 0.0 | 15.42 Comm | 0.071146 | 0.071146 | 0.071146 | 0.0 | 4.48 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.04 Other | | 0.1128 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337348 -2595.6287 -2595.6287 -7153.2559 2276.1928 -1839.0119 -21896.949 -2595.6287 0 1337400 -2595.6884 -2595.6884 355.58542 529.86376 -560.81154 1097.704 -2595.6884 0 1337500 -2595.6903 -2595.6903 -25.318894 2.5219209 -65.634789 -12.843813 -2595.6903 0 1337600 -2595.6903 -2595.6903 2.5002108 27.434122 -11.397261 -8.5362279 -2595.6903 0 1337700 -2595.6903 -2595.6903 6.8824911 2.6171149 8.324159 9.7061994 -2595.6903 0 1337800 -2595.6903 -2595.6903 -1.9370707 -1.6149068 -2.6512979 -1.5450074 -2595.6903 0 1337900 -2595.6903 -2595.6903 -0.012596587 -0.011718667 -0.017842277 -0.0082288179 -2595.6903 0 1338000 -2595.6903 -2595.6903 -0.00033877295 -0.00055116136 -0.00042960867 -3.5548826e-05 -2595.6903 0 1338014 -2595.6903 -2595.6903 2.4071107e-05 7.0934826e-06 -4.0386869e-06 6.9158524e-05 -2595.6903 0 Loop time of 2.13942 on 1 procs for 666 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 = -2595.6287193 -2595.69030522 -2595.69030522 Force two-norm initial, final = 15.5627 8.91754e-08 Force max component initial, final = 14.6661 4.63215e-08 Final line search alpha, max atom move = 1 4.63215e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 69.47 Neigh | 0.41904 | 0.41904 | 0.41904 | 0.0 | 19.59 Comm | 0.06723 | 0.06723 | 0.06723 | 0.0 | 3.14 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.1659 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 160 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 : 1338014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338014 -2596.7627 -2596.7627 -8347.1577 2620.3643 -2147.166 -25514.671 -2596.7627 0 1338100 -2596.8477 -2596.8477 -687.98443 -1447.1243 -1.5870629 -615.24191 -2596.8477 0 1338200 -2596.8486 -2596.8486 -12.809613 11.345185 -12.933525 -36.840499 -2596.8486 0 1338300 -2596.8486 -2596.8486 1.8021229 26.214563 10.0736 -30.881794 -2596.8486 0 1338400 -2596.8486 -2596.8486 2.8446122 -6.0491873 6.7815116 7.8015123 -2596.8486 0 1338500 -2596.8486 -2596.8486 0.20023346 0.56142222 0.32696201 -0.28768386 -2596.8486 0 1338600 -2596.8486 -2596.8486 0.13675404 -0.12348145 0.10915475 0.42458882 -2596.8486 0 1338700 -2596.8486 -2596.8486 0.095528457 0.19668355 0.15457087 -0.06466905 -2596.8486 0 1338800 -2596.8486 -2596.8486 0.017205579 0.080605717 0.13975353 -0.16874251 -2596.8486 0 1338900 -2596.8486 -2596.8486 0.0017380458 -0.0020551422 0.0054028131 0.0018664665 -2596.8486 0 1338908 -2596.8486 -2596.8486 0.0031066947 0.009136958 0.0085401588 -0.0083570329 -2596.8486 0 Loop time of 1.96236 on 1 procs for 894 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 = -2596.76268046 -2596.84862313 -2596.84862313 Force two-norm initial, final = 18.1468 1.58527e-05 Force max component initial, final = 17.0837 6.11513e-06 Final line search alpha, max atom move = 1 6.11513e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 72.16 Neigh | 0.29342 | 0.29342 | 0.29342 | 0.0 | 14.95 Comm | 0.07094 | 0.07094 | 0.07094 | 0.0 | 3.62 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.06 Other | | 0.1806 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 194 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 : 1338908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338908 -2598.0636 -2598.0636 -9300.5602 2804.9986 -2383.0186 -28323.661 -2598.0636 0 1339000 -2598.1711 -2598.1711 788.196 -715.34947 861.33096 2218.6065 -2598.1711 0 1339100 -2598.1725 -2598.1725 3.7605405 70.452625 -44.375257 -14.795747 -2598.1725 0 1339200 -2598.1725 -2598.1725 23.270327 21.82588 6.5512387 41.433863 -2598.1725 0 1339300 -2598.1725 -2598.1725 -4.4287733 -9.9201016 -5.6453569 2.2791386 -2598.1725 0 1339400 -2598.1725 -2598.1725 4.1564103 6.4856783 -0.74886481 6.7324173 -2598.1725 0 1339500 -2598.1725 -2598.1725 1.760444 1.3161302 -0.056850849 4.0220528 -2598.1725 0 1339600 -2598.1725 -2598.1725 0.20333838 0.041694489 0.5335368 0.03478385 -2598.1725 0 1339700 -2598.1725 -2598.1725 -0.0033236332 0.016139932 0.033505657 -0.059616489 -2598.1725 0 1339800 -2598.1725 -2598.1725 -0.046857058 -0.063883371 -0.045530658 -0.031157144 -2598.1725 0 1339900 -2598.1725 -2598.1725 0.0077653753 0.019450954 0.01240284 -0.0085576673 -2598.1725 0 1340000 -2598.1725 -2598.1725 -3.0504426e-05 -0.0023010058 0.0021439611 6.5531444e-05 -2598.1725 0 1340100 -2598.1725 -2598.1725 -1.0074747e-08 -9.6780617e-07 1.5627661e-07 7.8130532e-07 -2598.1725 0 1340121 -2598.1725 -2598.1725 2.2201671e-07 2.201092e-09 1.2975155e-07 5.340975e-07 -2598.1725 0 Loop time of 3.31944 on 1 procs for 1213 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 = -2598.0635503 -2598.17250989 -2598.17250989 Force two-norm initial, final = 20.1554 3.95784e-10 Force max component initial, final = 18.9576 3.57494e-10 Final line search alpha, max atom move = 1 3.57494e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5256 | 2.5256 | 2.5256 | 0.0 | 76.08 Neigh | 0.41487 | 0.41487 | 0.41487 | 0.0 | 12.50 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 3.67 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.04 Other | | 0.2556 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 226 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 : 1340121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340121 -2599.4812 -2599.4812 -9873.7165 2834.6132 -2530.4025 -29925.36 -2599.4812 0 1340200 -2599.6038 -2599.6038 -612.40855 -757.32809 -790.98314 -288.91443 -2599.6038 0 1340300 -2599.6047 -2599.6047 -16.124245 -21.194126 -5.8483806 -21.330229 -2599.6047 0 1340400 -2599.6047 -2599.6047 24.952865 49.136916 31.278792 -5.5571128 -2599.6047 0 1340500 -2599.6047 -2599.6047 -3.234168 -1.9060043 -4.088868 -3.7076317 -2599.6047 0 1340600 -2599.6047 -2599.6047 0.080583363 -0.2424579 0.37081784 0.11339014 -2599.6047 0 1340700 -2599.6047 -2599.6047 0.02807949 -0.080012997 0.010961781 0.15328968 -2599.6047 0 1340754 -2599.6047 -2599.6047 -0.10216605 -0.12162901 -0.011014842 -0.17385431 -2599.6047 0 Loop time of 1.80966 on 1 procs for 633 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 = -2599.48122657 -2599.60474677 -2599.60474677 Force two-norm initial, final = 21.3014 0.000149777 Force max component initial, final = 20.0213 0.000116322 Final line search alpha, max atom move = 1 0.000116322 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3132 | 1.3132 | 1.3132 | 0.0 | 72.57 Neigh | 0.26054 | 0.26054 | 0.26054 | 0.0 | 14.40 Comm | 0.048278 | 0.048278 | 0.048278 | 0.0 | 2.67 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.1868 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 170 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 : 1340754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340754 -2600.9162 -2600.9162 -9992.3822 2514.216 -2941.9562 -29549.406 -2600.9162 0 1340800 -2601.0326 -2601.0326 1980.1846 3253.0456 1485.2811 1202.2272 -2601.0326 0 1340900 -2601.0376 -2601.0376 -326.717 -499.17907 -640.33951 159.36758 -2601.0376 0 1341000 -2601.0376 -2601.0376 3.7299813 15.7227 5.7571836 -10.289939 -2601.0376 0 1341100 -2601.0377 -2601.0377 0.6053624 1.3556238 3.3630532 -2.9025899 -2601.0377 0 1341200 -2601.0377 -2601.0377 7.5239429 -3.4013741 5.0142607 20.958942 -2601.0377 0 1341300 -2601.0377 -2601.0377 -0.26023134 -0.30342625 -0.30527593 -0.17199186 -2601.0377 0 1341389 -2601.0377 -2601.0377 -0.06122998 0.026768206 0.018725612 -0.22918376 -2601.0377 0 Loop time of 1.96882 on 1 procs for 635 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 = -2600.91622392 -2601.03765221 -2601.03765221 Force two-norm initial, final = 21.0508 0.000155479 Force max component initial, final = 19.7614 0.000153279 Final line search alpha, max atom move = 1 0.000153279 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2904 | 1.2904 | 1.2904 | 0.0 | 65.54 Neigh | 0.39268 | 0.39268 | 0.39268 | 0.0 | 19.94 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 5.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.04 Other | | 0.1823 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 218 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 : 1341389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341389 -2602.2045 -2602.2045 -8740.2053 2146.6769 -2570.5803 -25796.713 -2602.2045 0 1341400 -2602.2789 -2602.2789 -3145.1262 -3369.5259 -8672.3996 2606.547 -2602.2789 0 1341500 -2602.2975 -2602.2975 -30.228863 -130.36277 66.245064 -26.568883 -2602.2975 0 1341600 -2602.2978 -2602.2978 -6.862695 -6.6805515 -9.2499419 -4.6575916 -2602.2978 0 1341700 -2602.2978 -2602.2978 11.420105 -20.538887 31.271453 23.527748 -2602.2978 0 1341800 -2602.2978 -2602.2978 -3.2367341 -2.9840113 -3.8320398 -2.8941511 -2602.2978 0 1341900 -2602.2978 -2602.2978 -3.6964911 -15.496126 1.0290547 3.3775983 -2602.2978 0 1342000 -2602.2978 -2602.2978 -0.099683547 -0.023458431 -0.065295102 -0.21029711 -2602.2978 0 1342100 -2602.2978 -2602.2978 -0.00030543949 -0.0010628671 0.00041809897 -0.00027155032 -2602.2978 0 1342200 -2602.2978 -2602.2978 -2.1607286e-07 -2.1186356e-06 1.5204089e-06 -4.9991827e-08 -2602.2978 0 1342222 -2602.2978 -2602.2978 2.0989713e-06 1.4984846e-06 2.3515345e-06 2.4468947e-06 -2602.2978 0 Loop time of 2.68318 on 1 procs for 833 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 = -2602.20452486 -2602.29781379 -2602.29781379 Force two-norm initial, final = 18.3917 2.52384e-09 Force max component initial, final = 17.2447 1.63583e-09 Final line search alpha, max atom move = 1 1.63583e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8311 | 1.8311 | 1.8311 | 0.0 | 68.24 Neigh | 0.51656 | 0.51656 | 0.51656 | 0.0 | 19.25 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 3.74 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.04 Other | | 0.2339 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 220 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 : 1342222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342222 -2603.12 -2603.12 -6008.9018 1600.4833 -1857.3495 -17769.839 -2603.12 0 1342300 -2603.1629 -2603.1629 -45.717012 0.25865507 219.28244 -356.69213 -2603.1629 0 1342400 -2603.164 -2603.164 36.121866 -25.638828 18.161698 115.84273 -2603.164 0 1342500 -2603.164 -2603.164 6.8994974 1.6181609 12.081857 6.9984742 -2603.164 0 1342600 -2603.164 -2603.164 -4.3872631 -5.993346 -2.6904498 -4.4779935 -2603.164 0 1342700 -2603.164 -2603.164 0.059926808 -2.1614176 -0.56124662 2.9024446 -2603.164 0 1342800 -2603.164 -2603.164 0.56521531 0.54590241 0.29360628 0.85613724 -2603.164 0 1342900 -2603.164 -2603.164 -0.35331629 0.21966424 -0.64042756 -0.63918555 -2603.164 0 1343000 -2603.164 -2603.164 -0.012244651 -0.015887643 -0.0072683881 -0.013577924 -2603.164 0 1343100 -2603.164 -2603.164 0.00016489354 0.00024118675 0.00017951654 7.3977335e-05 -2603.164 0 1343200 -2603.164 -2603.164 1.6711401e-06 -3.5661082e-05 2.8287128e-05 1.2387375e-05 -2603.164 0 1343300 -2603.164 -2603.164 1.9572781e-07 3.816075e-07 -3.9443384e-07 6.0000976e-07 -2603.164 0 1343337 -2603.164 -2603.164 1.0724251e-07 6.8803827e-08 5.7936253e-08 1.9498746e-07 -2603.164 0 Loop time of 3.30361 on 1 procs for 1115 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 = -2603.11999515 -2603.16403639 -2603.16403639 Force two-norm initial, final = 12.6975 1.7288e-10 Force max component initial, final = 11.8747 1.30309e-10 Final line search alpha, max atom move = 1 1.30309e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5786 | 2.5786 | 2.5786 | 0.0 | 78.05 Neigh | 0.30186 | 0.30186 | 0.30186 | 0.0 | 9.14 Comm | 0.18434 | 0.18434 | 0.18434 | 0.0 | 5.58 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.04 Other | | 0.2372 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 152 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 : 1343337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343337 -2603.4258 -2603.4258 -1923.3237 690.59786 -795.81832 -5664.7507 -2603.4258 0 1343400 -2603.43 -2603.43 -115.40948 -188.91486 34.598358 -191.91192 -2603.43 0 1343500 -2603.4301 -2603.4301 10.324899 7.5704171 14.867807 8.5364736 -2603.4301 0 1343600 -2603.4301 -2603.4301 6.4396309 7.1101262 0.5678783 11.640888 -2603.4301 0 1343700 -2603.4301 -2603.4301 7.440399 9.5336858 7.6138492 5.173662 -2603.4301 0 1343800 -2603.4301 -2603.4301 0.21760757 0.059889268 1.2609579 -0.66802445 -2603.4301 0 1343900 -2603.4301 -2603.4301 -0.018523969 -0.018566337 -0.023569343 -0.013436226 -2603.4301 0 1344000 -2603.4301 -2603.4301 -0.0023143671 -0.002257097 -0.006242741 0.0015567365 -2603.4301 0 1344100 -2603.4301 -2603.4301 1.2952007e-07 -2.7566199e-06 -1.0636829e-05 1.3782009e-05 -2603.4301 0 1344148 -2603.4301 -2603.4301 1.266133e-07 1.7067566e-07 4.9582752e-08 1.5958147e-07 -2603.4301 0 Loop time of 2.18725 on 1 procs for 811 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 = -2603.42579299 -2603.43012315 -2603.43012315 Force two-norm initial, final = 4.07659 2.18136e-10 Force max component initial, final = 3.78463 1.14016e-10 Final line search alpha, max atom move = 1 1.14016e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 68.32 Neigh | 0.37587 | 0.37587 | 0.37587 | 0.0 | 17.18 Comm | 0.093624 | 0.093624 | 0.093624 | 0.0 | 4.28 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.2221 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 148 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 : 1344148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344148 -2603.0102 -2603.0102 3132.8467 -165.90281 592.16933 8972.2737 -2603.0102 0 1344200 -2603.0199 -2603.0199 -150.21514 119.7951 -377.95757 -192.48293 -2603.0199 0 1344300 -2603.0204 -2603.0204 -16.484284 90.040165 -70.113196 -69.379821 -2603.0204 0 1344400 -2603.0204 -2603.0204 -29.550003 -23.24364 -40.436949 -24.969422 -2603.0204 0 1344500 -2603.0204 -2603.0204 0.48582947 1.2547811 -0.11102536 0.3137327 -2603.0204 0 1344600 -2603.0204 -2603.0204 -0.043308027 -0.11423945 -0.061567556 0.045882923 -2603.0204 0 1344700 -2603.0204 -2603.0204 0.001433133 0.0013344991 0.0015696458 0.0013952541 -2603.0204 0 1344800 -2603.0204 -2603.0204 -0.0001242081 -3.355149e-05 -0.00012665961 -0.0002124132 -2603.0204 0 1344811 -2603.0204 -2603.0204 3.9454611e-05 1.8670278e-05 3.517036e-05 6.4523196e-05 -2603.0204 0 Loop time of 1.63605 on 1 procs for 663 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 = -2603.01019672 -2603.02039314 -2603.02039314 Force two-norm initial, final = 6.36877 5.4644e-08 Force max component initial, final = 5.99397 4.31039e-08 Final line search alpha, max atom move = 1 4.31039e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 74.64 Neigh | 0.18902 | 0.18902 | 0.18902 | 0.0 | 11.55 Comm | 0.071871 | 0.071871 | 0.071871 | 0.0 | 4.39 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.153 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 148 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 : 1344811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344811 -2601.9766 -2601.9766 7494.6774 -1569.2382 1795.5042 22257.766 -2601.9766 0 1344900 -2602.0366 -2602.0366 -486.62585 -663.81314 -114.85305 -681.21136 -2602.0366 0 1345000 -2602.0371 -2602.0371 105.2701 131.23334 102.68752 81.889437 -2602.0371 0 1345100 -2602.0371 -2602.0371 -15.003003 -3.2276024 -15.947866 -25.833539 -2602.0371 0 1345200 -2602.0371 -2602.0371 5.4959369 2.5485571 4.7656309 9.1736227 -2602.0371 0 1345300 -2602.0371 -2602.0371 -0.37657959 0.34486765 -2.8248011 1.3501947 -2602.0371 0 1345400 -2602.0371 -2602.0371 -0.890002 -0.41825485 -1.3423637 -0.90938744 -2602.0371 0 1345500 -2602.0371 -2602.0371 -0.11008765 -0.37126828 0.15874314 -0.11773781 -2602.0371 0 1345600 -2602.0371 -2602.0371 -0.0048187271 -0.010819085 -0.013885889 0.010248793 -2602.0371 0 1345700 -2602.0371 -2602.0371 0.00016411688 -0.0026178407 -0.0014441129 0.0045543043 -2602.0371 0 1345800 -2602.0371 -2602.0371 6.2765199e-05 1.0842872e-06 -3.602812e-05 0.00022323943 -2602.0371 0 1345900 -2602.0371 -2602.0371 4.4080402e-07 -3.4675761e-07 2.5301092e-06 -8.6093952e-07 -2602.0371 0 1346000 -2602.0371 -2602.0371 2.1825903e-08 1.2998194e-07 -4.4328673e-08 -2.0175561e-08 -2602.0371 0 1346060 -2602.0371 -2602.0371 3.4713372e-08 2.6884183e-07 -9.2597953e-08 -7.2103761e-08 -2602.0371 0 Loop time of 3.00401 on 1 procs for 1249 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 = -2601.97662659 -2602.03706282 -2602.03706282 Force two-norm initial, final = 15.8613 1.99841e-10 Force max component initial, final = 14.871 1.79688e-10 Final line search alpha, max atom move = 1 1.79688e-10 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3348 | 2.3348 | 2.3348 | 0.0 | 77.72 Neigh | 0.33539 | 0.33539 | 0.33539 | 0.0 | 11.16 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 3.36 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.04 Other | | 0.2312 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 170 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 : 1346060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346060 -2600.5803 -2600.5803 10759.11 -2330.1534 2581.818 32025.665 -2600.5803 0 1346100 -2600.6918 -2600.6918 734.60344 1879.1833 699.27598 -374.64899 -2600.6918 0 1346200 -2600.6971 -2600.6971 -356.54419 -723.108 -180.07018 -166.4544 -2600.6971 0 1346300 -2600.6972 -2600.6972 -13.151625 49.578261 -87.349693 -1.683444 -2600.6972 0 1346400 -2600.6973 -2600.6973 -18.766083 -33.441471 0.11817982 -22.974958 -2600.6973 0 1346500 -2600.6973 -2600.6973 0.15362948 0.90315389 0.5556391 -0.99790455 -2600.6973 0 1346600 -2600.6973 -2600.6973 -0.009035831 -0.010774495 -0.0079681963 -0.0083648017 -2600.6973 0 1346700 -2600.6973 -2600.6973 -0.00011155108 -0.0008183271 -0.000161408 0.00064508187 -2600.6973 0 1346753 -2600.6973 -2600.6973 2.5156386e-06 3.035472e-05 -1.4355612e-05 -8.4521927e-06 -2600.6973 0 Loop time of 2.247 on 1 procs for 693 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 = -2600.58027488 -2600.6972562 -2600.6972562 Force two-norm initial, final = 22.7782 3.11771e-08 Force max component initial, final = 21.4028 2.02965e-08 Final line search alpha, max atom move = 1 2.02965e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6231 | 1.6231 | 1.6231 | 0.0 | 72.23 Neigh | 0.3264 | 0.3264 | 0.3264 | 0.0 | 14.53 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 4.74 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.04 Other | | 0.1899 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 191 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 : 1346753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346753 -2599.0721 -2599.0721 12214.316 -2728.4587 3078.1415 36293.265 -2599.0721 0 1346800 -2599.2136 -2599.2136 397.66522 497.67486 276.81511 418.50569 -2599.2136 0 1346900 -2599.2184 -2599.2184 -203.23731 -469.36101 -178.52602 38.175107 -2599.2184 0 1347000 -2599.2185 -2599.2185 -5.6815996 -54.492857 17.150794 20.297265 -2599.2185 0 1347100 -2599.2185 -2599.2185 -0.76116114 -0.87553219 -0.21557473 -1.1923765 -2599.2185 0 1347188 -2599.2185 -2599.2185 0.039322218 -0.027457946 -0.70574907 0.85117367 -2599.2185 0 Loop time of 1.06837 on 1 procs for 435 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 = -2599.0721079 -2599.21847388 -2599.21847388 Force two-norm initial, final = 25.8158 0.000790727 Force max component initial, final = 24.2638 0.000569014 Final line search alpha, max atom move = 1 0.000569014 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70626 | 0.70626 | 0.70626 | 0.0 | 66.11 Neigh | 0.19473 | 0.19473 | 0.19473 | 0.0 | 18.23 Comm | 0.065833 | 0.065833 | 0.065833 | 0.0 | 6.16 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.04 Other | | 0.101 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 179 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 : 1347188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347188 -2597.6158 -2597.6158 12052.65 -3246.1949 3031.0506 36373.094 -2597.6158 0 1347200 -2597.7333 -2597.7333 61.2382 -1399.5335 1170.3173 412.93082 -2597.7333 0 1347300 -2597.7604 -2597.7604 73.091209 25.452915 73.935545 119.88517 -2597.7604 0 1347400 -2597.7608 -2597.7608 9.5337975 9.1391545 -22.328592 41.79083 -2597.7608 0 1347500 -2597.7609 -2597.7609 -54.443627 -84.162692 -43.219801 -35.948387 -2597.7609 0 1347600 -2597.7609 -2597.7609 -15.413002 -39.234431 21.520712 -28.525287 -2597.7609 0 1347700 -2597.7609 -2597.7609 0.085887854 0.90784876 -0.92687997 0.27669478 -2597.7609 0 1347800 -2597.7609 -2597.7609 0.056246363 0.7877652 -0.98930763 0.37028152 -2597.7609 0 1347900 -2597.7609 -2597.7609 -0.048575759 -0.4513039 0.25088059 0.054696033 -2597.7609 0 1348000 -2597.7609 -2597.7609 -0.0071021828 -0.012038559 -0.0096589622 0.00039097258 -2597.7609 0 1348100 -2597.7609 -2597.7609 -8.2987857e-05 7.157382e-05 -6.3508573e-05 -0.00025702882 -2597.7609 0 1348165 -2597.7609 -2597.7609 3.7513331e-05 5.2621693e-05 7.5989046e-07 5.9158409e-05 -2597.7609 0 Loop time of 2.84468 on 1 procs for 977 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 = -2597.61582428 -2597.76086162 -2597.76086162 Force two-norm initial, final = 25.8846 5.3082e-08 Force max component initial, final = 24.3276 3.95652e-08 Final line search alpha, max atom move = 1 3.95652e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0636 | 2.0636 | 2.0636 | 0.0 | 72.54 Neigh | 0.37921 | 0.37921 | 0.37921 | 0.0 | 13.33 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 3.83 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.04 Other | | 0.2914 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 206 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 : 1348165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348165 -2596.3009 -2596.3009 11272.543 -3092.9468 2700.2853 34210.291 -2596.3009 0 1348200 -2596.4197 -2596.4197 -828.61288 -433.86262 -1347.7845 -704.19152 -2596.4197 0 1348300 -2596.4263 -2596.4263 -70.331788 -31.05219 -68.494678 -111.4485 -2596.4263 0 1348400 -2596.4264 -2596.4264 -38.781263 25.453438 -0.6791474 -141.11808 -2596.4264 0 1348500 -2596.4264 -2596.4264 -2.5595424 -4.2472315 -3.5981364 0.16674082 -2596.4264 0 1348600 -2596.4264 -2596.4264 -2.5491719 -1.451849 -4.4488798 -1.7467869 -2596.4264 0 1348700 -2596.4264 -2596.4264 0.54291443 0.72144323 -0.26566717 1.1729672 -2596.4264 0 1348800 -2596.4264 -2596.4264 0.35132668 0.48078087 -0.070262436 0.64346161 -2596.4264 0 1348900 -2596.4264 -2596.4264 -0.013436812 -0.026229197 -0.043026943 0.028945703 -2596.4264 0 1348903 -2596.4264 -2596.4264 0.0016638449 -0.0035301754 0.0055068988 0.0030148112 -2596.4264 0 Loop time of 1.70798 on 1 procs for 738 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 = -2596.30088285 -2596.42637511 -2596.42637511 Force two-norm initial, final = 24.298 1.81201e-05 Force max component initial, final = 22.8909 3.68616e-06 Final line search alpha, max atom move = 1 3.68616e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 72.16 Neigh | 0.25811 | 0.25811 | 0.25811 | 0.0 | 15.11 Comm | 0.062716 | 0.062716 | 0.062716 | 0.0 | 3.67 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.05 Other | | 0.1535 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 203 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 : 1348903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348903 -2595.1693 -2595.1693 9776.8671 -2849.0363 2357.4932 29822.144 -2595.1693 0 1349000 -2595.2651 -2595.2651 79.28404 35.563299 233.17061 -30.881785 -2595.2651 0 1349100 -2595.2658 -2595.2658 -94.999885 -88.277408 -170.15977 -26.562476 -2595.2658 0 1349200 -2595.2659 -2595.2659 -5.1776657 -6.3377141 -5.3917775 -3.8035056 -2595.2659 0 1349300 -2595.2659 -2595.2659 -0.54111636 -0.61088779 -14.734798 13.722336 -2595.2659 0 1349400 -2595.2659 -2595.2659 -0.37864548 0.55296888 -1.2384909 -0.45041438 -2595.2659 0 1349495 -2595.2659 -2595.2659 0.014074746 0.0072350924 0.03415198 0.00083716597 -2595.2659 0 Loop time of 1.58729 on 1 procs for 592 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 = -2595.16928975 -2595.26586925 -2595.26586925 Force two-norm initial, final = 21.1919 3.12085e-05 Force max component initial, final = 19.9631 2.28691e-05 Final line search alpha, max atom move = 1 2.28691e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 67.10 Neigh | 0.29665 | 0.29665 | 0.29665 | 0.0 | 18.69 Comm | 0.051121 | 0.051121 | 0.051121 | 0.0 | 3.22 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.1735 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 183 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 : 1349495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349495 -2594.2344 -2594.2344 8058.4008 -2615.5721 1915.7308 24875.044 -2594.2344 0 1349500 -2594.2775 -2594.2775 -14217.838 -14439.104 -10679.934 -17534.477 -2594.2775 0 1349600 -2594.302 -2594.302 -246.22585 -356.80319 54.613973 -436.48832 -2594.302 0 1349700 -2594.3021 -2594.3021 -23.117454 -6.780962 -75.609212 13.037813 -2594.3021 0 1349800 -2594.3021 -2594.3021 23.006917 -7.3961626 21.598979 54.817936 -2594.3021 0 1349900 -2594.3021 -2594.3021 2.2936993 -0.08899506 2.3036678 4.6664252 -2594.3021 0 1350000 -2594.3021 -2594.3021 0.060490486 -0.031231484 0.033135739 0.1795672 -2594.3021 0 1350100 -2594.3021 -2594.3021 -0.02053393 -0.0018247677 -0.013229059 -0.046547965 -2594.3021 0 1350200 -2594.3021 -2594.3021 -6.4088105e-05 0.00053275878 -0.0010446866 0.00031966355 -2594.3021 0 1350300 -2594.3021 -2594.3021 -0.00055887243 -0.00077021623 -0.0001137278 -0.00079267326 -2594.3021 0 1350400 -2594.3021 -2594.3021 7.8179151e-07 1.8451973e-06 -1.2510678e-06 1.751245e-06 -2594.3021 0 1350431 -2594.3021 -2594.3021 -1.7560297e-06 1.4979539e-06 -6.5504492e-06 -2.155939e-07 -2594.3021 0 Loop time of 3.37593 on 1 procs for 936 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 = -2594.23436783 -2594.30211341 -2594.30211341 Force two-norm initial, final = 17.6804 4.52471e-09 Force max component initial, final = 16.6578 4.38783e-09 Final line search alpha, max atom move = 1 4.38783e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5899 | 2.5899 | 2.5899 | 0.0 | 76.72 Neigh | 0.35251 | 0.35251 | 0.35251 | 0.0 | 10.44 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 3.16 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.03 Other | | 0.3254 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 184 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 : 1350431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350431 -2593.501 -2593.501 6321.1687 -2116.6197 1461.5083 19618.618 -2593.501 0 1350500 -2593.5429 -2593.5429 -841.35683 -1278.5744 -392.57249 -852.92358 -2593.5429 0 1350600 -2593.5435 -2593.5435 16.385681 -94.119943 11.915054 131.36193 -2593.5435 0 1350700 -2593.5436 -2593.5436 7.459218 7.1051658 14.549196 0.72329246 -2593.5436 0 1350800 -2593.5436 -2593.5436 1.076835 1.4499243 0.66431351 1.1162671 -2593.5436 0 1350900 -2593.5436 -2593.5436 -0.51522364 2.5068614 2.2914738 -6.3440061 -2593.5436 0 1351000 -2593.5436 -2593.5436 -0.016662219 -0.029229239 -0.01012566 -0.010631758 -2593.5436 0 1351100 -2593.5436 -2593.5436 -8.447308e-05 -0.00027096296 -9.1979713e-06 2.6741688e-05 -2593.5436 0 1351176 -2593.5436 -2593.5436 5.9973932e-08 1.0463999e-07 2.5321472e-07 -1.7793292e-07 -2593.5436 0 Loop time of 2.30253 on 1 procs for 745 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 = -2593.50102293 -2593.54355634 -2593.54355634 Force two-norm initial, final = 13.9391 2.81357e-10 Force max component initial, final = 13.142 1.69662e-10 Final line search alpha, max atom move = 1 1.69662e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4733 | 1.4733 | 1.4733 | 0.0 | 63.98 Neigh | 0.45225 | 0.45225 | 0.45225 | 0.0 | 19.64 Comm | 0.058909 | 0.058909 | 0.058909 | 0.0 | 2.56 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.317 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 197 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 : 1351176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351176 -2592.9666 -2592.9666 4525.4411 -1724.3758 1048.2175 14252.481 -2592.9666 0 1351200 -2592.9876 -2592.9876 -4250.5256 -5135.5251 -4577.7104 -3038.3414 -2592.9876 0 1351300 -2592.9893 -2592.9893 -5.9948363 47.552108 -67.738114 2.2014964 -2592.9893 0 1351400 -2592.9893 -2592.9893 -11.559536 -57.083907 61.919288 -39.513989 -2592.9893 0 1351500 -2592.9893 -2592.9893 -0.2091131 -7.3258452 3.3737064 3.3247995 -2592.9893 0 1351600 -2592.9893 -2592.9893 -0.24301643 0.7151318 -0.2599498 -1.1842313 -2592.9893 0 1351700 -2592.9893 -2592.9893 -0.18017605 -0.24775264 -0.091446523 -0.20132897 -2592.9893 0 1351707 -2592.9893 -2592.9893 0.034501852 0.0068209084 -0.013134516 0.10981916 -2592.9893 0 Loop time of 1.46849 on 1 procs for 531 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 = -2592.96655006 -2592.98934376 -2592.98934376 Force two-norm initial, final = 10.1377 9.51485e-05 Force max component initial, final = 9.54985 7.35838e-05 Final line search alpha, max atom move = 1 7.35838e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 77.12 Neigh | 0.16335 | 0.16335 | 0.16335 | 0.0 | 11.12 Comm | 0.052496 | 0.052496 | 0.052496 | 0.0 | 3.57 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.04 Other | | 0.1193 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351707 -2592.6292 -2592.6292 2948.52 -1034.9281 732.35187 9148.1363 -2592.6292 0 1351800 -2592.6385 -2592.6385 -37.240536 -35.077049 -51.713081 -24.931479 -2592.6385 0 1351900 -2592.6385 -2592.6385 12.571389 19.446144 21.894474 -3.6264513 -2592.6385 0 1352000 -2592.6385 -2592.6385 -2.4241361 0.36774197 -6.783183 -0.85696738 -2592.6385 0 1352100 -2592.6385 -2592.6385 -1.3589003 -1.179746 -2.9003535 0.0033984642 -2592.6385 0 1352200 -2592.6385 -2592.6385 -0.075227324 -0.072024764 -0.28956056 0.13590335 -2592.6385 0 1352300 -2592.6385 -2592.6385 -0.0014337707 -0.010699933 -0.0029035618 0.0093021822 -2592.6385 0 1352400 -2592.6385 -2592.6385 -6.4740043e-06 -3.3974827e-05 -2.4684305e-05 3.9237119e-05 -2592.6385 0 1352473 -2592.6385 -2592.6385 -5.3766538e-07 -5.7757341e-07 -4.4721337e-07 -5.8820938e-07 -2592.6385 0 Loop time of 1.88705 on 1 procs for 766 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 = -2592.62919608 -2592.63852249 -2592.63852249 Force two-norm initial, final = 6.4937 9.72094e-10 Force max component initial, final = 6.13086 3.94203e-10 Final line search alpha, max atom move = 1 3.94203e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4374 | 1.4374 | 1.4374 | 0.0 | 76.17 Neigh | 0.23257 | 0.23257 | 0.23257 | 0.0 | 12.32 Comm | 0.078267 | 0.078267 | 0.078267 | 0.0 | 4.15 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.04 Other | | 0.1378 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 137 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352473 -2592.4863 -2592.4863 1291.0912 -303.68791 292.5808 3884.3808 -2592.4863 0 1352500 -2592.4879 -2592.4879 135.23666 103.17226 108.8826 193.65512 -2592.4879 0 1352600 -2592.488 -2592.488 0.61183178 19.064053 -12.322963 -4.9055947 -2592.488 0 1352700 -2592.488 -2592.488 0.077323444 0.30425674 -0.57681764 0.50453124 -2592.488 0 1352800 -2592.488 -2592.488 -0.83046694 -0.69319076 -1.3897373 -0.40847275 -2592.488 0 1352863 -2592.488 -2592.488 -0.13934914 -0.029089517 -0.079707205 -0.30925071 -2592.488 0 Loop time of 1.20754 on 1 procs for 390 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 = -2592.4862961 -2592.48802289 -2592.48802289 Force two-norm initial, final = 2.74936 0.000377158 Force max component initial, final = 2.60354 0.000207279 Final line search alpha, max atom move = 1 0.000207279 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91433 | 0.91433 | 0.91433 | 0.0 | 75.72 Neigh | 0.16718 | 0.16718 | 0.16718 | 0.0 | 13.84 Comm | 0.031269 | 0.031269 | 0.031269 | 0.0 | 2.59 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.04 Other | | 0.09422 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352863 -2592.537 -2592.537 -417.02265 96.632443 -48.963992 -1298.7364 -2592.537 0 1352900 -2592.5372 -2592.5372 22.190652 6.7488372 40.480893 19.342225 -2592.5372 0 1353000 -2592.5372 -2592.5372 1.1565589 -1.5510781 1.8296289 3.191126 -2592.5372 0 1353100 -2592.5372 -2592.5372 -1.5506553 -2.476827 -4.5961924 2.4210534 -2592.5372 0 1353126 -2592.5372 -2592.5372 1.6093639 1.1520366 1.814342 1.8617131 -2592.5372 0 Loop time of 0.949636 on 1 procs for 263 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 = -2592.53699873 -2592.53717512 -2592.53717512 Force two-norm initial, final = 0.911332 0.00191499 Force max component initial, final = 0.870539 0.0012479 Final line search alpha, max atom move = 1 0.0012479 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71112 | 0.71112 | 0.71112 | 0.0 | 74.88 Neigh | 0.077524 | 0.077524 | 0.077524 | 0.0 | 8.16 Comm | 0.077366 | 0.077366 | 0.077366 | 0.0 | 8.15 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.03 Other | | 0.08327 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353126 -2592.7817 -2592.7817 -1893.0141 832.01092 -443.96381 -6067.0894 -2592.7817 0 1353200 -2592.786 -2592.786 -217.37876 -148.42939 -430.90182 -72.805072 -2592.786 0 1353300 -2592.7861 -2592.7861 -24.124512 -19.444793 -41.221378 -11.707364 -2592.7861 0 1353400 -2592.7861 -2592.7861 -14.897215 17.811138 -49.03291 -13.469873 -2592.7861 0 1353500 -2592.7861 -2592.7861 0.069799861 0.48539774 -0.021873488 -0.25412467 -2592.7861 0 1353600 -2592.7861 -2592.7861 -0.09275297 -0.14378356 -0.12365175 -0.010823604 -2592.7861 0 1353607 -2592.7861 -2592.7861 0.12907235 -0.17852307 0.44275699 0.12298313 -2592.7861 0 Loop time of 1.38372 on 1 procs for 481 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 = -2592.78169447 -2592.78611789 -2592.78611789 Force two-norm initial, final = 4.32185 0.000335523 Force max component initial, final = 4.06668 0.00029675 Final line search alpha, max atom move = 1 0.00029675 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97923 | 0.97923 | 0.97923 | 0.0 | 70.77 Neigh | 0.24046 | 0.24046 | 0.24046 | 0.0 | 17.38 Comm | 0.033375 | 0.033375 | 0.033375 | 0.0 | 2.41 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.04 Other | | 0.13 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353607 -2593.2213 -2593.2213 -3456.7234 1292.0401 -796.47905 -10865.731 -2593.2213 0 1353700 -2593.2356 -2593.2356 59.802584 63.771809 51.039147 64.596795 -2593.2356 0 1353800 -2593.2356 -2593.2356 0.19900576 -0.67641322 -5.4048663 6.6782969 -2593.2356 0 1353900 -2593.2356 -2593.2356 2.664602 0.65003116 5.9762728 1.3675021 -2593.2356 0 1354000 -2593.2356 -2593.2356 -0.057870973 0.34944805 -0.14810037 -0.37496061 -2593.2356 0 1354100 -2593.2356 -2593.2356 -0.015830977 -0.18471611 0.092245704 0.044977475 -2593.2356 0 1354200 -2593.2356 -2593.2356 -0.0085170443 0.020326271 -0.088677452 0.042800047 -2593.2356 0 1354300 -2593.2356 -2593.2356 -0.0014181269 0.0073797052 -0.00016073538 -0.01147335 -2593.2356 0 1354343 -2593.2356 -2593.2356 6.0772155e-05 -5.9771679e-06 8.5216799e-05 0.00010307683 -2593.2356 0 Loop time of 1.92463 on 1 procs for 736 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 = -2593.22126482 -2593.23564813 -2593.23564813 Force two-norm initial, final = 7.72185 9.44686e-07 Force max component initial, final = 7.28251 2.03875e-07 Final line search alpha, max atom move = 1 2.03875e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 75.42 Neigh | 0.24751 | 0.24751 | 0.24751 | 0.0 | 12.86 Comm | 0.068156 | 0.068156 | 0.068156 | 0.0 | 3.54 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.04 Other | | 0.1563 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354343 -2593.8587 -2593.8587 -5074.0141 1636.3054 -1252.3439 -15606.004 -2593.8587 0 1354400 -2593.8875 -2593.8875 -127.78619 -245.81314 -181.7412 44.195772 -2593.8875 0 1354500 -2593.8887 -2593.8887 -138.38216 -85.10573 -386.93514 56.894393 -2593.8887 0 1354600 -2593.8887 -2593.8887 -4.3324419 6.1014704 -6.9272691 -12.171527 -2593.8887 0 1354700 -2593.8887 -2593.8887 1.4170814 1.5994601 1.8271822 0.82460203 -2593.8887 0 1354800 -2593.8887 -2593.8887 -0.57666294 -4.4350257 1.5848916 1.1201453 -2593.8887 0 1354872 -2593.8887 -2593.8887 0.30715193 -0.52164276 1.5371144 -0.094015786 -2593.8887 0 Loop time of 1.80192 on 1 procs for 529 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 = -2593.85873427 -2593.88868523 -2593.88868523 Force two-norm initial, final = 11.0748 0.00110717 Force max component initial, final = 10.4579 0.00102984 Final line search alpha, max atom move = 1 0.00102984 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 70.30 Neigh | 0.26625 | 0.26625 | 0.26625 | 0.0 | 14.78 Comm | 0.093477 | 0.093477 | 0.093477 | 0.0 | 5.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.03 Other | | 0.1748 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62595 ave 62595 max 62595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62595 Ave neighs/atom = 539.612 Neighbor list builds = 146 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 : 1354872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354872 -2594.6969 -2594.6969 -6482.57 2039.5326 -1483.427 -20003.816 -2594.6969 0 1354900 -2594.7425 -2594.7425 -1557.1063 -95.047536 -6539.7082 1963.4369 -2594.7425 0 1355000 -2594.7472 -2594.7472 -90.485057 8.1859642 -196.14021 -83.500929 -2594.7472 0 1355100 -2594.7473 -2594.7473 -71.649745 37.443318 -125.05082 -127.34174 -2594.7473 0 1355200 -2594.7473 -2594.7473 -11.61249 -15.413606 -10.029138 -9.3947269 -2594.7473 0 1355300 -2594.7473 -2594.7473 -0.78662264 -0.4874963 -1.2022802 -0.67009138 -2594.7473 0 1355400 -2594.7473 -2594.7473 0.0087377865 0.008962394 -0.02642126 0.043672225 -2594.7473 0 1355500 -2594.7473 -2594.7473 0.0015894721 0.0010232434 0.0013513451 0.0023938278 -2594.7473 0 1355600 -2594.7473 -2594.7473 4.8009361e-05 9.5504836e-05 1.5431562e-05 3.3091683e-05 -2594.7473 0 1355659 -2594.7473 -2594.7473 9.5760336e-08 9.5722596e-08 6.0249428e-08 1.3130898e-07 -2594.7473 0 Loop time of 2.72694 on 1 procs for 787 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 = -2594.69685215 -2594.74725946 -2594.74725946 Force two-norm initial, final = 14.1919 1.54673e-10 Force max component initial, final = 13.402 8.7974e-11 Final line search alpha, max atom move = 1 8.7974e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 71.94 Neigh | 0.31307 | 0.31307 | 0.31307 | 0.0 | 11.48 Comm | 0.13785 | 0.13785 | 0.13785 | 0.0 | 5.05 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.61 Other | | 0.2973 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 200 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 : 1355659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355659 -2595.7345 -2595.7345 -7838.8301 2277.1316 -1861.6918 -23931.93 -2595.7345 0 1355700 -2595.8034 -2595.8034 -1526.4931 171.57223 -1228.0334 -3523.0182 -2595.8034 0 1355800 -2595.8082 -2595.8082 -58.955805 -222.5709 -460.92583 506.62932 -2595.8082 0 1355900 -2595.8087 -2595.8087 -17.450605 -25.611187 -37.098484 10.357854 -2595.8087 0 1356000 -2595.8087 -2595.8087 -1.2957393 1.6328606 -2.1878346 -3.3322438 -2595.8087 0 1356100 -2595.8087 -2595.8087 0.54100874 0.23412048 7.9384237 -6.549518 -2595.8087 0 1356200 -2595.8087 -2595.8087 -1.0102764 -1.806896 1.5102694 -2.7342027 -2595.8087 0 1356300 -2595.8087 -2595.8087 -1.1554865 -1.4302503 -1.6758691 -0.36034019 -2595.8087 0 1356400 -2595.8087 -2595.8087 -0.026227379 -0.059034732 -0.030222748 0.010575343 -2595.8087 0 1356500 -2595.8087 -2595.8087 -0.0012915173 -0.0024808374 -0.00039720658 -0.00099650787 -2595.8087 0 1356553 -2595.8087 -2595.8087 3.9105884e-05 2.9820651e-05 8.0593981e-05 6.9030205e-06 -2595.8087 0 Loop time of 2.39561 on 1 procs for 894 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 = -2595.73448377 -2595.80869244 -2595.80869244 Force two-norm initial, final = 16.9888 6.31426e-08 Force max component initial, final = 16.029 5.3963e-08 Final line search alpha, max atom move = 1 5.3963e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6665 | 1.6665 | 1.6665 | 0.0 | 69.57 Neigh | 0.41146 | 0.41146 | 0.41146 | 0.0 | 17.18 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 4.29 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.04 Other | | 0.2136 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 218 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 : 1356553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356553 -2596.958 -2596.958 -8936.4216 2587.4926 -2080.8954 -27315.862 -2596.958 0 1356600 -2597.0513 -2597.0513 -1091.3765 249.91041 -2961.9336 -562.10619 -2597.0513 0 1356700 -2597.0573 -2597.0573 88.120324 -331.79684 363.57882 232.57899 -2597.0573 0 1356800 -2597.0574 -2597.0574 24.141707 102.53166 7.6442277 -37.750764 -2597.0574 0 1356900 -2597.0574 -2597.0574 -14.262593 -13.395037 -16.622537 -12.770206 -2597.0574 0 1357000 -2597.0574 -2597.0574 0.96067383 1.6436783 -1.5231346 2.7614778 -2597.0574 0 1357100 -2597.0574 -2597.0574 0.25410049 1.2572797 -0.12005299 -0.37492525 -2597.0574 0 1357200 -2597.0574 -2597.0574 -0.033288101 -0.070625542 0.07537223 -0.10461099 -2597.0574 0 1357248 -2597.0574 -2597.0574 0.0049792189 0.0092732776 -0.021780382 0.027444761 -2597.0574 0 Loop time of 1.90691 on 1 procs for 695 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 = -2596.95804758 -2597.05739959 -2597.05739959 Force two-norm initial, final = 19.4045 2.62432e-05 Force max component initial, final = 18.2891 1.83759e-05 Final line search alpha, max atom move = 1 1.83759e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3433 | 1.3433 | 1.3433 | 0.0 | 70.44 Neigh | 0.27022 | 0.27022 | 0.27022 | 0.0 | 14.17 Comm | 0.076741 | 0.076741 | 0.076741 | 0.0 | 4.02 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.2156 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62707 ave 62707 max 62707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62707 Ave neighs/atom = 540.578 Neighbor list builds = 214 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 : 1357248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357248 -2598.3372 -2598.3372 -9907.2897 2600.6947 -2248.5721 -30073.992 -2598.3372 0 1357300 -2598.4546 -2598.4546 360.28341 1600.9926 -36.580835 -483.56151 -2598.4546 0 1357400 -2598.4586 -2598.4586 3.1006326 -113.5451 214.92465 -92.077659 -2598.4586 0 1357500 -2598.4587 -2598.4587 34.932883 175.39631 -115.6636 45.065946 -2598.4587 0 1357600 -2598.4587 -2598.4587 -7.7650562 0.98612099 -7.0395403 -17.241749 -2598.4587 0 1357700 -2598.4587 -2598.4587 -0.021316658 0.048193231 -0.12162369 0.0094804849 -2598.4587 0 1357783 -2598.4587 -2598.4587 0.11909409 0.09237413 0.090579694 0.17432843 -2598.4587 0 Loop time of 1.89235 on 1 procs for 535 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 = -2598.33718013 -2598.45871661 -2598.45871661 Force two-norm initial, final = 21.3458 0.000146673 Force max component initial, final = 20.1278 0.000116678 Final line search alpha, max atom move = 1 0.000116678 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 63.07 Neigh | 0.5124 | 0.5124 | 0.5124 | 0.0 | 27.08 Comm | 0.06078 | 0.06078 | 0.06078 | 0.0 | 3.21 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.03 Other | | 0.1249 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62795 ave 62795 max 62795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62795 Ave neighs/atom = 541.336 Neighbor list builds = 198 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 : 1357783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357783 -2599.8094 -2599.8094 -10264.102 2470.3996 -2415.8932 -30846.813 -2599.8094 0 1357800 -2599.9217 -2599.9217 -911.55527 -937.09105 -624.78989 -1172.7849 -2599.9217 0 1357900 -2599.9411 -2599.9411 -136.83854 -468.55401 -192.05898 250.09738 -2599.9411 0 1358000 -2599.9412 -2599.9412 -39.264528 53.656636 -27.885852 -143.56437 -2599.9412 0 1358100 -2599.9412 -2599.9412 -1.7345181 -4.2814125 0.11598482 -1.0381267 -2599.9412 0 1358200 -2599.9412 -2599.9412 8.3083486 36.878952 5.1418396 -17.095746 -2599.9412 0 1358300 -2599.9412 -2599.9412 0.9174035 0.39116333 1.2172202 1.143827 -2599.9412 0 1358399 -2599.9412 -2599.9412 0.021977567 -0.090878989 0.050400699 0.10641099 -2599.9412 0 Loop time of 1.78432 on 1 procs for 616 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 = -2599.8094451 -2599.94124848 -2599.94124848 Force two-norm initial, final = 21.9219 0.000101974 Force max component initial, final = 20.6361 7.11914e-05 Final line search alpha, max atom move = 1 7.11914e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.304 | 1.304 | 1.304 | 0.0 | 73.08 Neigh | 0.25049 | 0.25049 | 0.25049 | 0.0 | 14.04 Comm | 0.077555 | 0.077555 | 0.077555 | 0.0 | 4.35 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.04 Other | | 0.1515 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 198 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 : 1358399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358399 -2601.2554 -2601.2554 -9832.7545 2208.6907 -2412.7469 -29294.207 -2601.2554 0 1358400 -2601.2609 -2601.2609 5119.3575 7745.485 5964.9683 1647.6193 -2601.2609 0 1358500 -2601.3758 -2601.3758 99.432071 481.55109 -806.54163 623.28675 -2601.3758 0 1358600 -2601.3764 -2601.3764 -8.426974 -21.527433 6.2795137 -10.033003 -2601.3764 0 1358700 -2601.3764 -2601.3764 -24.583326 -36.922537 -8.2414771 -28.585963 -2601.3764 0 1358800 -2601.3764 -2601.3764 -4.6607458 -12.664201 -11.626359 10.308323 -2601.3764 0 1358900 -2601.3764 -2601.3764 0.33132508 0.19629617 0.46292743 0.33475166 -2601.3764 0 1359000 -2601.3764 -2601.3764 0.00043666241 0.001492651 -2.0741403e-05 -0.00016192239 -2601.3764 0 1359100 -2601.3764 -2601.3764 9.3105155e-05 0.00021483893 -0.00020545158 0.00026992811 -2601.3764 0 1359143 -2601.3764 -2601.3764 -6.4737723e-06 -1.1568406e-05 -1.3250742e-05 5.3978308e-06 -2601.3764 0 Loop time of 2.72465 on 1 procs for 744 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 = -2601.25538915 -2601.37640885 -2601.37640885 Force two-norm initial, final = 20.8413 1.90903e-08 Force max component initial, final = 19.5889 8.85774e-09 Final line search alpha, max atom move = 1 8.85774e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8367 | 1.8367 | 1.8367 | 0.0 | 67.41 Neigh | 0.47939 | 0.47939 | 0.47939 | 0.0 | 17.59 Comm | 0.1256 | 0.1256 | 0.1256 | 0.0 | 4.61 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.03 Other | | 0.2818 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 206 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 : 1359143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359143 -2602.4884 -2602.4884 -8345.7822 1537.8596 -1979.9954 -24595.211 -2602.4884 0 1359200 -2602.5684 -2602.5684 68.480567 1253.3141 -2147.0689 1099.1965 -2602.5684 0 1359300 -2602.572 -2602.572 -23.935752 -121.38843 81.956047 -32.374875 -2602.572 0 1359400 -2602.5721 -2602.5721 4.1383845 -10.600187 28.327641 -5.3123001 -2602.5721 0 1359500 -2602.5721 -2602.5721 -26.158002 -42.147364 -5.7897583 -30.536884 -2602.5721 0 1359600 -2602.5721 -2602.5721 -0.53823398 1.845754 -4.2785626 0.81810668 -2602.5721 0 1359700 -2602.5721 -2602.5721 -1.5817752 1.1013108 -2.2256884 -3.6209479 -2602.5721 0 1359800 -2602.5721 -2602.5721 0.10084814 0.10282766 -0.16764167 0.36735842 -2602.5721 0 1359900 -2602.5721 -2602.5721 0.12944748 0.57715553 0.04883008 -0.23764318 -2602.5721 0 1360000 -2602.5721 -2602.5721 0.020002659 0.029026024 -0.0090647144 0.040046668 -2602.5721 0 1360100 -2602.5721 -2602.5721 -0.0052040666 -0.0089017252 -0.0070863332 0.00037585858 -2602.5721 0 1360200 -2602.5721 -2602.5721 0.00078233679 0.00078780142 0.00079561497 0.00076359398 -2602.5721 0 1360300 -2602.5721 -2602.5721 -1.9334872e-06 2.6160058e-07 -3.4353607e-06 -2.6267015e-06 -2602.5721 0 1360372 -2602.5721 -2602.5721 -9.8709439e-08 -1.2445631e-07 -3.0835236e-08 -1.4083677e-07 -2602.5721 0 Loop time of 4.27536 on 1 procs for 1229 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 = -2602.48837285 -2602.57210711 -2602.57210711 Force two-norm initial, final = 17.4769 1.63218e-10 Force max component initial, final = 16.44 9.41453e-11 Final line search alpha, max atom move = 1 9.41453e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1179 | 3.1179 | 3.1179 | 0.0 | 72.93 Neigh | 0.48221 | 0.48221 | 0.48221 | 0.0 | 11.28 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 3.70 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.03 Other | | 0.5155 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 210 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 : 1360372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360372 -2603.268 -2603.268 -5144.7339 744.66278 -1131.4471 -15047.417 -2603.268 0 1360400 -2603.297 -2603.297 582.16125 418.05801 981.03766 347.38808 -2603.297 0 1360500 -2603.2991 -2603.2991 -77.151643 -39.379003 -124.79344 -67.28248 -2603.2991 0 1360600 -2603.2991 -2603.2991 35.389714 71.316744 167.71847 -132.86607 -2603.2991 0 1360700 -2603.2992 -2603.2992 -8.4479975 -6.4124862 -1.3756038 -17.555903 -2603.2992 0 1360800 -2603.2992 -2603.2992 0.020543763 -0.028687688 -0.0056502217 0.095969199 -2603.2992 0 1360900 -2603.2992 -2603.2992 0.10515884 0.1638836 0.16463091 -0.013038 -2603.2992 0 1361000 -2603.2992 -2603.2992 0.0024130062 0.0038356098 0.0027243555 0.00067905333 -2603.2992 0 1361069 -2603.2992 -2603.2992 -0.0001737274 -4.0766022e-05 5.9725432e-05 -0.00054014162 -2603.2992 0 Loop time of 2.37699 on 1 procs for 697 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 = -2603.26798375 -2603.29915043 -2603.29915043 Force two-norm initial, final = 10.6982 4.05462e-07 Force max component initial, final = 10.0548 3.60943e-07 Final line search alpha, max atom move = 1 3.60943e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7309 | 1.7309 | 1.7309 | 0.0 | 72.82 Neigh | 0.37846 | 0.37846 | 0.37846 | 0.0 | 15.92 Comm | 0.091622 | 0.091622 | 0.091622 | 0.0 | 3.85 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.03 Other | | 0.1751 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361069 -2603.3823 -2603.3823 -566.71549 -86.16663 145.40598 -1759.3858 -2603.3823 0 1361100 -2603.3827 -2603.3827 13.251023 -84.154544 96.264026 27.643589 -2603.3827 0 1361200 -2603.3827 -2603.3827 -3.3822938 -2.3129039 -3.6148151 -4.2191623 -2603.3827 0 1361300 -2603.3827 -2603.3827 1.6637954 -1.7417072 2.5365667 4.1965267 -2603.3827 0 1361400 -2603.3827 -2603.3827 -0.11469375 -0.20740357 -0.15763418 0.020956524 -2603.3827 0 1361500 -2603.3827 -2603.3827 0.00070791028 0.002124731 0.0013464206 -0.0013474208 -2603.3827 0 1361600 -2603.3827 -2603.3827 1.553898e-06 2.5736469e-06 6.2232322e-06 -4.1351849e-06 -2603.3827 0 1361664 -2603.3827 -2603.3827 4.0708899e-07 2.5076656e-06 -3.5961069e-07 -9.2678797e-07 -2603.3827 0 Loop time of 2.0539 on 1 procs for 595 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 = -2603.38231079 -2603.38273357 -2603.38273357 Force two-norm initial, final = 1.25561 1.92456e-09 Force max component initial, final = 1.17541 1.67527e-09 Final line search alpha, max atom move = 1 1.67527e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5764 | 1.5764 | 1.5764 | 0.0 | 76.75 Neigh | 0.17668 | 0.17668 | 0.17668 | 0.0 | 8.60 Comm | 0.054255 | 0.054255 | 0.054255 | 0.0 | 2.64 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.2458 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 94 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 : 1361664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361664 -2602.785 -2602.785 4356.1579 -1176.8283 1460.7537 12784.548 -2602.785 0 1361700 -2602.8045 -2602.8045 126.82805 399.533 -179.8891 160.84026 -2602.8045 0 1361800 -2602.8055 -2602.8055 -0.50509509 -3.3576517 -6.3362336 8.1786 -2602.8055 0 1361900 -2602.8055 -2602.8055 39.386248 22.092956 69.053821 27.011968 -2602.8055 0 1362000 -2602.8055 -2602.8055 -19.486316 -27.19203 -5.3661054 -25.900814 -2602.8055 0 1362100 -2602.8055 -2602.8055 -2.8512005 -1.695208 -3.1550216 -3.7033718 -2602.8055 0 1362200 -2602.8055 -2602.8055 -0.068438817 -0.09665592 -0.024061378 -0.084599153 -2602.8055 0 1362300 -2602.8055 -2602.8055 0.017663008 0.023230833 0.0039309687 0.025827222 -2602.8055 0 1362400 -2602.8055 -2602.8055 0.00222253 0.0016379602 0.0019984501 0.0030311795 -2602.8055 0 1362500 -2602.8055 -2602.8055 2.7981375e-07 7.2101117e-07 -7.5150795e-07 8.6993804e-07 -2602.8055 0 1362530 -2602.8055 -2602.8055 2.6250501e-07 4.7768083e-07 4.4412983e-07 -1.3429562e-07 -2602.8055 0 Loop time of 2.86947 on 1 procs for 866 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 = -2602.78497036 -2602.80552085 -2602.80552085 Force two-norm initial, final = 9.14569 4.60038e-10 Force max component initial, final = 8.5409 3.19195e-10 Final line search alpha, max atom move = 1 3.19195e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.107 | 2.107 | 2.107 | 0.0 | 73.43 Neigh | 0.2783 | 0.2783 | 0.2783 | 0.0 | 9.70 Comm | 0.13724 | 0.13724 | 0.13724 | 0.0 | 4.78 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.03 Other | | 0.3458 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 128 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 : 1362530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362530 -2601.6435 -2601.6435 8333.2902 -2402.257 2518.2036 24883.924 -2601.6435 0 1362600 -2601.7173 -2601.7173 -1481.2836 -130.24666 -3352.2531 -961.3512 -2601.7173 0 1362700 -2601.7185 -2601.7185 -140.73052 -55.442878 -88.003086 -278.74559 -2601.7185 0 1362800 -2601.7185 -2601.7185 5.2428084 4.5843115 7.8150366 3.3290772 -2601.7185 0 1362900 -2601.7185 -2601.7185 -1.2389894 1.011589 -2.7842462 -1.9443111 -2601.7185 0 1363000 -2601.7185 -2601.7185 0.12287924 -0.68185092 -0.97900267 2.0294913 -2601.7185 0 1363055 -2601.7185 -2601.7185 0.068938904 0.1118936 0.07883285 0.016090266 -2601.7185 0 Loop time of 2.06769 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 = -2601.64353998 -2601.71853264 -2601.71853264 Force two-norm initial, final = 17.7944 9.3418e-05 Force max component initial, final = 16.6265 7.47955e-05 Final line search alpha, max atom move = 1 7.47955e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3792 | 1.3792 | 1.3792 | 0.0 | 66.70 Neigh | 0.48031 | 0.48031 | 0.48031 | 0.0 | 23.23 Comm | 0.072366 | 0.072366 | 0.072366 | 0.0 | 3.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.03 Other | | 0.1351 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 216 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 : 1363055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363055 -2600.2266 -2600.2266 11008.431 -2844.5774 3171.5501 32698.319 -2600.2266 0 1363100 -2600.3428 -2600.3428 277.5519 -1652.461 -2105.094 4590.2106 -2600.3428 0 1363200 -2600.3492 -2600.3492 -40.673439 -72.178985 -5.5607557 -44.280575 -2600.3492 0 1363300 -2600.3494 -2600.3494 -31.298421 -63.812441 -54.944737 24.861914 -2600.3494 0 1363400 -2600.3494 -2600.3494 2.5362972 1.7589172 3.0223857 2.8275887 -2600.3494 0 1363500 -2600.3494 -2600.3494 6.9530471 5.2274186 14.239509 1.3922137 -2600.3494 0 1363600 -2600.3494 -2600.3494 -0.0013344612 -0.0022792256 0.030658966 -0.032383124 -2600.3494 0 1363700 -2600.3494 -2600.3494 -0.0024803414 -0.018282018 -0.01305638 0.023897374 -2600.3494 0 1363800 -2600.3494 -2600.3494 -1.1634204e-05 -1.0243903e-05 -1.4035216e-05 -1.0623493e-05 -2600.3494 0 1363845 -2600.3494 -2600.3494 3.0175612e-08 -2.0694994e-08 3.3153146e-07 -2.2030963e-07 -2600.3494 0 Loop time of 2.83598 on 1 procs for 790 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 = -2600.22660843 -2600.349423 -2600.349423 Force two-norm initial, final = 23.3255 2.81247e-10 Force max component initial, final = 21.8542 2.21651e-10 Final line search alpha, max atom move = 1 2.21651e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0445 | 2.0445 | 2.0445 | 0.0 | 72.09 Neigh | 0.43733 | 0.43733 | 0.43733 | 0.0 | 15.42 Comm | 0.085579 | 0.085579 | 0.085579 | 0.0 | 3.02 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.2674 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 201 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 : 1363845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363845 -2598.7581 -2598.7581 11866.603 -3355.4039 3407.8052 35547.407 -2598.7581 0 1363900 -2598.8954 -2598.8954 727.88171 1103.7479 649.92916 429.9681 -2598.8954 0 1364000 -2598.8988 -2598.8988 74.216908 36.457925 -18.104195 204.297 -2598.8988 0 1364100 -2598.8989 -2598.8989 -10.494979 -16.644942 -15.015036 0.17504111 -2598.8989 0 1364200 -2598.8989 -2598.8989 -7.2609134 -16.554275 -10.814583 5.5861181 -2598.8989 0 1364300 -2598.8989 -2598.8989 -4.0102298 -4.5307471 -5.3838674 -2.1160748 -2598.8989 0 1364378 -2598.8989 -2598.8989 -0.20600986 -0.3705804 -0.32225271 0.074803527 -2598.8989 0 Loop time of 2.01604 on 1 procs for 533 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 = -2598.75807029 -2598.89888938 -2598.89888938 Force two-norm initial, final = 25.3495 0.000430472 Force max component initial, final = 23.7675 0.000247912 Final line search alpha, max atom move = 1 0.000247912 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3444 | 1.3444 | 1.3444 | 0.0 | 66.68 Neigh | 0.39432 | 0.39432 | 0.39432 | 0.0 | 19.56 Comm | 0.13097 | 0.13097 | 0.13097 | 0.0 | 6.50 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.03 Other | | 0.1456 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 200 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 : 1364378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364378 -2599.7095 -2599.7095 -6222.9258 -1293.3476 963.81154 -18339.241 -2599.7095 0 1364400 -2599.7484 -2599.7484 -754.19748 649.07226 1654.7786 -4566.4432 -2599.7484 0 1364500 -2599.7537 -2599.7537 29.000772 -19.961855 -50.573559 157.53773 -2599.7537 0 1364600 -2599.7538 -2599.7538 -46.976748 -113.36927 2.1639393 -29.724913 -2599.7538 0 1364700 -2599.7538 -2599.7538 -15.357629 -25.792897 -5.8786981 -14.40129 -2599.7538 0 1364800 -2599.7538 -2599.7538 -0.8021112 0.85407058 -0.84520786 -2.4151963 -2599.7538 0 1364871 -2599.7538 -2599.7538 -0.81038691 -0.3254052 -1.7950615 -0.31069408 -2599.7538 0 Loop time of 1.86976 on 1 procs for 493 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 = -2599.70947403 -2599.75378915 -2599.75378915 Force two-norm initial, final = 13.0074 0.00171884 Force max component initial, final = 12.267 0.00120036 Final line search alpha, max atom move = 1 0.00120036 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 60.47 Neigh | 0.45218 | 0.45218 | 0.45218 | 0.0 | 24.18 Comm | 0.066972 | 0.066972 | 0.066972 | 0.0 | 3.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.03 Other | | 0.2193 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 174 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 : 1364871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364871 -2598.2713 -2598.2713 11054.468 -3903.8029 3787.4279 33279.779 -2598.2713 0 1364900 -2598.3875 -2598.3875 1334.5161 541.44831 4724.3244 -1262.2243 -2598.3875 0 1365000 -2598.3948 -2598.3948 289.55821 -38.691441 452.9774 454.38867 -2598.3948 0 1365100 -2598.3951 -2598.3951 -2.3271109 -5.7109216 22.341202 -23.611614 -2598.3951 0 1365200 -2598.3952 -2598.3952 -8.9598733 -6.3328453 -5.2662975 -15.280477 -2598.3952 0 1365300 -2598.3952 -2598.3952 2.1453145 3.28609 1.3514334 1.7984199 -2598.3952 0 1365400 -2598.3952 -2598.3952 0.41730995 0.52331951 0.0075309847 0.72107936 -2598.3952 0 1365419 -2598.3952 -2598.3952 -0.26990839 -0.9268147 0.54950918 -0.43241965 -2598.3952 0 Loop time of 2.06975 on 1 procs for 548 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 = -2598.27130288 -2598.39515396 -2598.39515396 Force two-norm initial, final = 23.8206 0.000789713 Force max component initial, final = 22.2551 0.000620106 Final line search alpha, max atom move = 1 0.000620106 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 71.87 Neigh | 0.35719 | 0.35719 | 0.35719 | 0.0 | 17.26 Comm | 0.074661 | 0.074661 | 0.074661 | 0.0 | 3.61 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.03 Other | | 0.1495 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 169 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 : 1365419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365419 -2597.0493 -2597.0493 10248.975 -3554.0674 3365.6388 30935.353 -2597.0493 0 1365500 -2597.1536 -2597.1536 101.62499 4.6013298 21.184087 279.08954 -2597.1536 0 1365600 -2597.1549 -2597.1549 -65.488664 -95.793491 -69.802919 -30.869584 -2597.1549 0 1365700 -2597.155 -2597.155 -1.7520869 -3.1780045 -0.84293813 -1.235318 -2597.155 0 1365800 -2597.155 -2597.155 2.6631566 2.3055351 10.397666 -4.7137309 -2597.155 0 1365898 -2597.155 -2597.155 0.15670736 0.96459597 -0.48461853 -0.0098553708 -2597.155 0 Loop time of 1.84198 on 1 procs for 479 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 = -2597.04928698 -2597.1549641 -2597.1549641 Force two-norm initial, final = 22.1025 0.00084178 Force max component initial, final = 20.6957 0.000645612 Final line search alpha, max atom move = 1 0.000645612 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 67.95 Neigh | 0.32176 | 0.32176 | 0.32176 | 0.0 | 17.47 Comm | 0.083143 | 0.083143 | 0.083143 | 0.0 | 4.51 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Other | | 0.1848 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 174 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 : 1365898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365898 -2596.0039 -2596.0039 8894.2864 -3088.216 2813.4921 26957.583 -2596.0039 0 1365900 -2596.0101 -2596.0101 1458.5604 5640.9556 4060.7588 -5326.0331 -2596.0101 0 1366000 -2596.0835 -2596.0835 -426.77184 -888.37967 -101.05905 -290.8768 -2596.0835 0 1366100 -2596.084 -2596.084 -33.360779 -55.178564 -33.420995 -11.482778 -2596.084 0 1366200 -2596.0841 -2596.0841 2.1952889 1.6107168 2.4896171 2.4855328 -2596.0841 0 1366300 -2596.0841 -2596.0841 3.2886481 3.3504444 3.1928456 3.3226542 -2596.0841 0 1366400 -2596.0841 -2596.0841 -0.63196799 -2.5847063 1.1248416 -0.43603927 -2596.0841 0 1366500 -2596.0841 -2596.0841 0.066877982 -0.1623466 0.18559477 0.17738578 -2596.0841 0 1366600 -2596.0841 -2596.0841 -0.0066067091 -0.024239373 0.0074199855 -0.0030007398 -2596.0841 0 1366659 -2596.0841 -2596.0841 -0.0011681919 -0.0005315473 -0.0016248705 -0.0013481579 -2596.0841 0 Loop time of 2.7667 on 1 procs for 761 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 = -2596.003905 -2596.08405488 -2596.08405488 Force two-norm initial, final = 19.2368 3.01128e-06 Force max component initial, final = 18.0414 1.08777e-06 Final line search alpha, max atom move = 1 1.08777e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9647 | 1.9647 | 1.9647 | 0.0 | 71.01 Neigh | 0.40993 | 0.40993 | 0.40993 | 0.0 | 14.82 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 4.23 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.03 Other | | 0.2739 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 188 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 : 1366659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366659 -2595.1546 -2595.1546 7264.4642 -2576.5719 2267.7164 22102.248 -2595.1546 0 1366700 -2595.2065 -2595.2065 -924.27051 -1910.8131 -405.52035 -456.47804 -2595.2065 0 1366800 -2595.2089 -2595.2089 133.05997 141.92509 168.73044 88.524372 -2595.2089 0 1366900 -2595.2089 -2595.2089 -0.81658902 -33.422785 22.152854 8.8201648 -2595.2089 0 1367000 -2595.2089 -2595.2089 -6.6671345 -10.417273 2.1326434 -11.716774 -2595.2089 0 1367100 -2595.2089 -2595.2089 -0.62610386 0.90847473 -2.0248983 -0.76188799 -2595.2089 0 1367200 -2595.2089 -2595.2089 -0.91905813 -1.9283184 -1.6582532 0.82939719 -2595.2089 0 1367300 -2595.2089 -2595.2089 0.27807407 -0.068086487 0.43471683 0.46759187 -2595.2089 0 1367400 -2595.2089 -2595.2089 0.00043731896 -5.3503764e-05 0.0017755455 -0.00041008491 -2595.2089 0 1367500 -2595.2089 -2595.2089 -5.7089286e-06 -7.3050839e-06 -7.3555901e-07 -9.086143e-06 -2595.2089 0 1367544 -2595.2089 -2595.2089 -1.1853505e-06 -7.2593205e-07 -9.3428518e-07 -1.8958342e-06 -2595.2089 0 Loop time of 2.29575 on 1 procs for 885 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 = -2595.15463732 -2595.20892192 -2595.20892192 Force two-norm initial, final = 15.7658 1.50912e-09 Force max component initial, final = 14.797 1.2692e-09 Final line search alpha, max atom move = 1 1.2692e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 67.42 Neigh | 0.37423 | 0.37423 | 0.37423 | 0.0 | 16.30 Comm | 0.098926 | 0.098926 | 0.098926 | 0.0 | 4.31 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.05 Other | | 0.2735 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 165 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 : 1367544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367544 -2594.5059 -2594.5059 5517.8806 -2065.313 1692.9621 16925.993 -2594.5059 0 1367600 -2594.5373 -2594.5373 232.33826 -180.40785 2183.4224 -1305.9997 -2594.5373 0 1367700 -2594.538 -2594.538 -17.408061 124.82229 -11.927087 -165.11939 -2594.538 0 1367800 -2594.538 -2594.538 -5.0194861 -7.6553764 0.34428356 -7.7473654 -2594.538 0 1367900 -2594.538 -2594.538 1.1641121 1.0581676 1.40467 1.0294987 -2594.538 0 1368000 -2594.538 -2594.538 0.28155662 -1.9778543 0.72248816 2.100036 -2594.538 0 1368100 -2594.538 -2594.538 0.14141316 0.22943442 0.06816724 0.12663781 -2594.538 0 1368200 -2594.538 -2594.538 0.18797153 0.14014891 0.34705079 0.076714891 -2594.538 0 1368300 -2594.538 -2594.538 0.0028777726 -0.024401008 0.012287045 0.020747281 -2594.538 0 1368400 -2594.538 -2594.538 -1.2101813e-05 -0.00078307962 0.00038279123 0.00036398294 -2594.538 0 1368500 -2594.538 -2594.538 -0.00017821188 -0.00020808081 -0.0004209051 9.4350262e-05 -2594.538 0 1368520 -2594.538 -2594.538 0.0001895011 8.539173e-05 0.00025310066 0.00023001091 -2594.538 0 Loop time of 2.30521 on 1 procs for 976 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 = -2594.50586748 -2594.53803431 -2594.53803431 Force two-norm initial, final = 12.0722 2.55439e-07 Force max component initial, final = 11.3348 1.69528e-07 Final line search alpha, max atom move = 1 1.69528e-07 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 72.19 Neigh | 0.27285 | 0.27285 | 0.27285 | 0.0 | 11.84 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 5.31 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.05 Other | | 0.2445 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 183 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 : 1368520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368520 -2594.0594 -2594.0594 3849.7718 -1560.4998 1211.7975 11898.018 -2594.0594 0 1368600 -2594.0748 -2594.0748 -271.48567 -104.4595 -307.50422 -402.49329 -2594.0748 0 1368700 -2594.075 -2594.075 2.2277473 -13.983519 3.8961512 16.77061 -2594.075 0 1368800 -2594.075 -2594.075 -2.4791033 -6.1689687 2.3639676 -3.6323089 -2594.075 0 1368900 -2594.075 -2594.075 -1.7999198 0.29058139 -0.31259073 -5.3777501 -2594.075 0 1369000 -2594.075 -2594.075 0.021613008 0.014985091 0.029604669 0.020249264 -2594.075 0 1369093 -2594.075 -2594.075 -0.0011864238 -0.0011948761 -0.0011316536 -0.0012327415 -2594.075 0 Loop time of 1.49357 on 1 procs for 573 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 = -2594.05935722 -2594.07497753 -2594.07497753 Force two-norm initial, final = 8.47841 2.58478e-06 Force max component initial, final = 7.96953 8.25711e-07 Final line search alpha, max atom move = 1 8.25711e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 74.84 Neigh | 0.16036 | 0.16036 | 0.16036 | 0.0 | 10.74 Comm | 0.047224 | 0.047224 | 0.047224 | 0.0 | 3.16 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.05 Other | | 0.1674 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 141 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 : 1369093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369093 -2593.8139 -2593.8139 2143.5926 -659.44765 634.66453 6455.5609 -2593.8139 0 1369100 -2593.8171 -2593.8171 431.67773 321.98505 -147.21971 1120.2678 -2593.8171 0 1369200 -2593.8187 -2593.8187 -11.948047 31.235393 -29.327807 -37.751728 -2593.8187 0 1369300 -2593.8187 -2593.8187 -6.0844141 -8.1301858 -4.5082402 -5.6148163 -2593.8187 0 1369400 -2593.8187 -2593.8187 1.1946481 6.5094018 5.8282578 -8.7537152 -2593.8187 0 1369500 -2593.8187 -2593.8187 -0.18886808 -0.24047934 -1.0344699 0.70834495 -2593.8187 0 1369600 -2593.8187 -2593.8187 0.10027685 -0.010145443 -0.0038080342 0.31478402 -2593.8187 0 1369700 -2593.8187 -2593.8187 -0.0088311873 -0.0074351008 0.011080796 -0.030139257 -2593.8187 0 1369800 -2593.8187 -2593.8187 -0.006141046 -0.0037662206 -0.0063541669 -0.0083027507 -2593.8187 0 1369865 -2593.8187 -2593.8187 -1.5678397e-05 -5.0897438e-05 -1.8229389e-05 2.2091635e-05 -2593.8187 0 Loop time of 2.15259 on 1 procs for 772 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 = -2593.81394198 -2593.81873171 -2593.81873171 Force two-norm initial, final = 4.59054 2.02399e-07 Force max component initial, final = 4.32475 4.84428e-08 Final line search alpha, max atom move = 1 4.84428e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 70.36 Neigh | 0.31904 | 0.31904 | 0.31904 | 0.0 | 14.82 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 5.01 Output | 0.012504 | 0.012504 | 0.012504 | 0.0 | 0.58 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.04 Other | | 0.1978 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369865 -2593.7675 -2593.7675 447.06461 -172.49851 194.72863 1318.9637 -2593.7675 0 1369900 -2593.7677 -2593.7677 -69.636988 -230.67699 34.951453 -13.185433 -2593.7677 0 1370000 -2593.7677 -2593.7677 -7.5716043 3.5362054 -13.732119 -12.5189 -2593.7677 0 1370100 -2593.7677 -2593.7677 -0.06703617 0.23714256 0.1195178 -0.55776886 -2593.7677 0 1370200 -2593.7677 -2593.7677 0.29272948 0.035329302 -0.1676172 1.0104763 -2593.7677 0 1370300 -2593.7677 -2593.7677 -0.02088135 -0.0060413931 -0.016583398 -0.040019258 -2593.7677 0 1370399 -2593.7677 -2593.7677 1.1914383e-05 0.00012342312 0.00016086383 -0.00024854381 -2593.7677 0 Loop time of 1.34672 on 1 procs for 534 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 = -2593.76754765 -2593.76774762 -2593.76774762 Force two-norm initial, final = 0.944413 2.30214e-07 Force max component initial, final = 0.883688 1.66521e-07 Final line search alpha, max atom move = 1 1.66521e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 75.18 Neigh | 0.10604 | 0.10604 | 0.10604 | 0.0 | 7.87 Comm | 0.083218 | 0.083218 | 0.083218 | 0.0 | 6.18 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.1443 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370399 -2593.9204 -2593.9204 -1270.8092 429.49135 -388.07414 -3853.8447 -2593.9204 0 1370400 -2593.9205 -2593.9205 622.60274 995.67674 717.4022 154.72928 -2593.9205 0 1370500 -2593.9221 -2593.9221 -25.573001 -7.0260884 -61.97801 -7.7149028 -2593.9221 0 1370600 -2593.9221 -2593.9221 0.50345273 0.53749897 0.78010719 0.19275203 -2593.9221 0 1370700 -2593.9221 -2593.9221 0.71512143 0.98499683 0.8368581 0.32350935 -2593.9221 0 1370800 -2593.9221 -2593.9221 0.059319601 -0.12914401 0.16246122 0.1446416 -2593.9221 0 1370900 -2593.9221 -2593.9221 0.00057841782 0.0019526768 -0.00055224971 0.0003348264 -2593.9221 0 1371000 -2593.9221 -2593.9221 3.2505238e-05 2.768225e-06 4.9179497e-05 4.5567992e-05 -2593.9221 0 1371028 -2593.9221 -2593.9221 2.0893866e-06 1.9788085e-06 -1.4213505e-05 1.8502856e-05 -2593.9221 0 Loop time of 1.65739 on 1 procs for 629 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 = -2593.92041213 -2593.92210842 -2593.92210842 Force two-norm initial, final = 2.73517 1.58201e-08 Force max component initial, final = 2.58207 1.23969e-08 Final line search alpha, max atom move = 1 1.23969e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 72.08 Neigh | 0.22537 | 0.22537 | 0.22537 | 0.0 | 13.60 Comm | 0.058468 | 0.058468 | 0.058468 | 0.0 | 3.53 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.178 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 94 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 : 1371028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371028 -2594.2738 -2594.2738 -2726.3534 1265.0727 -864.43312 -8579.6998 -2594.2738 0 1371100 -2594.2826 -2594.2826 -1.2266165 -86.308707 375.57263 -292.94378 -2594.2826 0 1371200 -2594.2827 -2594.2827 7.8656707 -6.3287583 50.498711 -20.572941 -2594.2827 0 1371300 -2594.2827 -2594.2827 -4.8684814 -4.5144396 0.08678712 -10.177792 -2594.2827 0 1371400 -2594.2827 -2594.2827 3.3077087 10.674406 -3.2877923 2.5365119 -2594.2827 0 1371500 -2594.2827 -2594.2827 0.044552977 -0.29281703 0.10757282 0.31890314 -2594.2827 0 1371600 -2594.2827 -2594.2827 0.053218697 0.10606611 0.032634159 0.020955819 -2594.2827 0 1371700 -2594.2827 -2594.2827 0.019657929 0.02267744 -0.0006173857 0.036913732 -2594.2827 0 1371800 -2594.2827 -2594.2827 -3.4760896e-06 -4.8447019e-05 7.4572592e-05 -3.6553842e-05 -2594.2827 0 1371900 -2594.2827 -2594.2827 2.3336305e-07 7.60278e-09 7.7755072e-07 -8.5064332e-08 -2594.2827 0 1371928 -2594.2827 -2594.2827 -1.6701691e-07 -2.3763476e-07 -1.2826294e-07 -1.3515303e-07 -2594.2827 0 Loop time of 2.17575 on 1 procs for 900 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 = -2594.27378688 -2594.28271063 -2594.28271063 Force two-norm initial, final = 6.13244 2.57607e-10 Force max component initial, final = 5.74807 1.59184e-10 Final line search alpha, max atom move = 1 1.59184e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6189 | 1.6189 | 1.6189 | 0.0 | 74.41 Neigh | 0.23088 | 0.23088 | 0.23088 | 0.0 | 10.61 Comm | 0.068209 | 0.068209 | 0.068209 | 0.0 | 3.13 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.05 Other | | 0.2565 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 160 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 : 1371928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371928 -2594.8277 -2594.8277 -4443.9993 1578.9825 -1336.6582 -13574.322 -2594.8277 0 1372000 -2594.8495 -2594.8495 -306.81515 -857.29876 -570.89234 507.74566 -2594.8495 0 1372100 -2594.8498 -2594.8498 2.0312242 8.7194307 4.2030245 -6.8287826 -2594.8498 0 1372200 -2594.8498 -2594.8498 -8.2910018 -2.0236681 1.8941259 -24.743463 -2594.8498 0 1372300 -2594.8498 -2594.8498 -0.66627948 0.059331075 -1.1806412 -0.87752829 -2594.8498 0 1372400 -2594.8498 -2594.8498 0.14135641 3.909638 -2.7274841 -0.75808467 -2594.8498 0 1372500 -2594.8498 -2594.8498 -3.7239271 -1.0734656 -4.5835734 -5.5147422 -2594.8498 0 1372600 -2594.8498 -2594.8498 0.3473981 0.48391389 0.26558915 0.29269126 -2594.8498 0 1372687 -2594.8498 -2594.8498 -0.064062245 0.091313003 -0.1249726 -0.15852714 -2594.8498 0 Loop time of 2.02209 on 1 procs for 759 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 = -2594.82769293 -2594.84983624 -2594.84983624 Force two-norm initial, final = 9.64937 0.000214556 Force max component initial, final = 9.09318 0.000106195 Final line search alpha, max atom move = 1 0.000106195 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3173 | 1.3173 | 1.3173 | 0.0 | 65.15 Neigh | 0.40219 | 0.40219 | 0.40219 | 0.0 | 19.89 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 5.07 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.04 Other | | 0.1989 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 188 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 : 1372687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372687 -2595.5832 -2595.5832 -5785.6677 2097.5262 -1754.9476 -17699.582 -2595.5832 0 1372700 -2595.6153 -2595.6153 -806.05277 -531.06216 -548.77667 -1338.3195 -2595.6153 0 1372800 -2595.6228 -2595.6228 46.962864 100.50159 76.2454 -35.858396 -2595.6228 0 1372900 -2595.6229 -2595.6229 -7.7349087 16.555743 4.026093 -43.786562 -2595.6229 0 1373000 -2595.6229 -2595.6229 -3.0405434 -0.86269222 -6.181586 -2.0773518 -2595.6229 0 1373100 -2595.6229 -2595.6229 1.1725092 2.077639 0.11842403 1.3214645 -2595.6229 0 1373200 -2595.6229 -2595.6229 7.1793553e-05 0.015137873 0.010885662 -0.025808154 -2595.6229 0 1373217 -2595.6229 -2595.6229 -0.047681708 -0.074915573 -0.018458766 -0.049670786 -2595.6229 0 Loop time of 1.30352 on 1 procs for 530 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 = -2595.58321603 -2595.62291628 -2595.62291628 Force two-norm initial, final = 12.6152 6.57698e-05 Force max component initial, final = 11.8543 5.01602e-05 Final line search alpha, max atom move = 1 5.01602e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86571 | 0.86571 | 0.86571 | 0.0 | 66.41 Neigh | 0.27056 | 0.27056 | 0.27056 | 0.0 | 20.76 Comm | 0.060483 | 0.060483 | 0.060483 | 0.0 | 4.64 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.04 Other | | 0.106 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 168 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 : 1373217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373217 -2596.537 -2596.537 -7092.1067 2586.24 -2137.4747 -21725.086 -2596.537 0 1373300 -2596.5974 -2596.5974 1538.9508 1941.9159 1003.8634 1671.0732 -2596.5974 0 1373400 -2596.5983 -2596.5983 -17.283243 4.893652 -18.188285 -38.555096 -2596.5983 0 1373500 -2596.5983 -2596.5983 -0.58278967 -24.376336 17.099516 5.5284514 -2596.5983 0 1373600 -2596.5983 -2596.5983 0.037595947 -0.10447611 -0.18277331 0.40003726 -2596.5983 0 1373700 -2596.5983 -2596.5983 0.005474193 0.044105836 0.059088261 -0.086771518 -2596.5983 0 1373800 -2596.5983 -2596.5983 0.0024221286 -0.0092580846 0.0059548117 0.010569659 -2596.5983 0 1373900 -2596.5983 -2596.5983 0.00033019078 0.0019340661 -0.0012103827 0.00026688895 -2596.5983 0 1374000 -2596.5983 -2596.5983 -1.7882356e-06 3.1223944e-05 -3.0989702e-05 -5.5989485e-06 -2596.5983 0 1374100 -2596.5983 -2596.5983 -6.44465e-08 -3.7838022e-07 -1.270442e-07 3.1208492e-07 -2596.5983 0 1374146 -2596.5983 -2596.5983 -1.914796e-08 -5.1794246e-08 -2.1022047e-08 1.5372412e-08 -2596.5983 0 Loop time of 2.77609 on 1 procs for 929 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 = -2596.53697702 -2596.59829648 -2596.59829648 Force two-norm initial, final = 15.4936 6.07746e-11 Force max component initial, final = 14.5466 3.46677e-11 Final line search alpha, max atom move = 1 3.46677e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.115 | 2.115 | 2.115 | 0.0 | 76.19 Neigh | 0.26563 | 0.26563 | 0.26563 | 0.0 | 9.57 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 5.41 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.04 Other | | 0.244 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 174 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 : 1374146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374146 -2597.6744 -2597.6744 -8253.8439 2898.0457 -2529.3726 -25130.205 -2597.6744 0 1374200 -2597.7562 -2597.7562 -229.3638 -13.027516 -653.47645 -21.587431 -2597.7562 0 1374300 -2597.7586 -2597.7586 122.36921 160.41871 100.85553 105.83339 -2597.7586 0 1374400 -2597.7586 -2597.7586 -21.429782 -32.296361 -14.489814 -17.503171 -2597.7586 0 1374500 -2597.7586 -2597.7586 -3.0462152 -1.5974534 -12.619756 5.0785634 -2597.7586 0 1374600 -2597.7586 -2597.7586 3.7942678 6.354968 -0.66117567 5.689011 -2597.7586 0 1374700 -2597.7586 -2597.7586 -0.14442478 -0.38191157 0.44713609 -0.49849887 -2597.7586 0 1374800 -2597.7586 -2597.7586 -0.1410807 -0.095497998 -0.31967245 -0.0080716599 -2597.7586 0 1374886 -2597.7586 -2597.7586 8.1458006e-05 0.00036492858 0.00021899664 -0.0003395512 -2597.7586 0 Loop time of 1.65646 on 1 procs for 740 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 = -2597.67444792 -2597.75858829 -2597.75858829 Force two-norm initial, final = 17.9327 3.75257e-06 Force max component initial, final = 16.8214 6.9753e-07 Final line search alpha, max atom move = 1 6.9753e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 69.95 Neigh | 0.23867 | 0.23867 | 0.23867 | 0.0 | 14.41 Comm | 0.085052 | 0.085052 | 0.085052 | 0.0 | 5.13 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.05 Other | | 0.173 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 200 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 : 1374886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374886 -2598.9621 -2598.9621 -9301.56 3063.594 -2909.9175 -28058.357 -2598.9621 0 1374900 -2599.0468 -2599.0468 190.30854 -2734.1065 4748.4784 -1443.4463 -2599.0468 0 1375000 -2599.0668 -2599.0668 -316.90004 369.66426 -734.90316 -585.46123 -2599.0668 0 1375100 -2599.067 -2599.067 11.60966 137.29202 2.5478711 -105.01091 -2599.067 0 1375200 -2599.067 -2599.067 -6.6588619 -1.9886306 -11.293295 -6.6946603 -2599.067 0 1375300 -2599.067 -2599.067 6.6029371 0.19047911 13.660664 5.9576687 -2599.067 0 1375400 -2599.067 -2599.067 -0.016993752 -0.040899902 -0.005878229 -0.0042031247 -2599.067 0 1375500 -2599.067 -2599.067 0.00047712568 0.0021837345 -0.00021330706 -0.00053905037 -2599.067 0 1375600 -2599.067 -2599.067 -3.9728433e-05 -0.00013608143 6.3125284e-06 1.05836e-05 -2599.067 0 1375700 -2599.067 -2599.067 -3.7207205e-07 -6.8775474e-07 -4.3668891e-08 -3.8479251e-07 -2599.067 0 1375743 -2599.067 -2599.067 4.3189442e-08 6.0570422e-08 5.1382641e-09 6.3859639e-08 -2599.067 0 Loop time of 1.92226 on 1 procs for 857 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 = -2598.96212503 -2599.06698747 -2599.06698747 Force two-norm initial, final = 19.9999 7.14848e-11 Force max component initial, final = 18.7747 4.27323e-11 Final line search alpha, max atom move = 1 4.27323e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 72.77 Neigh | 0.26323 | 0.26323 | 0.26323 | 0.0 | 13.69 Comm | 0.07099 | 0.07099 | 0.07099 | 0.0 | 3.69 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Other | | 0.188 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 224 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 : 1375743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375743 -2600.3356 -2600.3356 -9716.2702 3083.6428 -3349.3526 -28883.101 -2600.3356 0 1375800 -2600.4473 -2600.4473 597.98362 983.03291 61.639659 749.27829 -2600.4473 0 1375900 -2600.4497 -2600.4497 -73.05758 -48.647786 -152.33991 -18.185039 -2600.4497 0 1376000 -2600.4498 -2600.4498 -15.678384 -32.134792 -18.39281 3.4924489 -2600.4498 0 1376100 -2600.4498 -2600.4498 4.6004106 3.6935677 5.8484182 4.2592459 -2600.4498 0 1376200 -2600.4498 -2600.4498 -0.6868551 -0.45666742 -0.5912357 -1.0126622 -2600.4498 0 1376300 -2600.4498 -2600.4498 0.12558309 0.31882991 0.16833671 -0.11041735 -2600.4498 0 1376400 -2600.4498 -2600.4498 0.014618532 -0.028763086 -0.0075284399 0.080147121 -2600.4498 0 1376500 -2600.4498 -2600.4498 1.1707922e-05 -1.7766348e-05 1.1481567e-05 4.1408548e-05 -2600.4498 0 1376509 -2600.4498 -2600.4498 -0.00020271953 6.4553008e-05 -0.00027065878 -0.00040205283 -2600.4498 0 Loop time of 2.49014 on 1 procs for 766 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 = -2600.33558803 -2600.44978013 -2600.44978013 Force two-norm initial, final = 20.6327 3.31685e-07 Force max component initial, final = 19.3189 2.68934e-07 Final line search alpha, max atom move = 1 2.68934e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8833 | 1.8833 | 1.8833 | 0.0 | 75.63 Neigh | 0.27122 | 0.27122 | 0.27122 | 0.0 | 10.89 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 4.06 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.04 Other | | 0.2334 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 170 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 : 1376509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376509 -2601.6727 -2601.6727 -9228.6503 3039.0222 -3463.7058 -27261.267 -2601.6727 0 1376600 -2601.7752 -2601.7752 3.6387036 -213.12446 161.88526 62.155311 -2601.7752 0 1376700 -2601.7762 -2601.7762 -23.445872 23.601684 -22.613051 -71.326249 -2601.7762 0 1376800 -2601.7762 -2601.7762 -0.51803354 50.01922 -21.60859 -29.964731 -2601.7762 0 1376900 -2601.7762 -2601.7762 -2.5942942 -0.54196813 -5.2239006 -2.0170138 -2601.7762 0 1377000 -2601.7762 -2601.7762 -0.0052513525 -0.11365542 0.3766998 -0.27879844 -2601.7762 0 1377100 -2601.7762 -2601.7762 -0.00098900311 -0.024087585 0.074295268 -0.053174692 -2601.7762 0 1377200 -2601.7762 -2601.7762 0.0091215715 -0.043965975 -0.020045674 0.091376363 -2601.7762 0 1377214 -2601.7762 -2601.7762 0.00050562807 0.0023107877 0.0034260419 -0.0042199455 -2601.7762 0 Loop time of 2.76536 on 1 procs for 705 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 = -2601.67266492 -2601.77618216 -2601.77618216 Force two-norm initial, final = 19.5275 1.47937e-05 Force max component initial, final = 18.2268 3.1098e-06 Final line search alpha, max atom move = 1 3.1098e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0345 | 2.0345 | 2.0345 | 0.0 | 73.57 Neigh | 0.37161 | 0.37161 | 0.37161 | 0.0 | 13.44 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 4.09 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Other | | 0.2452 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 158 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 : 1377214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377214 -2602.7857 -2602.7857 -7665.8061 2644.406 -3211.0046 -22430.82 -2602.7857 0 1377300 -2602.8541 -2602.8541 -2423.8694 -1290.1553 -3047.3317 -2934.1212 -2602.8541 0 1377400 -2602.8545 -2602.8545 -78.363327 -41.721278 -167.75698 -25.611727 -2602.8545 0 1377500 -2602.8546 -2602.8546 -20.707559 6.564139 20.558378 -89.245195 -2602.8546 0 1377600 -2602.8546 -2602.8546 -7.8541398 -12.327975 -3.3921098 -7.8423343 -2602.8546 0 1377700 -2602.8546 -2602.8546 5.3482535 2.5033534 4.6241147 8.9172923 -2602.8546 0 1377800 -2602.8546 -2602.8546 -0.092642038 -0.10637406 -0.020961761 -0.15059029 -2602.8546 0 1377900 -2602.8546 -2602.8546 0.015419126 -0.0042034485 -0.040745083 0.091205909 -2602.8546 0 1378000 -2602.8546 -2602.8546 -0.00073530736 -0.00010576662 -0.00037598856 -0.0017241669 -2602.8546 0 1378100 -2602.8546 -2602.8546 2.5910112e-06 2.7868423e-06 2.5314624e-06 2.454729e-06 -2602.8546 0 1378164 -2602.8546 -2602.8546 3.4066976e-07 3.2224763e-07 8.2369285e-07 -1.2393121e-07 -2602.8546 0 Loop time of 2.98402 on 1 procs for 950 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 = -2602.78569173 -2602.85456373 -2602.85456373 Force two-norm initial, final = 16.101 6.50366e-10 Force max component initial, final = 14.9916 5.50398e-10 Final line search alpha, max atom move = 1 5.50398e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1011 | 2.1011 | 2.1011 | 0.0 | 70.41 Neigh | 0.41563 | 0.41563 | 0.41563 | 0.0 | 13.93 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 4.28 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.04 Other | | 0.3382 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 210 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 : 1378164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378164 -2603.436 -2603.436 -4158.2889 2371.407 -2366.0521 -12480.222 -2603.436 0 1378200 -2603.4562 -2603.4562 307.79843 -275.61989 -158.49464 1357.5098 -2603.4562 0 1378300 -2603.4577 -2603.4577 -43.687757 -49.283782 -39.253274 -42.526214 -2603.4577 0 1378400 -2603.4578 -2603.4578 0.67785974 -25.820031 9.632899 18.220712 -2603.4578 0 1378500 -2603.4578 -2603.4578 1.2121789 1.1952166 1.358748 1.0825723 -2603.4578 0 1378600 -2603.4578 -2603.4578 0.021150815 -0.2977104 0.1594004 0.20176245 -2603.4578 0 1378700 -2603.4578 -2603.4578 0.0031245843 -0.0057032355 -0.0044071376 0.019484126 -2603.4578 0 1378800 -2603.4578 -2603.4578 1.7816617e-05 1.6748826e-05 -3.4245952e-05 7.0946978e-05 -2603.4578 0 1378883 -2603.4578 -2603.4578 -1.5970898e-06 -1.7886086e-06 6.1579666e-07 -3.6184574e-06 -2603.4578 0 Loop time of 2.00859 on 1 procs for 719 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 = -2603.43600826 -2603.45775919 -2603.45775919 Force two-norm initial, final = 9.13048 3.82483e-09 Force max component initial, final = 8.33869 2.41779e-09 Final line search alpha, max atom move = 1 2.41779e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5413 | 1.5413 | 1.5413 | 0.0 | 76.73 Neigh | 0.23074 | 0.23074 | 0.23074 | 0.0 | 11.49 Comm | 0.083679 | 0.083679 | 0.083679 | 0.0 | 4.17 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.04 Other | | 0.1518 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378883 -2603.414 -2603.414 349.5304 1475.6955 -1247.2132 820.1089 -2603.414 0 1378900 -2603.4141 -2603.4141 -120.62519 46.477457 -355.15679 -53.196243 -2603.4141 0 1379000 -2603.4141 -2603.4141 -25.696962 -39.058335 8.4051753 -46.437727 -2603.4141 0 1379100 -2603.4141 -2603.4141 0.57529438 1.124651 2.6067996 -2.0055675 -2603.4141 0 1379200 -2603.4141 -2603.4141 -0.00044984659 0.0206637 0.021279241 -0.043292482 -2603.4141 0 1379300 -2603.4141 -2603.4141 0.00065695885 -0.0004762812 -0.00070700517 0.0031541629 -2603.4141 0 1379387 -2603.4141 -2603.4141 -9.7594066e-06 -9.9871589e-06 -8.6572671e-06 -1.0633794e-05 -2603.4141 0 Loop time of 1.43606 on 1 procs for 504 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 = -2603.41398914 -2603.41410217 -2603.41410217 Force two-norm initial, final = 1.41517 1.16827e-08 Force max component initial, final = 0.985838 7.1039e-09 Final line search alpha, max atom move = 1 7.1039e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 75.96 Neigh | 0.085154 | 0.085154 | 0.085154 | 0.0 | 5.93 Comm | 0.047186 | 0.047186 | 0.047186 | 0.0 | 3.29 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.016227 | 0.016227 | 0.016227 | 0.0 | 1.13 Other | | 0.1965 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 1379387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379387 -2602.6798 -2602.6798 5464.0109 596.15993 155.71191 15640.161 -2602.6798 0 1379400 -2602.7044 -2602.7044 2993.5182 1406.0947 2207.5516 5366.9082 -2602.7044 0 1379500 -2602.7099 -2602.7099 -56.70237 -143.60683 121.13634 -147.63663 -2602.7099 0 1379600 -2602.71 -2602.71 -39.599259 -17.09587 -71.772209 -29.929698 -2602.71 0 1379700 -2602.7101 -2602.7101 -1.9379532 -1.3065991 -2.5221955 -1.9850651 -2602.7101 0 1379800 -2602.7101 -2602.7101 -0.57656413 -2.0018017 2.0744966 -1.8023873 -2602.7101 0 1379888 -2602.7101 -2602.7101 0.11351708 0.15399732 0.051367414 0.13518649 -2602.7101 0 Loop time of 1.55576 on 1 procs for 501 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 = -2602.67975381 -2602.71005177 -2602.71005177 Force two-norm initial, final = 11.0889 0.000142387 Force max component initial, final = 10.4485 0.000102904 Final line search alpha, max atom move = 1 0.000102904 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 67.12 Neigh | 0.29528 | 0.29528 | 0.29528 | 0.0 | 18.98 Comm | 0.055298 | 0.055298 | 0.055298 | 0.0 | 3.55 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.04 Other | | 0.1603 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 160 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 : 1379888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379888 -2601.4083 -2601.4083 9463.6471 -839.80769 1330.5549 27900.194 -2601.4083 0 1379900 -2601.483 -2601.483 -182.74145 -1586.7285 995.54127 42.96285 -2601.483 0 1380000 -2601.5006 -2601.5006 -36.130745 107.13183 120.82217 -336.34623 -2601.5006 0 1380100 -2601.501 -2601.501 9.7672829 1.8077732 18.703978 8.7900971 -2601.501 0 1380200 -2601.501 -2601.501 3.7095349 11.673728 -11.32784 10.782716 -2601.501 0 1380300 -2601.501 -2601.501 -2.4185751 -4.1466783 -2.8144153 -0.29463168 -2601.501 0 1380400 -2601.501 -2601.501 1.584442 3.3487028 0.31164387 1.0929794 -2601.501 0 1380500 -2601.501 -2601.501 -0.18133599 -0.21730166 -0.064886778 -0.26181952 -2601.501 0 1380600 -2601.501 -2601.501 -0.09560627 -0.20791348 -0.20969381 0.13078848 -2601.501 0 1380700 -2601.501 -2601.501 -2.6439749e-05 0.00025655972 -2.37967e-05 -0.00031208227 -2601.501 0 1380745 -2601.501 -2601.501 -5.7797334e-06 -3.9121122e-06 -2.2480946e-06 -1.1178993e-05 -2601.501 0 Loop time of 2.60476 on 1 procs for 857 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 = -2601.4082662 -2601.50097797 -2601.50097797 Force two-norm initial, final = 19.803 1.34993e-08 Force max component initial, final = 18.6424 7.46906e-09 Final line search alpha, max atom move = 1 7.46906e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9005 | 1.9005 | 1.9005 | 0.0 | 72.96 Neigh | 0.36185 | 0.36185 | 0.36185 | 0.0 | 13.89 Comm | 0.09992 | 0.09992 | 0.09992 | 0.0 | 3.84 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.04 Other | | 0.2412 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 202 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 : 1380745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380745 -2599.8724 -2599.8724 12024.348 -1761.9225 2084.8713 35750.095 -2599.8724 0 1380800 -2600.0129 -2600.0129 -293.08972 -671.58652 45.328301 -253.01094 -2600.0129 0 1380900 -2600.0171 -2600.0171 26.260381 45.242629 42.825655 -9.2871416 -2600.0171 0 1381000 -2600.0171 -2600.0171 -13.169773 -10.843938 -25.895244 -2.7701358 -2600.0171 0 1381100 -2600.0171 -2600.0171 -8.4216096 -8.7667176 -9.5580242 -6.9400871 -2600.0171 0 1381200 -2600.0171 -2600.0171 -1.5497695 2.9538487 0.048077802 -7.651235 -2600.0171 0 1381300 -2600.0171 -2600.0171 0.11717597 0.19677803 0.024153365 0.13059653 -2600.0171 0 1381400 -2600.0171 -2600.0171 -0.0022903942 -0.0018078782 -0.0023938448 -0.0026694594 -2600.0171 0 1381500 -2600.0171 -2600.0171 -1.7226781e-06 1.6631647e-05 1.5484478e-05 -3.7284159e-05 -2600.0171 0 1381548 -2600.0171 -2600.0171 3.4955846e-09 -4.0635333e-07 2.2392543e-07 1.9291465e-07 -2600.0171 0 Loop time of 2.78055 on 1 procs for 803 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 = -2599.87242911 -2600.01714756 -2600.01714756 Force two-norm initial, final = 25.3739 8.7522e-10 Force max component initial, final = 23.8954 2.71757e-10 Final line search alpha, max atom move = 1 2.71757e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9382 | 1.9382 | 1.9382 | 0.0 | 69.71 Neigh | 0.42547 | 0.42547 | 0.42547 | 0.0 | 15.30 Comm | 0.087966 | 0.087966 | 0.087966 | 0.0 | 3.16 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.03 Other | | 0.3277 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 193 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 : 1381548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381548 -2598.2964 -2598.2964 12867.631 -2396.1212 2393.3172 38605.696 -2598.2964 0 1381600 -2598.4549 -2598.4549 -412.85053 -939.21254 -261.30206 -38.036996 -2598.4549 0 1381700 -2598.4603 -2598.4603 12.582418 -3.0345117 22.874967 17.9068 -2598.4603 0 1381800 -2598.4603 -2598.4603 19.287989 28.735725 14.982633 14.14561 -2598.4603 0 1381900 -2598.4603 -2598.4603 -15.329821 -12.862964 -12.353167 -20.773333 -2598.4603 0 1382000 -2598.4603 -2598.4603 0.57615361 -3.230256 1.2938784 3.6648385 -2598.4603 0 1382100 -2598.4603 -2598.4603 -1.7543032 -2.7579479 -0.015252217 -2.4897096 -2598.4603 0 1382200 -2598.4603 -2598.4603 -0.45325569 -0.49608771 -0.7815655 -0.082113853 -2598.4603 0 1382300 -2598.4603 -2598.4603 0.002258732 0.023072036 0.00060014109 -0.016895981 -2598.4603 0 1382400 -2598.4603 -2598.4603 0.0038909998 0.0030156322 0.0027234153 0.0059339518 -2598.4603 0 1382418 -2598.4603 -2598.4603 -0.0046051708 -0.013246112 0.0036642867 -0.0042336869 -2598.4603 0 Loop time of 2.95205 on 1 procs for 870 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 = -2598.29640568 -2598.46030345 -2598.46030345 Force two-norm initial, final = 27.3987 1.00753e-05 Force max component initial, final = 25.8148 8.86255e-06 Final line search alpha, max atom move = 1 8.86255e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1011 | 2.1011 | 2.1011 | 0.0 | 71.17 Neigh | 0.34751 | 0.34751 | 0.34751 | 0.0 | 11.77 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 3.54 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.03 Other | | 0.3979 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 163 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 : 1382418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382418 -2596.8149 -2596.8149 12412.253 -2914.7265 2402.0467 37749.44 -2596.8149 0 1382500 -2596.967 -2596.967 -222.56072 -724.87504 1237.7634 -1180.5706 -2596.967 0 1382600 -2596.9691 -2596.9691 34.803589 19.446404 -4.6940225 89.658385 -2596.9691 0 1382700 -2596.9692 -2596.9692 65.325044 58.570977 141.81008 -4.4059206 -2596.9692 0 1382800 -2596.9692 -2596.9692 -0.16105288 4.3072414 -2.0845196 -2.7058804 -2596.9692 0 1382900 -2596.9692 -2596.9692 0.90773222 2.0105783 -1.1903473 1.9029656 -2596.9692 0 1383000 -2596.9692 -2596.9692 0.11834391 0.16051552 -0.31802834 0.51254457 -2596.9692 0 1383100 -2596.9692 -2596.9692 0.033390026 -0.06636519 0.17368778 -0.0071525121 -2596.9692 0 1383200 -2596.9692 -2596.9692 0.045329574 0.022660803 0.073558542 0.039769377 -2596.9692 0 1383300 -2596.9692 -2596.9692 0.012434896 0.0025605486 0.029265944 0.0054781966 -2596.9692 0 1383400 -2596.9692 -2596.9692 0.0046378331 0.01148467 -0.0061709042 0.0085997337 -2596.9692 0 1383500 -2596.9692 -2596.9692 0.0088877003 0.0099588665 0.0070547984 0.009649436 -2596.9692 0 1383600 -2596.9692 -2596.9692 4.9342247e-07 3.7474492e-06 -4.7685445e-06 2.5013628e-06 -2596.9692 0 1383661 -2596.9692 -2596.9692 8.777661e-08 2.1449563e-07 -1.8845293e-07 2.3728713e-07 -2596.9692 0 Loop time of 3.45076 on 1 procs for 1243 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 = -2596.81486448 -2596.9691716 -2596.9691716 Force two-norm initial, final = 26.7943 3.8489e-10 Force max component initial, final = 25.2538 1.58734e-10 Final line search alpha, max atom move = 1 1.58734e-10 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6543 | 2.6543 | 2.6543 | 0.0 | 76.92 Neigh | 0.26772 | 0.26772 | 0.26772 | 0.0 | 7.76 Comm | 0.1695 | 0.1695 | 0.1695 | 0.0 | 4.91 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.04 Other | | 0.3575 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 175 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 : 1383661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383661 -2595.4982 -2595.4982 11453.064 -2830.8339 2417.982 34772.044 -2595.4982 0 1383700 -2595.6199 -2595.6199 2923.5967 1750.2819 3710.7345 3309.7736 -2595.6199 0 1383800 -2595.6275 -2595.6275 14.236442 -14.279736 44.119391 12.869671 -2595.6275 0 1383900 -2595.6276 -2595.6276 36.779457 67.744607 4.0845244 38.509241 -2595.6276 0 1384000 -2595.6276 -2595.6276 3.9710153 8.6447576 -1.4279107 4.6961991 -2595.6276 0 1384100 -2595.6276 -2595.6276 1.3695741 1.5255603 0.63830182 1.9448602 -2595.6276 0 1384200 -2595.6276 -2595.6276 -0.21817302 0.54516072 -1.0670742 -0.13260559 -2595.6276 0 1384300 -2595.6276 -2595.6276 -0.45082448 -0.61999916 -0.48142594 -0.25104834 -2595.6276 0 1384400 -2595.6276 -2595.6276 0.066835468 0.078790956 0.054200607 0.067514843 -2595.6276 0 1384500 -2595.6276 -2595.6276 0.00067298982 0.00056999713 0.00055478838 0.00089418395 -2595.6276 0 1384600 -2595.6276 -2595.6276 3.6958404e-06 1.3964482e-05 -1.1831152e-06 -1.6938454e-06 -2595.6276 0 1384700 -2595.6276 -2595.6276 -6.5550721e-07 -8.7925414e-07 -6.1960203e-07 -4.6766547e-07 -2595.6276 0 1384719 -2595.6276 -2595.6276 -5.6210663e-07 1.8480533e-06 -3.9104491e-06 3.7607594e-07 -2595.6276 0 Loop time of 2.89962 on 1 procs for 1058 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 = -2595.49823592 -2595.62758706 -2595.62758706 Force two-norm initial, final = 24.6637 2.91746e-09 Force max component initial, final = 23.2725 2.61822e-09 Final line search alpha, max atom move = 1 2.61822e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1427 | 2.1427 | 2.1427 | 0.0 | 73.89 Neigh | 0.30827 | 0.30827 | 0.30827 | 0.0 | 10.63 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 5.16 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.04 Other | | 0.2975 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 155 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 : 1384719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384719 -2594.3759 -2594.3759 9699.0483 -2768.7079 1917.2794 29948.574 -2594.3759 0 1384800 -2594.4719 -2594.4719 76.224498 326.96687 -121.29499 23.001612 -2594.4719 0 1384900 -2594.4732 -2594.4732 -104.01374 -36.322835 -234.93471 -40.783681 -2594.4732 0 1385000 -2594.4732 -2594.4732 -7.6129675 -3.22531 9.2805653 -28.894158 -2594.4732 0 1385100 -2594.4732 -2594.4732 -2.4132205 -1.2778203 -1.0718059 -4.8900354 -2594.4732 0 1385200 -2594.4732 -2594.4732 -0.017328711 2.5699169 -3.0100158 0.38811283 -2594.4732 0 1385300 -2594.4732 -2594.4732 -0.12998887 -0.023063316 -0.23247128 -0.13443201 -2594.4732 0 1385361 -2594.4732 -2594.4732 0.0038924275 -0.01222514 -0.0033306385 0.027233061 -2594.4732 0 Loop time of 1.70891 on 1 procs for 642 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 = -2594.3759402 -2594.47319819 -2594.47319819 Force two-norm initial, final = 21.2555 2.01626e-05 Force max component initial, final = 20.053 1.82344e-05 Final line search alpha, max atom move = 1 1.82344e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 72.67 Neigh | 0.24512 | 0.24512 | 0.24512 | 0.0 | 14.34 Comm | 0.062036 | 0.062036 | 0.062036 | 0.0 | 3.63 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.04 Other | | 0.159 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 194 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 : 1385361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385361 -2593.4539 -2593.4539 8076.3787 -2439.9627 1589.8644 25079.234 -2593.4539 0 1385400 -2593.5182 -2593.5182 573.10268 3437.7595 -2052.9278 334.47638 -2593.5182 0 1385500 -2593.5216 -2593.5216 -26.224752 -69.048903 39.805848 -49.431201 -2593.5216 0 1385600 -2593.5216 -2593.5216 -8.4936172 -18.173918 3.4203629 -10.727297 -2593.5216 0 1385700 -2593.5216 -2593.5216 -3.0731077 -1.2161553 -5.5363898 -2.4667781 -2593.5216 0 1385800 -2593.5216 -2593.5216 -1.5368969 -0.6173677 -2.9533637 -1.0399592 -2593.5216 0 1385900 -2593.5216 -2593.5216 -0.35884332 -0.35118962 -0.55072823 -0.1746121 -2593.5216 0 1385929 -2593.5216 -2593.5216 0.09994678 -0.029949393 0.1537592 0.17603053 -2593.5216 0 Loop time of 1.75557 on 1 procs for 568 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 = -2593.45385698 -2593.52161077 -2593.52161077 Force two-norm initial, final = 17.7816 0.000242063 Force max component initial, final = 16.7989 0.00011791 Final line search alpha, max atom move = 1 0.00011791 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1595 | 1.1595 | 1.1595 | 0.0 | 66.05 Neigh | 0.37717 | 0.37717 | 0.37717 | 0.0 | 21.48 Comm | 0.07784 | 0.07784 | 0.07784 | 0.0 | 4.43 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.04 Other | | 0.1402 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 171 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 : 1385929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385929 -2592.7329 -2592.7329 6259.0843 -1988.9627 1193.3464 19572.869 -2592.7329 0 1386000 -2592.7738 -2592.7738 -14.621328 17.856831 -48.74945 -12.971365 -2592.7738 0 1386100 -2592.775 -2592.775 -112.6279 -80.585093 -123.38605 -133.91257 -2592.775 0 1386200 -2592.775 -2592.775 20.709474 50.90533 48.346721 -37.123628 -2592.775 0 1386300 -2592.775 -2592.775 0.74939252 0.418333 1.3744491 0.45539548 -2592.775 0 1386400 -2592.775 -2592.775 -0.024856419 0.17378241 -0.21831826 -0.030033411 -2592.775 0 1386499 -2592.775 -2592.775 -0.0034780011 -0.0014996554 -0.0017812155 -0.0071531325 -2592.775 0 Loop time of 1.45657 on 1 procs for 570 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 = -2592.73290481 -2592.77500103 -2592.77500103 Force two-norm initial, final = 13.8818 5.04773e-06 Force max component initial, final = 13.1149 4.79296e-06 Final line search alpha, max atom move = 1 4.79296e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 70.88 Neigh | 0.22728 | 0.22728 | 0.22728 | 0.0 | 15.60 Comm | 0.059647 | 0.059647 | 0.059647 | 0.0 | 4.10 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.016227 | 0.016227 | 0.016227 | 0.0 | 1.11 Other | | 0.1209 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 141 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386499 -2592.2093 -2592.2093 4462.7225 -1636.6159 855.81726 14168.966 -2592.2093 0 1386500 -2592.2106 -2592.2106 -3206.3639 -3758.3767 -3146.9055 -2713.8094 -2592.2106 0 1386600 -2592.2317 -2592.2317 -70.2232 352.2578 -411.85334 -151.07406 -2592.2317 0 1386700 -2592.2317 -2592.2317 -1.4033619 -6.7004313 -4.9624259 7.4527714 -2592.2317 0 1386800 -2592.2317 -2592.2317 11.181306 19.434919 -2.3231598 16.432158 -2592.2317 0 1386900 -2592.2317 -2592.2317 -2.9627415 -4.01764 -5.4741534 0.60356901 -2592.2317 0 1386993 -2592.2317 -2592.2317 0.19465033 0.33521902 -0.53553602 0.78426797 -2592.2317 0 Loop time of 1.2487 on 1 procs for 494 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 = -2592.20931845 -2592.23173222 -2592.23173222 Force two-norm initial, final = 10.0609 0.000732259 Force max component initial, final = 9.49642 0.000525636 Final line search alpha, max atom move = 1 0.000525636 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80177 | 0.80177 | 0.80177 | 0.0 | 64.21 Neigh | 0.25417 | 0.25417 | 0.25417 | 0.0 | 20.35 Comm | 0.06758 | 0.06758 | 0.06758 | 0.0 | 5.41 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.04 Other | | 0.1245 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 170 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 : 1386993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386993 -2591.8796 -2591.8796 2899.8093 -977.25527 609.75943 9066.9237 -2591.8796 0 1387000 -2591.8856 -2591.8856 732.17726 571.52875 -51.915269 1676.9183 -2591.8856 0 1387100 -2591.8887 -2591.8887 -627.55314 -721.60404 -735.03323 -426.02217 -2591.8887 0 1387200 -2591.8887 -2591.8887 -24.774435 4.6277174 -15.533663 -63.417359 -2591.8887 0 1387300 -2591.8887 -2591.8887 -0.19347861 5.2455972 -1.4253323 -4.4007008 -2591.8887 0 1387400 -2591.8887 -2591.8887 0.06830629 0.4769806 0.26506686 -0.53712859 -2591.8887 0 1387500 -2591.8887 -2591.8887 0.41872429 -0.098484599 0.87687229 0.47778518 -2591.8887 0 1387600 -2591.8887 -2591.8887 -0.043086661 -0.040445956 -0.0095439627 -0.079270065 -2591.8887 0 1387700 -2591.8887 -2591.8887 0.0024504829 0.0019217617 0.0058812455 -0.00045155862 -2591.8887 0 1387800 -2591.8887 -2591.8887 -0.0010493196 -0.00053834653 -0.010232919 0.0076233063 -2591.8887 0 1387900 -2591.8887 -2591.8887 -2.4976734e-05 -2.2002943e-05 -3.8572531e-05 -1.435473e-05 -2591.8887 0 1388000 -2591.8887 -2591.8887 1.0366569e-06 2.6528653e-06 -1.0895991e-06 1.5467045e-06 -2591.8887 0 1388003 -2591.8887 -2591.8887 3.673242e-07 1.7639887e-06 7.7136435e-08 -7.3915257e-07 -2591.8887 0 Loop time of 2.97653 on 1 procs for 1010 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 = -2591.87959076 -2591.88870343 -2591.88870343 Force two-norm initial, final = 6.42479 1.33232e-09 Force max component initial, final = 6.07805 1.18266e-09 Final line search alpha, max atom move = 1 1.18266e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 76.00 Neigh | 0.27757 | 0.27757 | 0.27757 | 0.0 | 9.33 Comm | 0.097403 | 0.097403 | 0.097403 | 0.0 | 3.27 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.04 Other | | 0.3379 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 135 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 : 1388003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388003 -2591.7412 -2591.7412 1259.8273 -276.7385 238.85914 3817.3612 -2591.7412 0 1388100 -2591.7428 -2591.7428 73.204718 -0.79474657 163.02724 57.381662 -2591.7428 0 1388200 -2591.7429 -2591.7429 -35.771723 -53.667974 -59.636886 5.9896914 -2591.7429 0 1388300 -2591.7429 -2591.7429 2.5531474 -0.73916872 5.6080974 2.7905134 -2591.7429 0 1388394 -2591.7429 -2591.7429 -0.49898876 -1.6192616 -0.33869745 0.46099281 -2591.7429 0 Loop time of 1.11939 on 1 procs for 391 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 = -2591.74119387 -2591.74285348 -2591.74285348 Force two-norm initial, final = 2.69772 0.00115471 Force max component initial, final = 2.55931 0.00108568 Final line search alpha, max atom move = 1 0.00108568 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70043 | 0.70043 | 0.70043 | 0.0 | 62.57 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 23.82 Comm | 0.031065 | 0.031065 | 0.031065 | 0.0 | 2.78 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.04 Other | | 0.1207 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 118 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 : 1388394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388394 -2591.7927 -2591.7927 -428.12169 94.54975 -36.416134 -1342.4987 -2591.7927 0 1388400 -2591.7928 -2591.7928 -291.38665 -262.0563 -448.48852 -163.61512 -2591.7928 0 1388500 -2591.7929 -2591.7929 -9.0795543 -1.0756643 -8.4652748 -17.697724 -2591.7929 0 1388600 -2591.7929 -2591.7929 -0.27065503 -0.39263538 -0.087523632 -0.33180608 -2591.7929 0 1388700 -2591.7929 -2591.7929 0.24092634 0.3609985 0.62622834 -0.26444781 -2591.7929 0 1388790 -2591.7929 -2591.7929 0.065229103 0.0080815294 0.08961131 0.097994469 -2591.7929 0 Loop time of 0.789633 on 1 procs for 396 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 = -2591.7927203 -2591.79290899 -2591.79290899 Force two-norm initial, final = 0.941548 9.00255e-05 Force max component initial, final = 0.900113 6.57029e-05 Final line search alpha, max atom move = 1 6.57029e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57144 | 0.57144 | 0.57144 | 0.0 | 72.37 Neigh | 0.098011 | 0.098011 | 0.098011 | 0.0 | 12.41 Comm | 0.040423 | 0.040423 | 0.040423 | 0.0 | 5.12 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.05 Other | | 0.07925 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 1388790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388790 -2592.0351 -2592.0351 -1887.39 800.18711 -370.42519 -6091.932 -2592.0351 0 1388800 -2592.0385 -2592.0385 -2475.1387 -5245.6208 -1861.6896 -318.10582 -2592.0385 0 1388900 -2592.0396 -2592.0396 114.97435 39.864871 158.62861 146.42958 -2592.0396 0 1389000 -2592.0396 -2592.0396 -3.7175719 1.9338331 -3.1830463 -9.9035026 -2592.0396 0 1389100 -2592.0396 -2592.0396 27.942218 30.677964 39.799674 13.349017 -2592.0396 0 1389200 -2592.0396 -2592.0396 -1.9801587 0.77171478 -4.9595412 -1.7526498 -2592.0396 0 1389300 -2592.0396 -2592.0396 0.76059754 1.8417902 -0.37138518 0.81138763 -2592.0396 0 1389400 -2592.0396 -2592.0396 0.0011204285 0.0005272092 0.0011519098 0.0016821667 -2592.0396 0 1389500 -2592.0396 -2592.0396 4.570139e-07 -3.777419e-06 3.2405135e-06 1.9079472e-06 -2592.0396 0 1389600 -2592.0396 -2592.0396 -5.646383e-08 2.130415e-09 1.0315449e-07 -2.7467639e-07 -2592.0396 0 1389636 -2592.0396 -2592.0396 5.5201616e-08 6.5465821e-08 1.8679127e-08 8.14599e-08 -2592.0396 0 Loop time of 2.032 on 1 procs for 846 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 = -2592.0351394 -2592.03957827 -2592.03957827 Force two-norm initial, final = 4.33179 9.30459e-11 Force max component initial, final = 4.08441 5.46159e-11 Final line search alpha, max atom move = 1 5.46159e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5844 | 1.5844 | 1.5844 | 0.0 | 77.97 Neigh | 0.20972 | 0.20972 | 0.20972 | 0.0 | 10.32 Comm | 0.056618 | 0.056618 | 0.056618 | 0.0 | 2.79 Output | 0.012394 | 0.012394 | 0.012394 | 0.0 | 0.61 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.05 Other | | 0.1679 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389636 -2592.4692 -2592.4692 -3434.1858 1234.0513 -659.4494 -10877.159 -2592.4692 0 1389700 -2592.4833 -2592.4833 94.107598 -21.62712 -848.36821 1152.3181 -2592.4833 0 1389800 -2592.4836 -2592.4836 6.5149168 -32.949545 -34.186019 86.680314 -2592.4836 0 1389900 -2592.4836 -2592.4836 0.52463612 8.7943156 -1.9010405 -5.3193668 -2592.4836 0 1390000 -2592.4836 -2592.4836 0.010721851 0.13745571 -0.24332756 0.13803741 -2592.4836 0 1390089 -2592.4836 -2592.4836 -0.00029905333 0.0054746941 -0.011977832 0.0056059775 -2592.4836 0 Loop time of 1.61363 on 1 procs for 453 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 = -2592.4692352 -2592.48358865 -2592.48358865 Force two-norm initial, final = 7.71713 1.01907e-05 Force max component initial, final = 7.2921 8.02886e-06 Final line search alpha, max atom move = 1 8.02886e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 70.99 Neigh | 0.21843 | 0.21843 | 0.21843 | 0.0 | 13.54 Comm | 0.062852 | 0.062852 | 0.062852 | 0.0 | 3.90 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.03 Other | | 0.1863 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62635 ave 62635 max 62635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62635 Ave neighs/atom = 539.957 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390089 -2593.0987 -2593.0987 -4916.8361 1635.3164 -907.28364 -15478.541 -2593.0987 0 1390100 -2593.1224 -2593.1224 -1741.825 -5215.7308 -1666.4434 1656.6991 -2593.1224 0 1390200 -2593.1282 -2593.1282 -29.066763 -47.419367 7.845149 -47.62607 -2593.1282 0 1390300 -2593.1283 -2593.1283 9.3467026 19.685884 6.3944706 1.9597537 -2593.1283 0 1390400 -2593.1283 -2593.1283 -13.141653 6.7448949 -24.324267 -21.845587 -2593.1283 0 1390500 -2593.1283 -2593.1283 -4.5322493 3.7588891 -3.5915701 -13.764067 -2593.1283 0 1390551 -2593.1284 -2593.1284 2.7466324 1.2478448 3.7822317 3.2098208 -2593.1284 0 Loop time of 1.40651 on 1 procs for 462 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 = -2593.09867101 -2593.12835001 -2593.12835001 Force two-norm initial, final = 10.9749 0.00349406 Force max component initial, final = 10.3753 0.00253471 Final line search alpha, max atom move = 1 0.00253471 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92034 | 0.92034 | 0.92034 | 0.0 | 65.43 Neigh | 0.32427 | 0.32427 | 0.32427 | 0.0 | 23.05 Comm | 0.078949 | 0.078949 | 0.078949 | 0.0 | 5.61 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.04 Other | | 0.08231 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62595 ave 62595 max 62595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62595 Ave neighs/atom = 539.612 Neighbor list builds = 164 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 : 1390551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390551 -2593.928 -2593.928 -6515.9381 1832.6208 -1340.1934 -20040.242 -2593.928 0 1390600 -2593.9753 -2593.9753 -262.93563 407.34637 -641.79227 -554.36099 -2593.9753 0 1390700 -2593.9784 -2593.9784 -74.260723 -11.62251 -51.881563 -159.2781 -2593.9784 0 1390800 -2593.9784 -2593.9784 -34.047492 -26.122464 -64.273267 -11.746743 -2593.9784 0 1390900 -2593.9784 -2593.9784 -3.7019834 -9.8060828 3.5683245 -4.8681919 -2593.9784 0 1391000 -2593.9784 -2593.9784 3.2822146 1.2898712 3.2746276 5.282145 -2593.9784 0 1391100 -2593.9784 -2593.9784 0.35032915 0.5730659 0.03490392 0.44301763 -2593.9784 0 1391200 -2593.9784 -2593.9784 0.85272261 1.1920352 0.37672852 0.9894041 -2593.9784 0 1391300 -2593.9784 -2593.9784 0.6053778 1.7376767 0.29520645 -0.21674977 -2593.9784 0 1391364 -2593.9784 -2593.9784 0.061148681 0.033382222 0.11136287 0.038700947 -2593.9784 0 Loop time of 1.65226 on 1 procs for 813 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 = -2593.92797408 -2593.97837936 -2593.97837936 Force two-norm initial, final = 14.1947 8.76944e-05 Force max component initial, final = 13.4299 7.46099e-05 Final line search alpha, max atom move = 1 7.46099e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 71.40 Neigh | 0.23621 | 0.23621 | 0.23621 | 0.0 | 14.30 Comm | 0.076866 | 0.076866 | 0.076866 | 0.0 | 4.65 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1584 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 178 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 : 1391364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391364 -2594.958 -2594.958 -7896.7831 2105.4127 -1557.0666 -24238.695 -2594.958 0 1391400 -2595.0281 -2595.0281 -352.66267 -283.31322 -283.6377 -491.03709 -2595.0281 0 1391500 -2595.0333 -2595.0333 10.23664 40.607738 -33.156529 23.25871 -2595.0333 0 1391600 -2595.0334 -2595.0334 31.660356 56.767831 46.797389 -8.5841525 -2595.0334 0 1391700 -2595.0334 -2595.0334 13.871707 15.70821 23.69706 2.2098528 -2595.0334 0 1391800 -2595.0334 -2595.0334 0.3215285 0.38251247 0.34684012 0.23523291 -2595.0334 0 1391900 -2595.0334 -2595.0334 0.1024198 0.1289156 0.21225683 -0.033913022 -2595.0334 0 1392000 -2595.0334 -2595.0334 -0.02567829 -0.042515021 -0.017699262 -0.016820587 -2595.0334 0 1392100 -2595.0334 -2595.0334 0.00096163791 0.00047489559 0.00050436715 0.001905651 -2595.0334 0 1392116 -2595.0334 -2595.0334 0.0018499392 0.0017769095 0.0015580036 0.0022149045 -2595.0334 0 Loop time of 2.68176 on 1 procs for 752 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 = -2594.95800989 -2595.03335965 -2595.03335965 Force two-norm initial, final = 17.1649 2.17389e-06 Force max component initial, final = 16.2387 1.48389e-06 Final line search alpha, max atom move = 1 1.48389e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9458 | 1.9458 | 1.9458 | 0.0 | 72.56 Neigh | 0.42846 | 0.42846 | 0.42846 | 0.0 | 15.98 Comm | 0.088361 | 0.088361 | 0.088361 | 0.0 | 3.29 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.2179 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 220 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 : 1392116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392116 -2596.1832 -2596.1832 -9030.917 2358.4871 -1729.1741 -27722.064 -2596.1832 0 1392200 -2596.2829 -2596.2829 -295.75375 -169.27854 -550.06689 -167.91583 -2596.2829 0 1392300 -2596.2847 -2596.2847 -69.668139 102.27876 -267.48733 -43.795843 -2596.2847 0 1392400 -2596.2848 -2596.2848 13.16793 25.892395 -19.520227 33.131623 -2596.2848 0 1392500 -2596.2848 -2596.2848 12.781161 -12.390781 30.491293 20.24297 -2596.2848 0 1392600 -2596.2848 -2596.2848 -1.1222286 -1.5945702 0.39512504 -2.1672407 -2596.2848 0 1392700 -2596.2848 -2596.2848 0.18484449 0.030337184 0.40465861 0.11953768 -2596.2848 0 1392800 -2596.2848 -2596.2848 -0.068329501 -0.15364128 0.19495083 -0.24629805 -2596.2848 0 1392900 -2596.2848 -2596.2848 -0.019416709 0.012496776 -0.029890699 -0.040856205 -2596.2848 0 1393000 -2596.2848 -2596.2848 -0.001501138 0.00077306846 -0.0030176279 -0.0022588545 -2596.2848 0 1393100 -2596.2848 -2596.2848 -3.1511192e-05 -6.3619731e-05 -1.6972007e-05 -1.3941839e-05 -2596.2848 0 1393186 -2596.2848 -2596.2848 -2.6045485e-07 -1.1248953e-05 1.1251138e-05 -7.8355006e-07 -2596.2848 0 Loop time of 2.77159 on 1 procs for 1070 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 = -2596.18320924 -2596.28478302 -2596.28478302 Force two-norm initial, final = 19.6502 1.25965e-08 Force max component initial, final = 18.5657 7.5323e-09 Final line search alpha, max atom move = 1 7.5323e-09 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9805 | 1.9805 | 1.9805 | 0.0 | 71.46 Neigh | 0.36219 | 0.36219 | 0.36219 | 0.0 | 13.07 Comm | 0.12634 | 0.12634 | 0.12634 | 0.0 | 4.56 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.05 Other | | 0.3009 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62731 ave 62731 max 62731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62731 Ave neighs/atom = 540.784 Neighbor list builds = 215 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 : 1393186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393186 -2597.5793 -2597.5793 -10245.806 2240.3111 -2017.0594 -30960.671 -2597.5793 0 1393200 -2597.6818 -2597.6818 1976.1308 7246.1997 1675.8304 -2993.6378 -2597.6818 0 1393300 -2597.7063 -2597.7063 32.556742 552.69933 223.58474 -678.61385 -2597.7063 0 1393400 -2597.7067 -2597.7067 90.053483 -28.670623 243.90768 54.923397 -2597.7067 0 1393500 -2597.7067 -2597.7067 30.955284 12.537352 77.727755 2.6007455 -2597.7067 0 1393600 -2597.7067 -2597.7067 -10.470484 -4.8229405 -15.278869 -11.309643 -2597.7067 0 1393700 -2597.7067 -2597.7067 3.10624 3.6286887 1.6608728 4.0291587 -2597.7067 0 1393781 -2597.7067 -2597.7067 0.1907517 0.32910908 0.26302551 -0.019879496 -2597.7067 0 Loop time of 1.77724 on 1 procs for 595 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 = -2597.57925194 -2597.70669406 -2597.70669406 Force two-norm initial, final = 21.9213 0.000330633 Force max component initial, final = 20.7262 0.000220199 Final line search alpha, max atom move = 1 0.000220199 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2716 | 1.2716 | 1.2716 | 0.0 | 71.55 Neigh | 0.3132 | 0.3132 | 0.3132 | 0.0 | 17.62 Comm | 0.061917 | 0.061917 | 0.061917 | 0.0 | 3.48 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.04 Other | | 0.1297 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62755 ave 62755 max 62755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62755 Ave neighs/atom = 540.991 Neighbor list builds = 174 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 : 1393781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393781 -2599.0988 -2599.0988 -10557.382 2215.5128 -1873.6542 -32014.005 -2599.0988 0 1393800 -2599.2211 -2599.2211 -2198.2589 -7181.1215 -122.51304 708.858 -2599.2211 0 1393900 -2599.2409 -2599.2409 -85.273884 -41.190003 -140.85882 -73.772834 -2599.2409 0 1394000 -2599.2414 -2599.2414 -6.950119 -12.112976 0.75076206 -9.4881429 -2599.2414 0 1394100 -2599.2414 -2599.2414 -8.2274632 -12.074702 -14.707563 2.0998755 -2599.2414 0 1394135 -2599.2414 -2599.2414 -0.15930638 -0.11600715 -0.12451283 -0.23739916 -2599.2414 0 Loop time of 1.07323 on 1 procs for 354 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 = -2599.09882911 -2599.24140306 -2599.24140306 Force two-norm initial, final = 22.7068 0.000434847 Force max component initial, final = 21.4217 0.000158861 Final line search alpha, max atom move = 1 0.000158861 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71172 | 0.71172 | 0.71172 | 0.0 | 66.32 Neigh | 0.27016 | 0.27016 | 0.27016 | 0.0 | 25.17 Comm | 0.031757 | 0.031757 | 0.031757 | 0.0 | 2.96 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.04 Other | | 0.05908 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 171 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 : 1394135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394135 -2600.642 -2600.642 -10457.37 1804.9944 -1707.5037 -31469.602 -2600.642 0 1394200 -2600.7782 -2600.7782 4.0804283 1625.8705 -1899.0932 285.46395 -2600.7782 0 1394300 -2600.7814 -2600.7814 -37.374118 -122.00145 47.006383 -37.127288 -2600.7814 0 1394400 -2600.7815 -2600.7815 21.594561 -29.312513 27.307149 66.789048 -2600.7815 0 1394500 -2600.7815 -2600.7815 -1.1938091 -2.4277538 -3.9564014 2.8027279 -2600.7815 0 1394593 -2600.7815 -2600.7815 0.3594264 0.56527941 0.90954952 -0.39654975 -2600.7815 0 Loop time of 1.42679 on 1 procs for 458 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 = -2600.64196634 -2600.78146418 -2600.78146418 Force two-norm initial, final = 22.3196 0.000789 Force max component initial, final = 21.0478 0.000608105 Final line search alpha, max atom move = 1 0.000608105 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87811 | 0.87811 | 0.87811 | 0.0 | 61.54 Neigh | 0.39183 | 0.39183 | 0.39183 | 0.0 | 27.46 Comm | 0.044086 | 0.044086 | 0.044086 | 0.0 | 3.09 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.04 Other | | 0.1121 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 232 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 : 1394593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394593 -2602.0435 -2602.0435 -9493.8089 919.89888 -1498.1424 -27903.183 -2602.0435 0 1394600 -2602.1181 -2602.1181 1047.44 1862.8281 -1139.4032 2418.895 -2602.1181 0 1394700 -2602.1535 -2602.1535 -296.12568 -128.16548 -171.54349 -588.66808 -2602.1535 0 1394800 -2602.1536 -2602.1536 78.725023 141.40907 20.390609 74.375386 -2602.1536 0 1394900 -2602.1536 -2602.1536 -18.144556 -5.9233265 -42.570865 -5.939478 -2602.1536 0 1395000 -2602.1536 -2602.1536 -0.71823017 -7.8202231 1.927357 3.7381756 -2602.1536 0 1395100 -2602.1536 -2602.1536 -0.10119857 -0.035117679 -0.21702687 -0.051451168 -2602.1536 0 1395200 -2602.1536 -2602.1536 0.0056303596 -0.0046828878 0.020482243 0.0010917236 -2602.1536 0 1395238 -2602.1536 -2602.1536 -0.0018212853 0.0021621786 0.0021628733 -0.0097889076 -2602.1536 0 Loop time of 2.19036 on 1 procs for 645 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 = -2602.04352721 -2602.15363238 -2602.15363238 Force two-norm initial, final = 19.7789 7.48493e-06 Force max component initial, final = 18.6543 6.54474e-06 Final line search alpha, max atom move = 1 6.54474e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 66.30 Neigh | 0.39048 | 0.39048 | 0.39048 | 0.0 | 17.83 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 4.85 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.03 Other | | 0.2406 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 230 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 : 1395238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395238 -2603.0772 -2603.0772 -6871.046 76.460028 -669.20755 -20020.391 -2603.0772 0 1395300 -2603.1315 -2603.1315 115.21273 3.3266112 -25.12064 367.43223 -2603.1315 0 1395400 -2603.133 -2603.133 -151.01325 -332.87667 -162.83351 42.670424 -2603.133 0 1395500 -2603.133 -2603.133 -14.042775 0.31657979 -19.926128 -22.518777 -2603.133 0 1395600 -2603.133 -2603.133 -11.103513 -20.299336 -14.451668 1.4404636 -2603.133 0 1395700 -2603.133 -2603.133 1.3694477 1.8939229 0.87898408 1.3354362 -2603.133 0 1395800 -2603.133 -2603.133 -0.049833352 -0.088769939 0.039004035 -0.099734151 -2603.133 0 1395900 -2603.133 -2603.133 -0.0033820412 -0.007208932 -0.007287355 0.0043501633 -2603.133 0 1395911 -2603.133 -2603.133 0.00046966404 0.00027728984 0.0017894959 -0.0006577936 -2603.133 0 Loop time of 1.93655 on 1 procs for 673 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 = -2603.07722952 -2603.13300972 -2603.13300972 Force two-norm initial, final = 14.1858 1.54183e-06 Force max component initial, final = 13.3793 1.19561e-06 Final line search alpha, max atom move = 1 1.19561e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 71.91 Neigh | 0.20797 | 0.20797 | 0.20797 | 0.0 | 10.74 Comm | 0.14466 | 0.14466 | 0.14466 | 0.0 | 7.47 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.04 Other | | 0.1904 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 156 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 : 1395911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395911 -2603.5046 -2603.5046 -2714.0633 -845.1167 583.2773 -7880.3505 -2603.5046 0 1396000 -2603.513 -2603.513 -39.713536 -17.13953 -2.0268089 -99.97427 -2603.513 0 1396100 -2603.513 -2603.513 -79.05484 -78.891613 -83.002305 -75.270603 -2603.513 0 1396200 -2603.513 -2603.513 -5.888259 -11.553588 -0.50405846 -5.6071306 -2603.513 0 1396300 -2603.513 -2603.513 -0.068076182 0.53049511 -0.28679998 -0.44792368 -2603.513 0 1396400 -2603.513 -2603.513 0.024480682 0.0080708072 0.01145711 0.053914127 -2603.513 0 1396500 -2603.513 -2603.513 0.00024270841 -0.0020390798 0.0026959787 7.1226322e-05 -2603.513 0 1396600 -2603.513 -2603.513 5.7746626e-06 8.8241537e-06 1.0071424e-05 -1.5715899e-06 -2603.513 0 1396700 -2603.513 -2603.513 2.1748653e-07 5.5373004e-07 6.5130987e-07 -5.5258033e-07 -2603.513 0 1396722 -2603.513 -2603.513 -1.3431482e-06 -6.8112758e-07 -6.5541865e-07 -2.6928985e-06 -2603.513 0 Loop time of 2.00433 on 1 procs for 811 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 = -2603.50459925 -2603.51302118 -2603.51302118 Force two-norm initial, final = 5.62972 1.91834e-09 Force max component initial, final = 5.26492 1.79919e-09 Final line search alpha, max atom move = 1 1.79919e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 71.28 Neigh | 0.28566 | 0.28566 | 0.28566 | 0.0 | 14.25 Comm | 0.098011 | 0.098011 | 0.098011 | 0.0 | 4.89 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.05 Other | | 0.1908 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396722 -2603.2108 -2603.2108 2161.2999 -1953.9491 1932.4195 6505.4294 -2603.2108 0 1396800 -2603.2162 -2603.2162 -239.8551 -96.247141 -335.60775 -287.7104 -2603.2162 0 1396900 -2603.2163 -2603.2163 -55.372734 19.214989 -89.466675 -95.866515 -2603.2163 0 1397000 -2603.2163 -2603.2163 -2.4739359 -4.3600954 0.44209272 -3.5038051 -2603.2163 0 1397100 -2603.2163 -2603.2163 0.16916565 0.23028637 1.8450485 -1.5678379 -2603.2163 0 1397200 -2603.2163 -2603.2163 -0.0074148099 -0.48688369 0.42281884 0.041820412 -2603.2163 0 1397300 -2603.2163 -2603.2163 -0.029534713 -0.0036218931 -0.044340271 -0.040641976 -2603.2163 0 1397361 -2603.2163 -2603.2163 -0.034423679 -0.031611252 -0.048037593 -0.023622193 -2603.2163 0 Loop time of 1.41555 on 1 procs for 639 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 = -2603.21076577 -2603.21628422 -2603.21628422 Force two-norm initial, final = 4.96167 4.37244e-05 Force max component initial, final = 4.3459 3.20919e-05 Final line search alpha, max atom move = 1 3.20919e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 75.05 Neigh | 0.16207 | 0.16207 | 0.16207 | 0.0 | 11.45 Comm | 0.056094 | 0.056094 | 0.056094 | 0.0 | 3.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.1341 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397361 -2602.2981 -2602.2981 6504.7462 -3156.8661 3108.569 19562.536 -2602.2981 0 1397400 -2602.3425 -2602.3425 -135.29209 -262.67265 101.68463 -244.88827 -2602.3425 0 1397500 -2602.3456 -2602.3456 -10.414316 49.896287 -41.41756 -39.721676 -2602.3456 0 1397600 -2602.3456 -2602.3456 -35.267502 -30.871404 -32.84912 -42.081983 -2602.3456 0 1397700 -2602.3456 -2602.3456 -1.5002476 -1.3382024 -2.0351225 -1.1274179 -2602.3456 0 1397800 -2602.3456 -2602.3456 8.0228619 2.4867572 10.041507 11.540321 -2602.3456 0 1397900 -2602.3456 -2602.3456 -0.63725232 -0.49973877 0.46535092 -1.8773691 -2602.3456 0 1398000 -2602.3456 -2602.3456 -1.057803 -1.2892841 0.15182177 -2.0359468 -2602.3456 0 1398100 -2602.3456 -2602.3456 -0.017156791 0.30332818 0.049561841 -0.40436039 -2602.3456 0 1398143 -2602.3456 -2602.3456 -0.00079823124 0.0090933856 0.0018552719 -0.013343351 -2602.3456 0 Loop time of 1.57691 on 1 procs for 782 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 = -2602.29810266 -2602.34561755 -2602.34561755 Force two-norm initial, final = 14.1879 1.91656e-05 Force max component initial, final = 13.0696 8.91403e-06 Final line search alpha, max atom move = 1 8.91403e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 74.29 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 12.68 Comm | 0.05381 | 0.05381 | 0.05381 | 0.0 | 3.41 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.06 Other | | 0.1505 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 159 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 : 1398143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398143 -2601.0162 -2601.0162 9941.0644 -3351.0581 3921.3564 29252.895 -2601.0162 0 1398200 -2601.1096 -2601.1096 -107.41682 -95.569913 92.476208 -319.15676 -2601.1096 0 1398300 -2601.1146 -2601.1146 15.756618 40.417936 -35.617127 42.469046 -2601.1146 0 1398400 -2601.1147 -2601.1147 -13.980546 -7.1209334 -21.234458 -13.586246 -2601.1147 0 1398500 -2601.1147 -2601.1147 1.1718895 2.9696764 1.0981356 -0.55214338 -2601.1147 0 1398600 -2601.1147 -2601.1147 -3.3441352 -2.3089362 2.5117854 -10.235255 -2601.1147 0 1398672 -2601.1147 -2601.1147 -0.1568134 0.33627798 -0.54236618 -0.26435202 -2601.1147 0 Loop time of 1.2627 on 1 procs for 529 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 = -2601.01620633 -2601.11470661 -2601.11470661 Force two-norm initial, final = 20.9802 0.000580862 Force max component initial, final = 19.548 0.000362525 Final line search alpha, max atom move = 1 0.000362525 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83836 | 0.83836 | 0.83836 | 0.0 | 66.39 Neigh | 0.27439 | 0.27439 | 0.27439 | 0.0 | 21.73 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 3.47 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.05 Other | | 0.1054 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 197 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 : 1398672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398672 -2599.615 -2599.615 11183.524 -3733.9486 4010.8085 33273.713 -2599.615 0 1398700 -2599.7302 -2599.7302 -1853.7383 -1084.1192 -1053.4747 -3423.6211 -2599.7302 0 1398800 -2599.7397 -2599.7397 -58.969539 -49.189861 -68.811612 -58.907144 -2599.7397 0 1398900 -2599.7399 -2599.7399 -130.30164 -60.250361 -108.11116 -222.54341 -2599.7399 0 1399000 -2599.7399 -2599.7399 -2.7540231 -0.86091001 -2.8909105 -4.5102489 -2599.7399 0 1399100 -2599.7399 -2599.7399 -0.2177446 2.5234157 -1.5307664 -1.6458831 -2599.7399 0 1399200 -2599.7399 -2599.7399 0.01074163 -0.011341911 -0.031029218 0.074596019 -2599.7399 0 1399300 -2599.7399 -2599.7399 -0.00073880229 0.00039846699 -0.001421897 -0.0011929769 -2599.7399 0 1399400 -2599.7399 -2599.7399 -5.4380674e-06 1.5790511e-05 1.3572797e-05 -4.5677511e-05 -2599.7399 0 1399459 -2599.7399 -2599.7399 3.4781083e-08 3.6932277e-08 3.4742993e-08 3.266798e-08 -2599.7399 0 Loop time of 2.35678 on 1 procs for 787 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 = -2599.61503234 -2599.73989257 -2599.73989257 Force two-norm initial, final = 23.824 5.72025e-11 Force max component initial, final = 22.2424 2.47012e-11 Final line search alpha, max atom move = 1 2.47012e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 65.79 Neigh | 0.4936 | 0.4936 | 0.4936 | 0.0 | 20.94 Comm | 0.093715 | 0.093715 | 0.093715 | 0.0 | 3.98 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.04 Other | | 0.2177 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 164 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 : 1399459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399459 -2600.5976 -2600.5976 -6557.999 -1337.907 812.26721 -19148.357 -2600.5976 0 1399500 -2600.6444 -2600.6444 -1812.4322 -2533.5545 -877.02841 -2026.7136 -2600.6444 0 1399600 -2600.6465 -2600.6465 -129.55939 81.32847 -445.60137 -24.405264 -2600.6465 0 1399700 -2600.6466 -2600.6466 -27.409237 -74.502007 10.703507 -18.42921 -2600.6466 0 1399800 -2600.6466 -2600.6466 -26.446835 -6.5352151 -29.478296 -43.326995 -2600.6466 0 1399900 -2600.6466 -2600.6466 -0.025643727 -0.30647879 -0.25269065 0.48223826 -2600.6466 0 1400000 -2600.6466 -2600.6466 0.21810062 0.15249426 0.27969522 0.22211238 -2600.6466 0 1400029 -2600.6466 -2600.6466 -0.043535166 0.60725669 0.24567613 -0.98353832 -2600.6466 0 Loop time of 1.45071 on 1 procs for 570 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 = -2600.59762019 -2600.6465751 -2600.6465751 Force two-norm initial, final = 13.5816 0.00081655 Force max component initial, final = 12.8051 0.000657742 Final line search alpha, max atom move = 1 0.000657742 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99406 | 0.99406 | 0.99406 | 0.0 | 68.52 Neigh | 0.20566 | 0.20566 | 0.20566 | 0.0 | 14.18 Comm | 0.090004 | 0.090004 | 0.090004 | 0.0 | 6.20 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.1601 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 162 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 : 1400029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400029 -2599.2189 -2599.2189 10649.038 -4279.7411 4502.7161 31724.138 -2599.2189 0 1400100 -2599.3295 -2599.3295 -204.80597 -196.59746 -223.88819 -193.93225 -2599.3295 0 1400200 -2599.3327 -2599.3327 -26.672718 -51.440077 -7.731486 -20.84659 -2599.3327 0 1400300 -2599.3327 -2599.3327 -9.4486155 -34.472529 4.4407861 1.6858965 -2599.3327 0 1400400 -2599.3327 -2599.3327 -7.3418004 -10.077859 -7.4015163 -4.5460258 -2599.3327 0 1400500 -2599.3327 -2599.3327 -0.043633522 0.053279278 -0.086046833 -0.09813301 -2599.3327 0 1400600 -2599.3327 -2599.3327 -0.16187686 -0.19163929 -0.31887405 0.024882767 -2599.3327 0 1400700 -2599.3327 -2599.3327 -0.012564597 -0.024364641 -0.030974182 0.017645032 -2599.3327 0 1400800 -2599.3327 -2599.3327 0.0007047884 0.00059904005 0.00080793682 0.00070738832 -2599.3327 0 1400847 -2599.3327 -2599.3327 -1.9741451e-06 -4.9238184e-06 -2.501367e-06 1.50275e-06 -2599.3327 0 Loop time of 2.637 on 1 procs for 818 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 = -2599.2188533 -2599.33269754 -2599.33269754 Force two-norm initial, final = 22.8288 4.57523e-09 Force max component initial, final = 21.2092 3.29348e-09 Final line search alpha, max atom move = 1 3.29348e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8822 | 1.8822 | 1.8822 | 0.0 | 71.38 Neigh | 0.40135 | 0.40135 | 0.40135 | 0.0 | 15.22 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 4.71 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.04 Other | | 0.2281 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 188 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 : 1400847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400847 -2598.0056 -2598.0056 10267.89 -3708.62 4006.8611 30505.428 -2598.0056 0 1400900 -2598.1034 -2598.1034 -1044.8462 -778.77908 -2469.4409 113.68127 -2598.1034 0 1401000 -2598.1074 -2598.1074 -260.00619 -31.868877 -564.05597 -184.09373 -2598.1074 0 1401100 -2598.1075 -2598.1075 -19.119086 -61.682927 -5.5405455 9.866214 -2598.1075 0 1401200 -2598.1075 -2598.1075 0.43069515 -1.616905 2.9055199 0.0034705557 -2598.1075 0 1401300 -2598.1075 -2598.1075 1.2516455 1.5735605 1.9348914 0.2464845 -2598.1075 0 1401400 -2598.1075 -2598.1075 -0.23777773 -0.25777746 -0.22810854 -0.22744719 -2598.1075 0 1401447 -2598.1075 -2598.1075 -0.023061811 0.0048469843 -0.0077653166 -0.066267101 -2598.1075 0 Loop time of 1.3962 on 1 procs for 600 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 = -2598.0056222 -2598.10750004 -2598.10750004 Force two-norm initial, final = 21.8433 4.71829e-05 Force max component initial, final = 20.4021 4.4318e-05 Final line search alpha, max atom move = 1 4.4318e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95303 | 0.95303 | 0.95303 | 0.0 | 68.26 Neigh | 0.25084 | 0.25084 | 0.25084 | 0.0 | 17.97 Comm | 0.070854 | 0.070854 | 0.070854 | 0.0 | 5.07 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.1206 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 188 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 : 1401447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401447 -2596.9587 -2596.9587 8764.3984 -3494.0606 3328.9899 26458.266 -2596.9587 0 1401500 -2597.0351 -2597.0351 572.04943 162.50139 618.42347 935.22343 -2597.0351 0 1401600 -2597.0368 -2597.0368 31.551149 89.103648 -92.408631 97.95843 -2597.0368 0 1401700 -2597.0368 -2597.0368 7.9515773 -0.32317635 16.580446 7.5974625 -2597.0368 0 1401800 -2597.0368 -2597.0368 6.5529073 14.94919 10.570874 -5.8613421 -2597.0368 0 1401900 -2597.0368 -2597.0368 0.0056699982 -0.4928511 0.35902535 0.15083574 -2597.0368 0 1402000 -2597.0368 -2597.0368 -0.066024265 -0.69454747 -0.16443813 0.66091281 -2597.0368 0 1402100 -2597.0368 -2597.0368 0.032291961 -0.28171231 0.32156466 0.057023534 -2597.0368 0 1402198 -2597.0368 -2597.0368 -0.0034292114 -0.0040267155 -0.0072735541 0.0010126355 -2597.0368 0 Loop time of 1.62528 on 1 procs for 751 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 = -2596.95865674 -2597.0368024 -2597.0368024 Force two-norm initial, final = 18.9688 1.03733e-05 Force max component initial, final = 17.702 4.86779e-06 Final line search alpha, max atom move = 1 4.86779e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 69.92 Neigh | 0.24041 | 0.24041 | 0.24041 | 0.0 | 14.79 Comm | 0.060844 | 0.060844 | 0.060844 | 0.0 | 3.74 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.05 Other | | 0.1865 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 170 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 : 1402198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402198 -2596.1018 -2596.1018 7330.1774 -2654.6624 2717.0648 21928.13 -2596.1018 0 1402200 -2596.1059 -2596.1059 1121.9322 4610.2919 3146.7943 -4391.2896 -2596.1059 0 1402300 -2596.1555 -2596.1555 156.09149 -70.519382 321.20949 217.58436 -2596.1555 0 1402400 -2596.1556 -2596.1556 -4.6590506 3.2316313 -13.829522 -3.3792616 -2596.1556 0 1402500 -2596.1556 -2596.1556 -42.963974 -15.485393 -52.825675 -60.580853 -2596.1556 0 1402600 -2596.1556 -2596.1556 1.0021593 1.0569292 0.95245981 0.99708897 -2596.1556 0 1402700 -2596.1556 -2596.1556 0.043264295 -0.18320113 0.2853806 0.02761342 -2596.1556 0 1402800 -2596.1556 -2596.1556 0.000643756 -0.00075485875 -0.00055467492 0.0032408017 -2596.1556 0 1402820 -2596.1556 -2596.1556 0.00028371909 0.00020067067 0.00030355366 0.00034693294 -2596.1556 0 Loop time of 1.81826 on 1 procs for 622 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 = -2596.10178728 -2596.15561023 -2596.15561023 Force two-norm initial, final = 15.6877 5.96537e-07 Force max component initial, final = 14.6759 2.3219e-07 Final line search alpha, max atom move = 1 2.3219e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 66.68 Neigh | 0.31482 | 0.31482 | 0.31482 | 0.0 | 17.31 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 6.94 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.04 Other | | 0.164 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 150 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 : 1402820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402820 -2595.4453 -2595.4453 5543.6605 -2208.2563 2012.7295 16826.508 -2595.4453 0 1402900 -2595.4767 -2595.4767 -2230.6743 -1393.0381 -3619.0332 -1679.9516 -2595.4767 0 1403000 -2595.4773 -2595.4773 3.4133438 6.7726141 6.5868291 -3.1194119 -2595.4773 0 1403100 -2595.4773 -2595.4773 -10.258659 -27.52495 -47.715146 44.464118 -2595.4773 0 1403200 -2595.4773 -2595.4773 -0.64043839 -0.16318462 -0.36436562 -1.3937649 -2595.4773 0 1403264 -2595.4773 -2595.4773 0.6711105 0.48145711 0.94278594 0.58908844 -2595.4773 0 Loop time of 1.19148 on 1 procs for 444 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 = -2595.44528635 -2595.47732511 -2595.47732511 Force two-norm initial, final = 12.0421 0.00111985 Force max component initial, final = 11.2647 0.000631285 Final line search alpha, max atom move = 1 0.000631285 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81257 | 0.81257 | 0.81257 | 0.0 | 68.20 Neigh | 0.24676 | 0.24676 | 0.24676 | 0.0 | 20.71 Comm | 0.034042 | 0.034042 | 0.034042 | 0.0 | 2.86 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.04 Other | | 0.09756 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 141 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 : 1403264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403264 -2594.9924 -2594.9924 3813.5327 -1660.6958 1407.5064 11693.787 -2594.9924 0 1403300 -2595.007 -2595.007 -144.33333 -160.06666 -40.55856 -232.37476 -2595.007 0 1403400 -2595.0079 -2595.0079 -11.322077 -9.7117331 -8.7721449 -15.482352 -2595.0079 0 1403500 -2595.0079 -2595.0079 -20.086559 -40.372679 -14.096276 -5.7907225 -2595.0079 0 1403600 -2595.0079 -2595.0079 -10.513727 -23.301828 0.3033393 -8.5426912 -2595.0079 0 1403700 -2595.0079 -2595.0079 -0.47800795 2.1670403 -0.69362613 -2.9074381 -2595.0079 0 1403800 -2595.0079 -2595.0079 0.17891425 0.21535537 0.67801779 -0.3566304 -2595.0079 0 1403900 -2595.0079 -2595.0079 0.030245703 0.2672343 0.38995773 -0.56645492 -2595.0079 0 1404000 -2595.0079 -2595.0079 0.42436608 -0.059710157 0.97871397 0.35409443 -2595.0079 0 1404100 -2595.0079 -2595.0079 -0.00025777153 0.0023025601 0.0015021727 -0.0045780474 -2595.0079 0 1404200 -2595.0079 -2595.0079 -2.0488646e-06 8.7267626e-06 1.2899476e-05 -2.7772832e-05 -2595.0079 0 1404248 -2595.0079 -2595.0079 1.8313733e-05 1.6168886e-05 2.1073576e-05 1.7698738e-05 -2595.0079 0 Loop time of 1.93603 on 1 procs for 984 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 = -2594.99244378 -2595.00793904 -2595.00793904 Force two-norm initial, final = 8.37155 2.14548e-08 Force max component initial, final = 7.83027 1.4113e-08 Final line search alpha, max atom move = 1 1.4113e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 76.17 Neigh | 0.18976 | 0.18976 | 0.18976 | 0.0 | 9.80 Comm | 0.082851 | 0.082851 | 0.082851 | 0.0 | 4.28 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.05 Other | | 0.1874 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 161 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 : 1404248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404248 -2594.7442 -2594.7442 2342.6816 -614.01377 864.02464 6778.0338 -2594.7442 0 1404300 -2594.7489 -2594.7489 -180.84351 -138.64132 81.987482 -485.87669 -2594.7489 0 1404400 -2594.7491 -2594.7491 12.521111 8.5798163 -3.0063775 31.989895 -2594.7491 0 1404500 -2594.7491 -2594.7491 0.90703869 -9.9862108 9.03296 3.6743669 -2594.7491 0 1404600 -2594.7491 -2594.7491 -0.005051532 0.017272788 -0.030480321 -0.0019470632 -2594.7491 0 1404700 -2594.7491 -2594.7491 -0.00023184995 1.9755407e-06 -0.00051190294 -0.00018562244 -2594.7491 0 1404751 -2594.7491 -2594.7491 -0.0003075725 -0.00027236897 -0.00025730931 -0.00039303922 -2594.7491 0 Loop time of 1.36293 on 1 procs for 503 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 = -2594.74418275 -2594.74911726 -2594.74911726 Force two-norm initial, final = 4.80949 3.66864e-07 Force max component initial, final = 4.53934 2.63224e-07 Final line search alpha, max atom move = 1 2.63224e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 74.87 Neigh | 0.16198 | 0.16198 | 0.16198 | 0.0 | 11.88 Comm | 0.053219 | 0.053219 | 0.053219 | 0.0 | 3.90 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.04 Other | | 0.1267 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404751 -2594.6996 -2594.6996 276.77572 -293.69114 36.208701 1087.8096 -2594.6996 0 1404800 -2594.6997 -2594.6997 -97.446251 26.249114 -105.66173 -212.92614 -2594.6997 0 1404900 -2594.6998 -2594.6998 -2.2880788 5.9960312 -8.0857525 -4.7745152 -2594.6998 0 1405000 -2594.6998 -2594.6998 1.3485586 3.9287773 1.8027044 -1.685806 -2594.6998 0 1405100 -2594.6998 -2594.6998 0.3566469 1.1953121 -1.1769449 1.0515735 -2594.6998 0 1405200 -2594.6998 -2594.6998 -0.047690423 -0.050457348 -0.050251576 -0.042362346 -2594.6998 0 1405300 -2594.6998 -2594.6998 -0.00019135565 0.01773963 0.0031569573 -0.021470654 -2594.6998 0 1405330 -2594.6998 -2594.6998 0.00062493939 0.0005042008 0.00063762874 0.00073298864 -2594.6998 0 Loop time of 1.08768 on 1 procs for 579 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 = -2594.69958725 -2594.69975282 -2594.69975282 Force two-norm initial, final = 0.801636 9.89219e-07 Force max component initial, final = 0.72859 4.90937e-07 Final line search alpha, max atom move = 1 4.90937e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81445 | 0.81445 | 0.81445 | 0.0 | 74.88 Neigh | 0.11931 | 0.11931 | 0.11931 | 0.0 | 10.97 Comm | 0.043294 | 0.043294 | 0.043294 | 0.0 | 3.98 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.1097 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 96 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 : 1405330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405330 -2594.8582 -2594.8582 -1306.0633 469.48557 -467.80233 -3919.873 -2594.8582 0 1405400 -2594.8599 -2594.8599 -48.364465 -105.94086 -25.494797 -13.657739 -2594.8599 0 1405500 -2594.86 -2594.86 8.2213207 -1.9688828 3.4013128 23.231532 -2594.86 0 1405600 -2594.86 -2594.86 0.65231738 0.4912699 0.85233328 0.61334897 -2594.86 0 1405700 -2594.86 -2594.86 0.092350756 1.0275687 -0.53200241 -0.21851401 -2594.86 0 1405800 -2594.86 -2594.86 0.0007229731 0.0081041883 -0.0036684707 -0.0022667982 -2594.86 0 1405804 -2594.86 -2594.86 4.5997391e-05 0.0029461862 -0.001403356 -0.001404838 -2594.86 0 Loop time of 1.0911 on 1 procs for 474 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 = -2594.8582019 -2594.85995963 -2594.85995963 Force two-norm initial, final = 2.79051 2.46293e-06 Force max component initial, final = 2.62547 1.97319e-06 Final line search alpha, max atom move = 1 1.97319e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.753 | 0.753 | 0.753 | 0.0 | 69.01 Neigh | 0.14099 | 0.14099 | 0.14099 | 0.0 | 12.92 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 3.46 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.05 Other | | 0.1587 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405804 -2595.2207 -2595.2207 -2873.154 1341.1645 -1037.9864 -8922.6402 -2595.2207 0 1405900 -2595.2299 -2595.2299 -27.787385 -61.950305 -63.97762 42.56577 -2595.2299 0 1406000 -2595.2299 -2595.2299 4.8071041 6.6257933 2.9457256 4.8497935 -2595.2299 0 1406100 -2595.2299 -2595.2299 -44.055321 -20.330685 -71.985145 -39.850132 -2595.2299 0 1406200 -2595.2299 -2595.2299 2.7845188 3.3970882 1.9452191 3.0112492 -2595.2299 0 1406300 -2595.2299 -2595.2299 -0.04378957 -0.031721982 0.00091716941 -0.1005639 -2595.2299 0 1406400 -2595.2299 -2595.2299 0.0029673079 0.0050690733 0.0035774215 0.00025542883 -2595.2299 0 1406500 -2595.2299 -2595.2299 -2.6432691e-07 -4.1037956e-06 -1.6333378e-06 4.9441527e-06 -2595.2299 0 1406565 -2595.2299 -2595.2299 -1.1869998e-07 -1.294316e-07 -3.1790492e-07 9.1236579e-08 -2595.2299 0 Loop time of 2.20728 on 1 procs for 761 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 = -2595.22066406 -2595.22994078 -2595.22994078 Force two-norm initial, final = 6.37516 6.53975e-10 Force max component initial, final = 5.97593 2.12893e-10 Final line search alpha, max atom move = 1 2.12893e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 70.64 Neigh | 0.37955 | 0.37955 | 0.37955 | 0.0 | 17.20 Comm | 0.068565 | 0.068565 | 0.068565 | 0.0 | 3.11 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.04 Other | | 0.1989 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 148 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 : 1406565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406565 -2595.7867 -2595.7867 -4381.6134 1719.2357 -1553.259 -13310.817 -2595.7867 0 1406600 -2595.8076 -2595.8076 -1405.5655 -2783.4681 -529.94161 -903.28671 -2595.8076 0 1406700 -2595.8088 -2595.8088 28.940588 87.712937 53.060051 -53.951225 -2595.8088 0 1406800 -2595.8088 -2595.8088 71.908797 45.405287 53.016968 117.30414 -2595.8088 0 1406900 -2595.8088 -2595.8088 0.66763991 3.4484288 0.29366283 -1.7391719 -2595.8088 0 1407000 -2595.8088 -2595.8088 -2.0542946 -5.1063097 -1.8215292 0.76495513 -2595.8088 0 1407100 -2595.8088 -2595.8088 -0.90865297 -1.2017084 -1.6450091 0.12075857 -2595.8088 0 1407200 -2595.8088 -2595.8088 -0.073575195 0.34704542 -0.50616226 -0.061608743 -2595.8088 0 1407300 -2595.8088 -2595.8088 -0.022086466 -0.009998096 -0.034303144 -0.021958159 -2595.8088 0 1407400 -2595.8088 -2595.8088 -1.9386345e-05 -1.3506625e-05 -2.4026039e-05 -2.0626369e-05 -2595.8088 0 1407410 -2595.8088 -2595.8088 -8.503617e-05 -7.2631749e-05 -0.00011750767 -6.4969091e-05 -2595.8088 0 Loop time of 2.69087 on 1 procs for 845 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 = -2595.78673985 -2595.80884408 -2595.80884408 Force two-norm initial, final = 9.51525 1.25541e-07 Force max component initial, final = 8.9138 7.86775e-08 Final line search alpha, max atom move = 1 7.86775e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8327 | 1.8327 | 1.8327 | 0.0 | 68.11 Neigh | 0.44643 | 0.44643 | 0.44643 | 0.0 | 16.59 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 5.64 Output | 0.012457 | 0.012457 | 0.012457 | 0.0 | 0.46 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.04 Other | | 0.2467 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 186 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 : 1407410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407410 -2596.5541 -2596.5541 -5870.8151 2172.6098 -2106.7897 -17678.266 -2596.5541 0 1407500 -2596.5936 -2596.5936 260.32471 292.42037 234.5837 253.97006 -2596.5936 0 1407600 -2596.594 -2596.594 -6.7852402 11.129864 -20.926026 -10.559559 -2596.594 0 1407700 -2596.594 -2596.594 -3.716252 2.7037692 -10.044677 -3.8078487 -2596.594 0 1407800 -2596.594 -2596.594 -0.0058238238 -0.25835832 1.928932 -1.6880451 -2596.594 0 1407881 -2596.594 -2596.594 -0.063363278 -0.46630605 0.17313642 0.1030798 -2596.594 0 Loop time of 1.0141 on 1 procs for 471 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 = -2596.55407646 -2596.59403028 -2596.59403028 Force two-norm initial, final = 12.6371 0.000400536 Force max component initial, final = 11.8363 0.00031212 Final line search alpha, max atom move = 1 0.00031212 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68946 | 0.68946 | 0.68946 | 0.0 | 67.99 Neigh | 0.17729 | 0.17729 | 0.17729 | 0.0 | 17.48 Comm | 0.056539 | 0.056539 | 0.056539 | 0.0 | 5.58 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.06 Other | | 0.09013 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62652 ave 62652 max 62652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62652 Ave neighs/atom = 540.103 Neighbor list builds = 132 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 : 1407881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407881 -2597.5166 -2597.5166 -7110.3573 2709.3393 -2546.6368 -21493.774 -2597.5166 0 1407900 -2597.5683 -2597.5683 -929.76098 -1382.3537 -590.08934 -816.83992 -2597.5683 0 1408000 -2597.5771 -2597.5771 -298.71368 -770.19862 -142.55003 16.607617 -2597.5771 0 1408100 -2597.5773 -2597.5773 21.188271 139.52722 -68.938935 -7.0234691 -2597.5773 0 1408200 -2597.5773 -2597.5773 7.7598773 24.436406 -17.771322 16.614548 -2597.5773 0 1408300 -2597.5773 -2597.5773 0.70624142 6.2436449 -0.80783514 -3.3170855 -2597.5773 0 1408400 -2597.5773 -2597.5773 -0.089988144 0.87282334 0.12724285 -1.2700306 -2597.5773 0 1408500 -2597.5773 -2597.5773 0.26545315 0.58909207 0.84827352 -0.64100614 -2597.5773 0 1408521 -2597.5773 -2597.5773 -0.1492018 -0.19804886 -0.3050975 0.055540963 -2597.5773 0 Loop time of 1.81148 on 1 procs for 640 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 = -2597.51661636 -2597.5772957 -2597.5772957 Force two-norm initial, final = 15.3823 0.00035942 Force max component initial, final = 14.3873 0.000204168 Final line search alpha, max atom move = 1 0.000204168 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 74.57 Neigh | 0.20466 | 0.20466 | 0.20466 | 0.0 | 11.30 Comm | 0.050883 | 0.050883 | 0.050883 | 0.0 | 2.81 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.04 Other | | 0.2043 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62708 ave 62708 max 62708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62708 Ave neighs/atom = 540.586 Neighbor list builds = 168 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 : 1408521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408521 -2598.6531 -2598.6531 -8191.8824 3250.2745 -3019.7624 -24806.159 -2598.6531 0 1408600 -2598.7346 -2598.7346 135.09878 -176.47661 89.629405 492.14356 -2598.7346 0 1408700 -2598.7351 -2598.7351 -10.863927 9.1584219 -65.662942 23.91274 -2598.7351 0 1408800 -2598.7352 -2598.7352 28.55677 15.029036 13.074704 57.566571 -2598.7352 0 1408900 -2598.7352 -2598.7352 -0.32290119 -0.43722386 -0.42045153 -0.11102819 -2598.7352 0 1409000 -2598.7352 -2598.7352 -0.11162031 -0.23464727 0.099705777 -0.19991943 -2598.7352 0 1409100 -2598.7352 -2598.7352 -0.0016538507 -0.0023426354 -0.00058717548 -0.0020317412 -2598.7352 0 1409146 -2598.7352 -2598.7352 -5.0425783e-05 -4.0063879e-05 -9.4689007e-05 -1.6524462e-05 -2598.7352 0 Loop time of 1.99492 on 1 procs for 625 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 = -2598.65305453 -2598.7351641 -2598.7351641 Force two-norm initial, final = 17.7707 1.53756e-07 Force max component initial, final = 16.5994 6.33436e-08 Final line search alpha, max atom move = 1 6.33436e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3127 | 1.3127 | 1.3127 | 0.0 | 65.80 Neigh | 0.37908 | 0.37908 | 0.37908 | 0.0 | 19.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 5.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.03 Other | | 0.2016 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 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 : 1409146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409146 -2599.9195 -2599.9195 -9151.3506 3406.2055 -3617.5494 -27242.708 -2599.9195 0 1409200 -2600.015 -2600.015 -267.11126 1389.8521 -2285.2777 94.091754 -2600.015 0 1409300 -2600.0188 -2600.0188 -507.37112 -208.25785 -849.53205 -464.32346 -2600.0188 0 1409400 -2600.0189 -2600.0189 1.1242676 8.0655671 5.580061 -10.272825 -2600.0189 0 1409500 -2600.0189 -2600.0189 -2.056722 -5.9887571 -6.9988799 6.8174711 -2600.0189 0 1409600 -2600.0189 -2600.0189 -2.0973104 -0.981729 -3.1400932 -2.1701091 -2600.0189 0 1409700 -2600.0189 -2600.0189 -0.42987423 -2.2477825 1.9951688 -1.0370089 -2600.0189 0 1409800 -2600.0189 -2600.0189 0.051750843 -0.0092594417 0.024249272 0.1402627 -2600.0189 0 1409900 -2600.0189 -2600.0189 7.2428096e-05 0.00013466362 -3.2367357e-07 8.2944339e-05 -2600.0189 0 1409936 -2600.0189 -2600.0189 -2.6319916e-05 -4.05316e-05 -2.0633893e-05 -1.7794254e-05 -2600.0189 0 Loop time of 2.05453 on 1 procs for 790 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 = -2599.91947798 -2600.01893797 -2600.01893797 Force two-norm initial, final = 19.5159 3.27473e-08 Force max component initial, final = 18.2236 2.70996e-08 Final line search alpha, max atom move = 1 2.70996e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4988 | 1.4988 | 1.4988 | 0.0 | 72.95 Neigh | 0.28828 | 0.28828 | 0.28828 | 0.0 | 14.03 Comm | 0.075948 | 0.075948 | 0.075948 | 0.0 | 3.70 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.05 Other | | 0.1903 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62780 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 541.207 Neighbor list builds = 208 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 : 1409936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409936 -2601.2344 -2601.2344 -9150.4953 3657.6296 -3940.9993 -27168.116 -2601.2344 0 1410000 -2601.3346 -2601.3346 341.31633 713.8235 -490.84412 800.9696 -2601.3346 0 1410100 -2601.3365 -2601.3365 -100.90508 -136.883 -128.28448 -37.547764 -2601.3365 0 1410200 -2601.3365 -2601.3365 130.41734 205.53709 107.37263 78.342317 -2601.3365 0 1410300 -2601.3365 -2601.3365 0.55263785 -22.233179 12.089671 11.801421 -2601.3365 0 1410400 -2601.3365 -2601.3365 1.2731267 2.0317546 5.0417615 -3.254136 -2601.3365 0 1410500 -2601.3365 -2601.3365 0.0094590559 0.079642266 -0.059457782 0.0081926836 -2601.3365 0 1410600 -2601.3365 -2601.3365 0.019880127 0.004297748 -0.0032455947 0.058588228 -2601.3365 0 1410700 -2601.3365 -2601.3365 5.1625483e-05 5.9220837e-05 5.0592197e-05 4.5063414e-05 -2601.3365 0 1410779 -2601.3365 -2601.3365 -6.6416749e-08 -8.5085453e-08 5.6725982e-08 -1.7089078e-07 -2601.3365 0 Loop time of 2.70464 on 1 procs for 843 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 = -2601.23444814 -2601.33653207 -2601.33653207 Force two-norm initial, final = 19.5471 1.74817e-10 Force max component initial, final = 18.1667 1.14278e-10 Final line search alpha, max atom move = 1 1.14278e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9136 | 1.9136 | 1.9136 | 0.0 | 70.75 Neigh | 0.36087 | 0.36087 | 0.36087 | 0.0 | 13.34 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 4.04 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.04 Other | | 0.3196 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 198 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 : 1410779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410779 -2602.4501 -2602.4501 -8284.3025 3684.0422 -4021.7675 -24515.182 -2602.4501 0 1410800 -2602.5236 -2602.5236 -5859.2496 -4635.6799 -6486.1951 -6455.8736 -2602.5236 0 1410900 -2602.5343 -2602.5343 261.65714 1146.3132 1415.6192 -1776.9611 -2602.5343 0 1411000 -2602.5344 -2602.5344 -17.79221 -18.293591 -26.478872 -8.6041678 -2602.5344 0 1411100 -2602.5344 -2602.5344 -3.8187439 -0.55488392 -1.9275413 -8.9738063 -2602.5344 0 1411200 -2602.5344 -2602.5344 4.1361103 3.2927162 4.4004523 4.7151625 -2602.5344 0 1411300 -2602.5344 -2602.5344 -0.26274343 1.1987798 -0.22233977 -1.7646703 -2602.5344 0 1411400 -2602.5344 -2602.5344 -0.026578241 0.46652765 -0.042790435 -0.50347193 -2602.5344 0 1411500 -2602.5344 -2602.5344 -0.50402985 -1.1318958 -0.12746842 -0.25272535 -2602.5344 0 1411560 -2602.5344 -2602.5344 -0.013601116 -0.0082353242 -0.019422744 -0.01314528 -2602.5344 0 Loop time of 2.0549 on 1 procs for 781 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 = -2602.4500875 -2602.53439285 -2602.53439285 Force two-norm initial, final = 17.7308 2.37521e-05 Force max component initial, final = 16.3867 1.29797e-05 Final line search alpha, max atom move = 1 1.29797e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 73.09 Neigh | 0.26958 | 0.26958 | 0.26958 | 0.0 | 13.12 Comm | 0.076899 | 0.076899 | 0.076899 | 0.0 | 3.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.05 Other | | 0.2052 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 148 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 : 1411560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411560 -2603.3585 -2603.3585 -6144.4356 3397.0421 -3856.951 -17973.398 -2603.3585 0 1411600 -2603.4002 -2603.4002 705.22252 726.43683 784.28547 604.94524 -2603.4002 0 1411700 -2603.4032 -2603.4032 105.36586 1.5715956 525.94323 -211.41724 -2603.4032 0 1411800 -2603.4034 -2603.4034 -4.7898539 -17.964307 4.2384107 -0.64366549 -2603.4034 0 1411900 -2603.4034 -2603.4034 -14.345278 -1.9266933 -24.216879 -16.892262 -2603.4034 0 1412000 -2603.4034 -2603.4034 -0.012117699 -0.018923605 0.0092637293 -0.026693221 -2603.4034 0 1412100 -2603.4034 -2603.4034 0.023539277 0.040869657 0.018605398 0.011142775 -2603.4034 0 1412200 -2603.4034 -2603.4034 -0.0013301684 -0.0010426138 -0.0023276312 -0.00062026013 -2603.4034 0 1412300 -2603.4034 -2603.4034 -0.000362858 -0.00035804989 -0.00039385063 -0.00033667349 -2603.4034 0 1412400 -2603.4034 -2603.4034 7.6408683e-08 2.7956221e-07 -7.0906332e-07 6.5872716e-07 -2603.4034 0 1412421 -2603.4034 -2603.4034 -3.5878967e-08 -3.2877546e-07 6.5369597e-09 2.146016e-07 -2603.4034 0 Loop time of 1.54917 on 1 procs for 861 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 = -2603.35851494 -2603.40344915 -2603.40344915 Force two-norm initial, final = 13.1843 2.75507e-10 Force max component initial, final = 12.01 2.19607e-10 Final line search alpha, max atom move = 1 2.19607e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 76.15 Neigh | 0.17398 | 0.17398 | 0.17398 | 0.0 | 11.23 Comm | 0.058147 | 0.058147 | 0.058147 | 0.0 | 3.75 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1362 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412421 -2603.7163 -2603.7163 -2212.5056 3138.2947 -3038.885 -6736.9265 -2603.7163 0 1412500 -2603.7228 -2603.7228 97.388563 -146.54989 219.32736 219.38822 -2603.7228 0 1412600 -2603.7228 -2603.7228 6.7763174 -38.109353 27.738207 30.700098 -2603.7228 0 1412700 -2603.7228 -2603.7228 -1.1475107 -1.7680896 -1.7798662 0.10542368 -2603.7228 0 1412800 -2603.7228 -2603.7228 0.78725595 -0.89481475 1.670714 1.5858686 -2603.7228 0 1412809 -2603.7228 -2603.7228 -0.7124795 0.52379598 -0.26092238 -2.4003121 -2603.7228 0 Loop time of 0.923835 on 1 procs for 388 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 = -2603.71632492 -2603.72283151 -2603.72283151 Force two-norm initial, final = 5.60465 0.00168263 Force max component initial, final = 4.50065 0.00160359 Final line search alpha, max atom move = 1 0.00160359 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66526 | 0.66526 | 0.66526 | 0.0 | 72.01 Neigh | 0.13478 | 0.13478 | 0.13478 | 0.0 | 14.59 Comm | 0.042719 | 0.042719 | 0.042719 | 0.0 | 4.62 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.08057 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412809 -2603.3609 -2603.3609 2705.7203 2296.4166 -1706.7479 7527.4922 -2603.3609 0 1412900 -2603.3681 -2603.3681 -40.505376 211.19569 -157.98245 -174.72937 -2603.3681 0 1413000 -2603.3682 -2603.3682 -5.5802287 -10.10227 -5.4422752 -1.1961409 -2603.3682 0 1413100 -2603.3682 -2603.3682 1.1722982 4.6178478 0.40251658 -1.5034697 -2603.3682 0 1413200 -2603.3682 -2603.3682 0.10457052 1.1561876 0.73788468 -1.5803607 -2603.3682 0 1413300 -2603.3682 -2603.3682 0.059239892 0.18096479 0.049364993 -0.052610105 -2603.3682 0 Loop time of 1.24585 on 1 procs for 491 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 = -2603.36089232 -2603.36817466 -2603.36817466 Force two-norm initial, final = 5.66729 0.000131413 Force max component initial, final = 5.02839 0.000120894 Final line search alpha, max atom move = 1 0.000120894 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89705 | 0.89705 | 0.89705 | 0.0 | 72.00 Neigh | 0.16285 | 0.16285 | 0.16285 | 0.0 | 13.07 Comm | 0.051361 | 0.051361 | 0.051361 | 0.0 | 4.12 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.05 Other | | 0.1339 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413300 -2602.33 -2602.33 7655.6703 1223.0464 -321.49542 22065.46 -2602.33 0 1413400 -2602.3885 -2602.3885 119.19116 394.69846 -103.60902 66.484036 -2602.3885 0 1413500 -2602.389 -2602.389 15.726023 15.40106 29.512122 2.2648861 -2602.389 0 1413600 -2602.3891 -2602.3891 -24.373148 -33.21555 -19.889313 -20.014581 -2602.3891 0 1413700 -2602.3891 -2602.3891 -6.9248957 -12.429654 -4.6909983 -3.6540347 -2602.3891 0 1413800 -2602.3891 -2602.3891 -0.16055139 -0.41786681 -0.077018454 0.013231086 -2602.3891 0 1413900 -2602.3891 -2602.3891 -0.33268352 0.31848429 0.14336317 -1.459898 -2602.3891 0 1414000 -2602.3891 -2602.3891 -0.021787482 0.041555565 -0.10921335 0.002295337 -2602.3891 0 1414097 -2602.3891 -2602.3891 -0.0024822682 -0.0061392751 -0.003505111 0.0021975815 -2602.3891 0 Loop time of 1.79466 on 1 procs for 797 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.32998726 -2602.38905917 -2602.38905917 Force two-norm initial, final = 15.6598 5.68668e-06 Force max component initial, final = 14.7412 4.10277e-06 Final line search alpha, max atom move = 1 4.10277e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2672 | 1.2672 | 1.2672 | 0.0 | 70.61 Neigh | 0.26575 | 0.26575 | 0.26575 | 0.0 | 14.81 Comm | 0.063714 | 0.063714 | 0.063714 | 0.0 | 3.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.1968 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 170 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 : 1414097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414097 -2600.8547 -2600.8547 11409.863 -82.328605 917.61053 33394.308 -2600.8547 0 1414100 -2600.881 -2600.881 16047.48 5520.2722 2310.7598 40311.409 -2600.881 0 1414200 -2600.9815 -2600.9815 -269.28448 -11.733919 -616.83175 -179.28778 -2600.9815 0 1414300 -2600.9823 -2600.9823 -76.795997 -52.662703 -60.049799 -117.67549 -2600.9823 0 1414400 -2600.9823 -2600.9823 0.64063977 -1.1549294 3.6123641 -0.5355154 -2600.9823 0 1414500 -2600.9823 -2600.9823 -22.324352 -10.842369 -34.031395 -22.099293 -2600.9823 0 1414600 -2600.9823 -2600.9823 -0.21905724 -0.5611929 0.070109532 -0.16608835 -2600.9823 0 1414700 -2600.9823 -2600.9823 0.15035736 0.087888131 -0.030688272 0.39387223 -2600.9823 0 1414800 -2600.9823 -2600.9823 0.0016895917 0.011105689 -0.00023940053 -0.005797513 -2600.9823 0 1414900 -2600.9823 -2600.9823 -0.0030663549 -0.0046703403 -0.0074049178 0.0028761933 -2600.9823 0 1415000 -2600.9823 -2600.9823 -1.4803249e-05 -2.7325769e-05 -1.1636825e-05 -5.4471548e-06 -2600.9823 0 1415100 -2600.9823 -2600.9823 4.7993522e-07 9.0523657e-07 -8.8004672e-07 1.4146158e-06 -2600.9823 0 1415131 -2600.9823 -2600.9823 2.1385166e-07 -8.3157997e-08 6.6433146e-07 6.0381517e-08 -2600.9823 0 Loop time of 2.57384 on 1 procs for 1034 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 = -2600.8546982 -2600.98227863 -2600.98227863 Force two-norm initial, final = 23.6456 4.77803e-10 Force max component initial, final = 22.3153 4.44088e-10 Final line search alpha, max atom move = 1 4.44088e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9227 | 1.9227 | 1.9227 | 0.0 | 74.70 Neigh | 0.33747 | 0.33747 | 0.33747 | 0.0 | 13.11 Comm | 0.099019 | 0.099019 | 0.099019 | 0.0 | 3.85 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.05 Other | | 0.2132 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 228 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 : 1415131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415131 -2599.2079 -2599.2079 13166.871 -1308.4743 1582.963 39226.126 -2599.2079 0 1415200 -2599.3761 -2599.3761 1228.2106 970.19404 1619.1078 1095.3299 -2599.3761 0 1415300 -2599.3788 -2599.3788 -46.47316 -98.570336 -28.717552 -12.131593 -2599.3788 0 1415400 -2599.3789 -2599.3789 -30.877853 -11.238347 -28.0036 -53.391613 -2599.3789 0 1415500 -2599.3789 -2599.3789 1.6854438 1.3596852 1.9927228 1.7039233 -2599.3789 0 1415600 -2599.3789 -2599.3789 -0.71398142 0.78027003 -1.5609986 -1.3612156 -2599.3789 0 1415700 -2599.3789 -2599.3789 0.011149779 -0.018434376 0.012946869 0.038936844 -2599.3789 0 1415800 -2599.3789 -2599.3789 0.016010707 0.013748189 0.028972001 0.0053119305 -2599.3789 0 1415871 -2599.3789 -2599.3789 1.0574604e-05 0.00016507216 0.00021963234 -0.00035298069 -2599.3789 0 Loop time of 2.20587 on 1 procs for 740 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 = -2599.20785297 -2599.37887584 -2599.37887584 Force two-norm initial, final = 27.7938 3.16204e-07 Force max component initial, final = 26.2226 2.3595e-07 Final line search alpha, max atom move = 1 2.3595e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7068 | 1.7068 | 1.7068 | 0.0 | 77.37 Neigh | 0.24644 | 0.24644 | 0.24644 | 0.0 | 11.17 Comm | 0.069672 | 0.069672 | 0.069672 | 0.0 | 3.16 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.09 Other | | 0.1808 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 158 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 : 1415871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415871 -2597.5814 -2597.5814 13541.324 -1992.8751 1894.2631 40722.583 -2597.5814 0 1415900 -2597.7511 -2597.7511 -2941.0768 -3874.3152 -2615.3821 -2333.533 -2597.7511 0 1416000 -2597.761 -2597.761 285.62803 1086.3398 -138.90981 -90.545896 -2597.761 0 1416100 -2597.761 -2597.761 -31.021749 -64.315554 -37.208382 8.4586876 -2597.761 0 1416200 -2597.761 -2597.761 -0.22511033 -13.263641 32.870615 -20.282305 -2597.761 0 1416300 -2597.761 -2597.761 0.1243183 -0.22022222 0.82865747 -0.23548035 -2597.761 0 1416400 -2597.761 -2597.761 -0.12023485 -0.18716364 0.14794101 -0.32148192 -2597.761 0 1416410 -2597.761 -2597.761 -0.26269236 -0.70126862 -0.45136865 0.36456018 -2597.761 0 Loop time of 1.28577 on 1 procs for 539 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 = -2597.58140045 -2597.76104624 -2597.76104624 Force two-norm initial, final = 28.8475 0.000642389 Force max component initial, final = 27.2354 0.000469293 Final line search alpha, max atom move = 1 0.000469293 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86855 | 0.86855 | 0.86855 | 0.0 | 67.55 Neigh | 0.20323 | 0.20323 | 0.20323 | 0.0 | 15.81 Comm | 0.047403 | 0.047403 | 0.047403 | 0.0 | 3.69 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.05 Other | | 0.1657 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 161 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 : 1416410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416410 -2596.0843 -2596.0843 12684.18 -2660.9995 1889.305 38824.234 -2596.0843 0 1416500 -2596.2451 -2596.2451 -847.91739 -3644.4622 638.49629 462.21373 -2596.2451 0 1416600 -2596.2463 -2596.2463 -5.4007401 -3.6544294 -5.016633 -7.531158 -2596.2463 0 1416700 -2596.2464 -2596.2464 -6.6774643 -9.3610432 -7.1877626 -3.4835871 -2596.2464 0 1416800 -2596.2464 -2596.2464 0.6113739 0.91870913 -0.90558616 1.8209987 -2596.2464 0 1416844 -2596.2464 -2596.2464 -0.014095582 -0.38152729 -0.26778216 0.60702271 -2596.2464 0 Loop time of 1.19215 on 1 procs for 434 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 = -2596.08430657 -2596.24637488 -2596.24637488 Force two-norm initial, final = 27.5124 0.000520512 Force max component initial, final = 25.9783 0.000406159 Final line search alpha, max atom move = 1 0.000406159 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82874 | 0.82874 | 0.82874 | 0.0 | 69.52 Neigh | 0.21279 | 0.21279 | 0.21279 | 0.0 | 17.85 Comm | 0.041328 | 0.041328 | 0.041328 | 0.0 | 3.47 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.05 Other | | 0.1086 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 155 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 : 1416844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416844 -2594.7705 -2594.7705 11427.87 -2651.8976 1766.8985 35168.609 -2594.7705 0 1416900 -2594.8988 -2594.8988 -2104.2001 -554.37746 -1063.5605 -4694.6624 -2594.8988 0 1417000 -2594.902 -2594.902 -45.765479 -188.74655 6.7381207 44.711996 -2594.902 0 1417100 -2594.9021 -2594.9021 -16.245061 -23.610938 -19.414842 -5.7094026 -2594.9021 0 1417200 -2594.9021 -2594.9021 1.0188939 0.55154496 2.8409856 -0.33584876 -2594.9021 0 1417265 -2594.9021 -2594.9021 0.075236059 0.18550565 0.017850427 0.022352104 -2594.9021 0 Loop time of 1.96834 on 1 procs for 421 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 = -2594.77050543 -2594.90205576 -2594.90205576 Force two-norm initial, final = 24.905 0.000330872 Force max component initial, final = 23.5434 0.000124249 Final line search alpha, max atom move = 1 0.000124249 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 62.79 Neigh | 0.5471 | 0.5471 | 0.5471 | 0.0 | 27.79 Comm | 0.070944 | 0.070944 | 0.070944 | 0.0 | 3.60 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.03 Other | | 0.1137 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 187 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 : 1417265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417265 -2593.6575 -2593.6575 9856.8561 -2559.0219 1670.4662 30459.124 -2593.6575 0 1417300 -2593.7488 -2593.7488 -8483.3387 -5990.4217 -9633.0324 -9826.5622 -2593.7488 0 1417400 -2593.7557 -2593.7557 -87.507033 -95.757693 -150.23594 -16.527468 -2593.7557 0 1417500 -2593.7559 -2593.7559 -26.229644 24.717579 -56.89862 -46.507891 -2593.7559 0 1417600 -2593.7559 -2593.7559 10.694956 22.551224 15.719412 -6.1857694 -2593.7559 0 1417700 -2593.7559 -2593.7559 -1.3152113 -0.73791553 -2.1990409 -1.0086774 -2593.7559 0 1417800 -2593.7559 -2593.7559 -0.15429656 -0.6360112 -0.17491426 0.34803577 -2593.7559 0 1417900 -2593.7559 -2593.7559 0.052835657 -0.0096103442 0.1145374 0.053579916 -2593.7559 0 1418000 -2593.7559 -2593.7559 0.0038783348 -0.014270358 0.018319561 0.0075858014 -2593.7559 0 1418100 -2593.7559 -2593.7559 -5.946461e-06 -6.5899052e-05 -8.129947e-05 0.00012935914 -2593.7559 0 1418200 -2593.7559 -2593.7559 1.340167e-07 2.6551406e-07 1.3966551e-07 -3.1294665e-09 -2593.7559 0 1418228 -2593.7559 -2593.7559 -4.8138061e-07 -6.7047322e-07 -1.1848903e-07 -6.5517958e-07 -2593.7559 0 Loop time of 2.42851 on 1 procs for 963 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 = -2593.65750504 -2593.75593962 -2593.75593962 Force two-norm initial, final = 21.5645 6.76321e-10 Force max component initial, final = 20.3996 4.49242e-10 Final line search alpha, max atom move = 1 4.49242e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7773 | 1.7773 | 1.7773 | 0.0 | 73.18 Neigh | 0.31232 | 0.31232 | 0.31232 | 0.0 | 12.86 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 4.27 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.05 Other | | 0.2338 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 191 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 : 1418228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418228 -2592.7489 -2592.7489 7962.5076 -2304.6345 1268.4764 24923.681 -2592.7489 0 1418300 -2592.8155 -2592.8155 -1084.4128 -959.53408 -592.91949 -1700.7848 -2592.8155 0 1418400 -2592.8161 -2592.8161 -172.68358 -135.70906 -292.12549 -90.216191 -2592.8161 0 1418500 -2592.8161 -2592.8161 22.549898 59.139072 -26.876214 35.386836 -2592.8161 0 1418600 -2592.8161 -2592.8161 -0.18197186 -0.28021904 0.44719097 -0.71288752 -2592.8161 0 1418700 -2592.8161 -2592.8161 -1.1035343 0.91648234 -3.6200095 -0.60707578 -2592.8161 0 1418800 -2592.8161 -2592.8161 -0.2125099 -0.6115742 0.2896697 -0.31562521 -2592.8161 0 1418900 -2592.8161 -2592.8161 -0.057080211 0.077387909 -0.11605726 -0.13257128 -2592.8161 0 1419000 -2592.8161 -2592.8161 -0.00016050576 -0.0029105802 0.0035827597 -0.0011536968 -2592.8161 0 1419037 -2592.8161 -2592.8161 1.4045628e-05 -0.00037086404 0.00048479937 -7.1798441e-05 -2592.8161 0 Loop time of 2.3043 on 1 procs for 809 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 = -2592.74894686 -2592.81612312 -2592.81612312 Force two-norm initial, final = 17.6559 4.25585e-07 Force max component initial, final = 16.6988 3.2491e-07 Final line search alpha, max atom move = 1 3.2491e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6546 | 1.6546 | 1.6546 | 0.0 | 71.81 Neigh | 0.35082 | 0.35082 | 0.35082 | 0.0 | 15.22 Comm | 0.064359 | 0.064359 | 0.064359 | 0.0 | 2.79 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.04 Other | | 0.2332 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 164 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 : 1419037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419037 -2592.0397 -2592.0397 6227.2841 -1829.2501 1000.2586 19510.844 -2592.0397 0 1419100 -2592.0805 -2592.0805 -143.64564 391.56575 603.12822 -1425.6309 -2592.0805 0 1419200 -2592.0813 -2592.0813 -1.4798044 -73.607879 53.568304 15.600162 -2592.0813 0 1419300 -2592.0814 -2592.0814 24.803718 34.525482 -29.290613 69.176285 -2592.0814 0 1419400 -2592.0814 -2592.0814 13.929314 23.860385 16.523844 1.4037142 -2592.0814 0 1419500 -2592.0814 -2592.0814 -1.277492 0.11832469 -2.0187451 -1.9320555 -2592.0814 0 1419600 -2592.0814 -2592.0814 -0.72402795 1.4193119 -0.56907408 -3.0223217 -2592.0814 0 1419700 -2592.0814 -2592.0814 0.12117245 0.50887247 0.43502052 -0.58037565 -2592.0814 0 1419800 -2592.0814 -2592.0814 0.028487479 0.031624349 0.031331458 0.02250663 -2592.0814 0 1419900 -2592.0814 -2592.0814 -2.070495e-05 -0.0013778599 0.00037463007 0.00094111493 -2592.0814 0 1420000 -2592.0814 -2592.0814 -7.29014e-07 -3.0748552e-06 -2.7144562e-06 3.6022694e-06 -2592.0814 0 1420072 -2592.0814 -2592.0814 1.1799209e-06 2.1414661e-06 -3.5012882e-07 1.7484255e-06 -2592.0814 0 Loop time of 2.3971 on 1 procs for 1035 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 = -2592.03973617 -2592.08136775 -2592.08136775 Force two-norm initial, final = 13.8169 2.04474e-09 Force max component initial, final = 13.0765 1.43566e-09 Final line search alpha, max atom move = 1 1.43566e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8128 | 1.8128 | 1.8128 | 0.0 | 75.63 Neigh | 0.27194 | 0.27194 | 0.27194 | 0.0 | 11.34 Comm | 0.082713 | 0.082713 | 0.082713 | 0.0 | 3.45 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.05 Other | | 0.2281 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 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 : 1420072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420072 -2591.5264 -2591.5264 4370.8357 -1612.4303 655.48116 14069.456 -2591.5264 0 1420100 -2591.5464 -2591.5464 -1223.8969 -2103.7195 -1240.8213 -327.14987 -2591.5464 0 1420200 -2591.5484 -2591.5484 22.791268 51.281782 17.045052 0.046969712 -2591.5484 0 1420300 -2591.5484 -2591.5484 -4.4447584 -2.855176 -18.271272 7.7921726 -2591.5484 0 1420400 -2591.5484 -2591.5484 -1.2476541 -0.85039886 -3.2306774 0.33811394 -2591.5484 0 1420500 -2591.5484 -2591.5484 -2.3105694 -4.9786906 -2.2789439 0.32592608 -2591.5484 0 1420590 -2591.5484 -2591.5484 0.28207185 0.37558864 0.00070538778 0.46992152 -2591.5484 0 Loop time of 1.38218 on 1 procs for 518 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 = -2591.52641836 -2591.54842565 -2591.54842565 Force two-norm initial, final = 9.97949 0.000421877 Force max component initial, final = 9.43206 0.000315031 Final line search alpha, max atom move = 1 0.000315031 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93291 | 0.93291 | 0.93291 | 0.0 | 67.50 Neigh | 0.24124 | 0.24124 | 0.24124 | 0.0 | 17.45 Comm | 0.045769 | 0.045769 | 0.045769 | 0.0 | 3.31 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.04 Other | | 0.1615 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 162 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 : 1420590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420590 -2591.2039 -2591.2039 2853.3193 -927.74508 506.45066 8981.2524 -2591.2039 0 1420600 -2591.2109 -2591.2109 1065.036 2807.5164 -365.97388 753.56555 -2591.2109 0 1420700 -2591.2127 -2591.2127 11.172714 -20.085014 23.65093 29.952226 -2591.2127 0 1420800 -2591.2128 -2591.2128 7.3830968 15.953893 0.34887238 5.846525 -2591.2128 0 1420900 -2591.2128 -2591.2128 1.3912953 0.94189975 -0.37412753 3.6061137 -2591.2128 0 1421000 -2591.2128 -2591.2128 -2.4326733 -2.433609 -2.5069449 -2.357466 -2591.2128 0 1421038 -2591.2128 -2591.2128 0.16850519 -0.35379896 0.58663717 0.27267735 -2591.2128 0 Loop time of 1.05552 on 1 procs for 448 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 = -2591.20385024 -2591.21275284 -2591.21275284 Force two-norm initial, final = 6.35541 0.000829279 Force max component initial, final = 6.02211 0.000393396 Final line search alpha, max atom move = 1 0.000393396 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75639 | 0.75639 | 0.75639 | 0.0 | 71.66 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 16.00 Comm | 0.039076 | 0.039076 | 0.039076 | 0.0 | 3.70 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.09053 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421038 -2591.0698 -2591.0698 1261.3777 -170.33801 198.55183 3755.9193 -2591.0698 0 1421100 -2591.0713 -2591.0713 -49.458308 -109.79455 43.149641 -81.730009 -2591.0713 0 1421200 -2591.0714 -2591.0714 -3.7572299 -10.524677 -5.1762635 4.4292506 -2591.0714 0 1421300 -2591.0714 -2591.0714 -1.5337992 -5.6211719 2.2296614 -1.209887 -2591.0714 0 1421400 -2591.0714 -2591.0714 -0.34787165 0.35721961 0.0052462966 -1.4060809 -2591.0714 0 1421500 -2591.0714 -2591.0714 0.044373824 -0.45456853 -0.12837538 0.71606538 -2591.0714 0 1421600 -2591.0714 -2591.0714 0.0030824063 0.051670838 -0.013561464 -0.028862155 -2591.0714 0 1421700 -2591.0714 -2591.0714 0.008217168 -0.013037424 0.0054010565 0.032287872 -2591.0714 0 1421800 -2591.0714 -2591.0714 2.278937e-06 4.655378e-05 -2.1084041e-05 -1.8632929e-05 -2591.0714 0 1421857 -2591.0714 -2591.0714 8.7759896e-07 1.258953e-06 4.029314e-07 9.7091249e-07 -2591.0714 0 Loop time of 2.00968 on 1 procs for 819 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 = -2591.06976669 -2591.07136835 -2591.07136835 Force two-norm initial, final = 2.64822 1.17171e-09 Force max component initial, final = 2.51873 8.44305e-10 Final line search alpha, max atom move = 1 8.44305e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5845 | 1.5845 | 1.5845 | 0.0 | 78.84 Neigh | 0.16401 | 0.16401 | 0.16401 | 0.0 | 8.16 Comm | 0.06171 | 0.06171 | 0.06171 | 0.0 | 3.07 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.05 Other | | 0.1982 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421857 -2591.1222 -2591.1222 -470.06149 79.596501 -96.121162 -1393.6598 -2591.1222 0 1421900 -2591.1224 -2591.1224 -121.27719 -49.753719 -290.28862 -23.789231 -2591.1224 0 1422000 -2591.1224 -2591.1224 13.780308 18.015948 19.550912 3.7740639 -2591.1224 0 1422100 -2591.1224 -2591.1224 -0.26850523 -0.050459278 -0.38319267 -0.37186373 -2591.1224 0 1422166 -2591.1224 -2591.1224 0.18860312 0.38121984 0.26712206 -0.082532545 -2591.1224 0 Loop time of 0.886737 on 1 procs for 309 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 = -2591.12219935 -2591.12240268 -2591.12240268 Force two-norm initial, final = 0.978437 0.000412165 Force max component initial, final = 0.934645 0.000255656 Final line search alpha, max atom move = 1 0.000255656 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62041 | 0.62041 | 0.62041 | 0.0 | 69.97 Neigh | 0.13989 | 0.13989 | 0.13989 | 0.0 | 15.78 Comm | 0.044371 | 0.044371 | 0.044371 | 0.0 | 5.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.05 Other | | 0.08156 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422166 -2591.3625 -2591.3625 -1881.0936 707.85552 -237.83113 -6113.3052 -2591.3625 0 1422200 -2591.3666 -2591.3666 52.678436 77.197096 26.105117 54.733095 -2591.3666 0 1422300 -2591.3669 -2591.3669 -12.075922 -35.110109 -3.4625487 2.3448933 -2591.3669 0 1422400 -2591.3669 -2591.3669 -1.4156782 -5.5610396 -2.2017444 3.5157494 -2591.3669 0 1422500 -2591.3669 -2591.3669 -1.1189815 -1.1894579 -1.254426 -0.9130607 -2591.3669 0 1422600 -2591.3669 -2591.3669 0.15261213 0.70657102 -0.12071081 -0.12802382 -2591.3669 0 1422700 -2591.3669 -2591.3669 -0.020393373 0.1700722 0.086231899 -0.31748422 -2591.3669 0 1422800 -2591.3669 -2591.3669 -0.0085297402 0.049204281 -0.00035800814 -0.074435493 -2591.3669 0 1422900 -2591.3669 -2591.3669 0.0085416016 0.022978344 0.0056616092 -0.0030151482 -2591.3669 0 1422978 -2591.3669 -2591.3669 -0.0004233546 0.0013862868 0.0030390075 -0.0056953582 -2591.3669 0 Loop time of 1.97753 on 1 procs for 812 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 = -2591.36245739 -2591.36691074 -2591.36691074 Force two-norm initial, final = 4.33401 4.44985e-06 Force max component initial, final = 4.09975 3.81946e-06 Final line search alpha, max atom move = 1 3.81946e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 76.87 Neigh | 0.16423 | 0.16423 | 0.16423 | 0.0 | 8.30 Comm | 0.078361 | 0.078361 | 0.078361 | 0.0 | 3.96 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.05 Other | | 0.2135 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422978 -2591.7915 -2591.7915 -3413.5915 1184.7043 -541.26587 -10884.213 -2591.7915 0 1423000 -2591.8041 -2591.8041 1713.536 941.29318 3127.8563 1071.4586 -2591.8041 0 1423100 -2591.8058 -2591.8058 -68.787175 -45.095426 -16.309764 -144.95633 -2591.8058 0 1423200 -2591.8058 -2591.8058 6.3668962 8.2402789 13.897542 -3.0371324 -2591.8058 0 1423300 -2591.8058 -2591.8058 11.335495 7.5729768 12.016773 14.416736 -2591.8058 0 1423400 -2591.8058 -2591.8058 -0.23694995 0.93674392 -0.41729255 -1.2303012 -2591.8058 0 1423423 -2591.8058 -2591.8058 -0.0024408148 0.027924751 0.04394241 -0.079189606 -2591.8058 0 Loop time of 1.45735 on 1 procs for 445 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 = -2591.79147189 -2591.80579375 -2591.80579375 Force two-norm initial, final = 7.71214 0.00014214 Force max component initial, final = 7.29861 5.31021e-05 Final line search alpha, max atom move = 1 5.31021e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90229 | 0.90229 | 0.90229 | 0.0 | 61.91 Neigh | 0.37176 | 0.37176 | 0.37176 | 0.0 | 25.51 Comm | 0.044014 | 0.044014 | 0.044014 | 0.0 | 3.02 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.04 Other | | 0.1386 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 150 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 : 1423423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423423 -2592.4139 -2592.4139 -4920.4231 1479.6925 -746.33573 -15494.626 -2592.4139 0 1423500 -2592.443 -2592.443 -109.86813 -376.771 338.16912 -291.00249 -2592.443 0 1423600 -2592.4435 -2592.4435 -9.1207164 -2.1849321 -17.786197 -7.3910201 -2592.4435 0 1423700 -2592.4435 -2592.4435 2.6492369 12.234396 -15.201604 10.91492 -2592.4435 0 1423800 -2592.4435 -2592.4435 1.0468152 0.89169085 0.88534258 1.3634121 -2592.4435 0 1423900 -2592.4435 -2592.4435 -0.7565011 -0.46300892 -0.6396298 -1.1668646 -2592.4435 0 1424000 -2592.4435 -2592.4435 -0.238671 -0.011419184 -0.13014258 -0.57445123 -2592.4435 0 1424100 -2592.4435 -2592.4435 -0.016560902 0.018953819 -0.0048353015 -0.063801223 -2592.4435 0 1424200 -2592.4435 -2592.4435 -2.6119857e-06 3.741666e-06 6.3373421e-06 -1.7914965e-05 -2592.4435 0 1424268 -2592.4435 -2592.4435 -9.8608652e-08 -1.0127027e-07 -9.6272473e-08 -9.8283217e-08 -2592.4435 0 Loop time of 2.56167 on 1 procs for 845 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 = -2592.41389261 -2592.44352492 -2592.44352492 Force two-norm initial, final = 10.9673 1.70973e-10 Force max component initial, final = 10.3886 6.78809e-11 Final line search alpha, max atom move = 1 6.78809e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8785 | 1.8785 | 1.8785 | 0.0 | 73.33 Neigh | 0.33938 | 0.33938 | 0.33938 | 0.0 | 13.25 Comm | 0.064559 | 0.064559 | 0.064559 | 0.0 | 2.52 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.278 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62611 ave 62611 max 62611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62611 Ave neighs/atom = 539.75 Neighbor list builds = 144 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 : 1424268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424268 -2593.2346 -2593.2346 -6365.6634 1838.5843 -996.78842 -19938.786 -2593.2346 0 1424300 -2593.281 -2593.281 -21.104835 -177.96472 673.48816 -558.83794 -2593.281 0 1424400 -2593.2845 -2593.2845 -131.5614 -68.526006 -77.398489 -248.75971 -2593.2845 0 1424500 -2593.2847 -2593.2847 9.6314301 14.675336 6.986961 7.2319927 -2593.2847 0 1424600 -2593.2847 -2593.2847 -2.6762106 4.8449462 -8.2758671 -4.5977109 -2593.2847 0 1424700 -2593.2848 -2593.2848 1.3424426 -1.0136696 2.3705547 2.6704428 -2593.2848 0 1424800 -2593.2848 -2593.2848 0.019951102 -0.037046604 0.081770767 0.015129144 -2593.2848 0 1424900 -2593.2848 -2593.2848 -0.0037450767 -0.0085520641 -0.013085152 0.010401986 -2593.2848 0 1424922 -2593.2848 -2593.2848 0.0066882713 0.00027250195 0.01276391 0.0070284021 -2593.2848 0 Loop time of 1.92162 on 1 procs for 654 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 = -2593.23461643 -2593.28475021 -2593.28475021 Force two-norm initial, final = 14.1147 1.26297e-05 Force max component initial, final = 13.3652 8.5535e-06 Final line search alpha, max atom move = 1 8.5535e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 67.18 Neigh | 0.36937 | 0.36937 | 0.36937 | 0.0 | 19.22 Comm | 0.086278 | 0.086278 | 0.086278 | 0.0 | 4.49 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.04 Other | | 0.174 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 196 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 : 1424922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424922 -2594.2568 -2594.2568 -7855.9594 2040.0406 -1319.4442 -24288.475 -2594.2568 0 1425000 -2594.3315 -2594.3315 -395.59784 -332.64297 -595.33602 -258.81452 -2594.3315 0 1425100 -2594.3323 -2594.3323 28.617171 61.015514 74.472586 -49.636585 -2594.3323 0 1425200 -2594.3323 -2594.3323 1.5201045 23.648142 -15.657853 -3.4299754 -2594.3323 0 1425300 -2594.3323 -2594.3323 0.49420781 1.353037 -0.7581318 0.88771825 -2594.3323 0 1425400 -2594.3323 -2594.3323 0.071581669 -0.23629297 0.47618633 -0.025148355 -2594.3323 0 1425500 -2594.3323 -2594.3323 -0.08818324 -0.052707217 -0.11653352 -0.095308988 -2594.3323 0 1425600 -2594.3323 -2594.3323 -0.047699136 0.0072670092 -0.079083638 -0.071280779 -2594.3323 0 1425700 -2594.3323 -2594.3323 -0.0084581641 -0.0085399917 -0.0059583228 -0.010876178 -2594.3323 0 1425800 -2594.3323 -2594.3323 0.0025580303 0.0052393756 -0.00017151752 0.002606233 -2594.3323 0 1425900 -2594.3323 -2594.3323 -0.00029555714 -0.0012187429 0.00062239348 -0.00029032196 -2594.3323 0 1426000 -2594.3323 -2594.3323 -3.3740477e-05 -3.3483094e-05 -3.2097697e-05 -3.5640641e-05 -2594.3323 0 1426039 -2594.3323 -2594.3323 6.9748886e-06 1.8093337e-05 2.115904e-05 -1.8327711e-05 -2594.3323 0 Loop time of 2.31004 on 1 procs for 1117 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 = -2594.25680257 -2594.33230814 -2594.33230814 Force two-norm initial, final = 17.185 2.2402e-08 Force max component initial, final = 16.276 1.41743e-08 Final line search alpha, max atom move = 1 1.41743e-08 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7451 | 1.7451 | 1.7451 | 0.0 | 75.54 Neigh | 0.2199 | 0.2199 | 0.2199 | 0.0 | 9.52 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 5.01 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.06 Other | | 0.2278 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 174 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 : 1426039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426039 -2595.4798 -2595.4798 -9227.5247 2148.0886 -1516.1881 -28314.475 -2595.4798 0 1426100 -2595.5811 -2595.5811 -543.51187 -548.41268 -869.78207 -212.34087 -2595.5811 0 1426200 -2595.5837 -2595.5837 -22.917564 20.052986 31.109401 -119.91508 -2595.5837 0 1426300 -2595.5837 -2595.5837 3.8642326 -14.165348 15.201154 10.556892 -2595.5837 0 1426400 -2595.5837 -2595.5837 6.6099618 -28.459753 21.159748 27.129891 -2595.5837 0 1426500 -2595.5837 -2595.5837 -0.19485397 0.95884105 -0.9997377 -0.54366525 -2595.5837 0 1426600 -2595.5837 -2595.5837 -0.1144623 -0.17015897 0.18069971 -0.35392764 -2595.5837 0 1426700 -2595.5837 -2595.5837 -0.15213809 0.64982358 -0.42861851 -0.67761934 -2595.5837 0 1426800 -2595.5837 -2595.5837 0.027309692 0.038591533 0.015104288 0.028233254 -2595.5837 0 1426900 -2595.5837 -2595.5837 0.00013093795 2.9421339e-05 0.00013205005 0.00023134245 -2595.5837 0 1427000 -2595.5837 -2595.5837 8.5778431e-07 6.6281527e-06 -7.1286317e-06 3.073832e-06 -2595.5837 0 1427010 -2595.5837 -2595.5837 1.5333926e-07 -1.6792866e-06 -4.6167455e-07 2.6009789e-06 -2595.5837 0 Loop time of 2.5882 on 1 procs for 971 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 = -2595.47977185 -2595.58370019 -2595.58370019 Force two-norm initial, final = 20.0207 2.53357e-09 Force max component initial, final = 18.967 1.74234e-09 Final line search alpha, max atom move = 1 1.74234e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9015 | 1.9015 | 1.9015 | 0.0 | 73.47 Neigh | 0.25496 | 0.25496 | 0.25496 | 0.0 | 9.85 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 4.28 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.04 Other | | 0.3195 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62723 ave 62723 max 62723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62723 Ave neighs/atom = 540.716 Neighbor list builds = 202 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 : 1427010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427010 -2596.8885 -2596.8885 -10262.217 2068.5167 -1633.6645 -31221.504 -2596.8885 0 1427100 -2597.0182 -2597.0182 -157.01408 -242.8093 -143.26335 -84.969587 -2597.0182 0 1427200 -2597.0201 -2597.0201 20.825503 -100.87677 78.500107 84.853173 -2597.0201 0 1427300 -2597.0202 -2597.0202 33.056428 23.372186 70.933232 4.8638667 -2597.0202 0 1427400 -2597.0202 -2597.0202 -3.3289191 -1.7748926 -3.4917765 -4.7200882 -2597.0202 0 1427500 -2597.0202 -2597.0202 -0.076503365 -0.31172139 -0.13184432 0.21405561 -2597.0202 0 1427600 -2597.0202 -2597.0202 -0.014439156 -0.046313357 0.026544861 -0.023548974 -2597.0202 0 1427700 -2597.0202 -2597.0202 0.0019460632 -0.0015173977 0.0066930423 0.00066254499 -2597.0202 0 1427756 -2597.0202 -2597.0202 -4.9888651e-06 2.1443836e-05 -2.6858241e-05 -9.5521901e-06 -2597.0202 0 Loop time of 1.9503 on 1 procs for 746 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 = -2596.88845605 -2597.02016322 -2597.02016322 Force two-norm initial, final = 22.0956 3.68448e-08 Force max component initial, final = 20.9056 1.79766e-08 Final line search alpha, max atom move = 1 1.79766e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 73.23 Neigh | 0.32157 | 0.32157 | 0.32157 | 0.0 | 16.49 Comm | 0.057211 | 0.057211 | 0.057211 | 0.0 | 2.93 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.04 Other | | 0.1424 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62724 ave 62724 max 62724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62724 Ave neighs/atom = 540.724 Neighbor list builds = 184 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 : 1427756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427756 -2598.4449 -2598.4449 -10936.89 1913.3415 -1582.2796 -33141.733 -2598.4449 0 1427800 -2598.5893 -2598.5893 -1291.2615 -965.07071 -2114.8367 -793.87705 -2598.5893 0 1427900 -2598.5966 -2598.5966 -150.49086 -175.71913 -340.73652 64.983049 -2598.5966 0 1428000 -2598.5967 -2598.5967 -31.135524 36.345538 -90.196883 -39.555228 -2598.5967 0 1428100 -2598.5967 -2598.5967 -14.591097 -31.279559 -14.319916 1.8261825 -2598.5967 0 1428200 -2598.5967 -2598.5967 -2.9794582 -13.255322 0.91759779 3.3993498 -2598.5967 0 1428300 -2598.5967 -2598.5967 0.90205438 0.16996311 1.3465953 1.1896048 -2598.5967 0 1428400 -2598.5967 -2598.5967 -0.16121074 -0.089263873 0.18631463 -0.58068298 -2598.5967 0 1428500 -2598.5967 -2598.5967 0.17184191 0.15062146 0.037025752 0.32787851 -2598.5967 0 1428600 -2598.5967 -2598.5967 -0.0069143361 -0.012365161 -0.0012327337 -0.0071451134 -2598.5967 0 1428693 -2598.5967 -2598.5967 -0.00032730804 0.00013738122 -0.00075558293 -0.00036372241 -2598.5967 0 Loop time of 1.87583 on 1 procs for 937 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 = -2598.44492683 -2598.59674051 -2598.59674051 Force two-norm initial, final = 23.4668 5.74994e-07 Force max component initial, final = 22.1811 5.05485e-07 Final line search alpha, max atom move = 1 5.05485e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.342 | 1.342 | 1.342 | 0.0 | 71.54 Neigh | 0.27271 | 0.27271 | 0.27271 | 0.0 | 14.54 Comm | 0.067585 | 0.067585 | 0.067585 | 0.0 | 3.60 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.05 Other | | 0.1923 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 204 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 : 1428693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428693 -2600.0658 -2600.0658 -11206.789 1275.2676 -1395.1477 -33500.486 -2600.0658 0 1428700 -2600.1722 -2600.1722 1131.4934 1999.5609 -1673.1292 3068.0486 -2600.1722 0 1428800 -2600.2219 -2600.2219 1415.6847 1306.2799 349.59522 2591.1789 -2600.2219 0 1428900 -2600.2232 -2600.2232 -7.0903316 -11.211087 -1.5879273 -8.4719801 -2600.2232 0 1429000 -2600.2232 -2600.2232 -6.2951926 -13.347746 -11.475965 5.9381337 -2600.2232 0 1429100 -2600.2232 -2600.2232 -6.1073295 10.350405 -14.890554 -13.78184 -2600.2232 0 1429148 -2600.2232 -2600.2232 0.61655682 0.62330012 0.82135337 0.40501698 -2600.2232 0 Loop time of 1.17853 on 1 procs for 455 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 = -2600.06581683 -2600.22324956 -2600.22324956 Force two-norm initial, final = 23.7076 0.00101185 Force max component initial, final = 22.4104 0.000549223 Final line search alpha, max atom move = 1 0.000549223 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7697 | 0.7697 | 0.7697 | 0.0 | 65.31 Neigh | 0.27435 | 0.27435 | 0.27435 | 0.0 | 23.28 Comm | 0.054651 | 0.054651 | 0.054651 | 0.0 | 4.64 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.04 Other | | 0.07917 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 206 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 : 1429148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429148 -2601.6127 -2601.6127 -10321.533 610.35187 -818.62057 -30756.33 -2601.6127 0 1429200 -2601.7402 -2601.7402 -122.67042 -235.27256 -250.15604 117.41734 -2601.7402 0 1429300 -2601.7472 -2601.7472 55.850686 165.10232 128.39413 -125.94439 -2601.7472 0 1429400 -2601.7473 -2601.7473 8.4929953 6.3460375 10.083917 9.0490311 -2601.7473 0 1429500 -2601.7473 -2601.7473 -4.8470294 -2.5918392 -4.5335789 -7.41567 -2601.7473 0 1429600 -2601.7473 -2601.7473 -4.5051745 -12.616246 -9.8385861 8.9393081 -2601.7473 0 1429700 -2601.7473 -2601.7473 2.6182438 2.9994666 4.4547958 0.40046904 -2601.7473 0 1429800 -2601.7473 -2601.7473 -0.11220479 -0.015514425 -0.682274 0.36117405 -2601.7473 0 1429900 -2601.7473 -2601.7473 0.22495637 -0.32705475 0.33455285 0.66737101 -2601.7473 0 1429915 -2601.7473 -2601.7473 -0.087639623 -0.12142166 -0.079593772 -0.061903438 -2601.7473 0 Loop time of 1.56713 on 1 procs for 767 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 = -2601.61266036 -2601.74729714 -2601.74729714 Force two-norm initial, final = 21.7774 0.000117857 Force max component initial, final = 20.5649 8.11424e-05 Final line search alpha, max atom move = 1 8.11424e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 70.02 Neigh | 0.27513 | 0.27513 | 0.27513 | 0.0 | 17.56 Comm | 0.062174 | 0.062174 | 0.062174 | 0.0 | 3.97 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.05 Other | | 0.1315 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 236 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 : 1429915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429915 -2602.8724 -2602.8724 -8379.5855 -476.4101 -219.99268 -24442.354 -2602.8724 0 1430000 -2602.9558 -2602.9558 77.508444 868.16341 313.9893 -949.62737 -2602.9558 0 1430100 -2602.9565 -2602.9565 -0.93797611 5.5383058 -18.19901 9.8467761 -2602.9565 0 1430200 -2602.9565 -2602.9565 5.3575313 -8.3436146 4.3723934 20.043815 -2602.9565 0 1430300 -2602.9565 -2602.9565 -0.55867134 1.7857388 -3.0511165 -0.4106363 -2602.9565 0 1430400 -2602.9565 -2602.9565 -0.46618864 0.47922438 -0.71060772 -1.1671826 -2602.9565 0 1430500 -2602.9565 -2602.9565 -0.011945281 -0.014531644 0.011026357 -0.032330555 -2602.9565 0 1430600 -2602.9565 -2602.9565 -0.0018771892 -0.0043770854 -0.0016274278 0.00037294563 -2602.9565 0 1430700 -2602.9565 -2602.9565 -3.3351674e-06 -9.1420603e-06 1.9901744e-06 -2.8536163e-06 -2602.9565 0 1430717 -2602.9565 -2602.9565 3.0658597e-07 3.1891554e-07 3.5213655e-07 2.4870581e-07 -2602.9565 0 Loop time of 1.76577 on 1 procs for 802 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 = -2602.87238927 -2602.95652112 -2602.95652112 Force two-norm initial, final = 17.3115 5.02318e-10 Force max component initial, final = 16.3362 2.35282e-10 Final line search alpha, max atom move = 1 2.35282e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 70.79 Neigh | 0.27429 | 0.27429 | 0.27429 | 0.0 | 15.53 Comm | 0.060344 | 0.060344 | 0.060344 | 0.0 | 3.42 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.05 Other | | 0.18 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 207 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 : 1430717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430717 -2603.5982 -2603.5982 -4795.1784 -1659.0205 950.75321 -13677.268 -2603.5982 0 1430800 -2603.6235 -2603.6235 0.65571854 -91.779034 -96.320427 190.06662 -2603.6235 0 1430900 -2603.6239 -2603.6239 66.687491 127.95287 -10.948213 83.057814 -2603.6239 0 1431000 -2603.6239 -2603.6239 6.0977458 -0.69107143 10.988767 7.9955422 -2603.6239 0 1431100 -2603.6239 -2603.6239 1.1222394 0.93622105 3.8742209 -1.4437239 -2603.6239 0 1431200 -2603.6239 -2603.6239 0.051810495 0.52969061 0.43577884 -0.81003796 -2603.6239 0 1431300 -2603.6239 -2603.6239 -0.010576057 -0.0082748921 -0.0080470416 -0.015406236 -2603.6239 0 1431336 -2603.6239 -2603.6239 -0.0075006317 -0.025517494 0.018009089 -0.014993491 -2603.6239 0 Loop time of 2.13361 on 1 procs for 619 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 = -2603.59823417 -2603.62391764 -2603.62391764 Force two-norm initial, final = 9.77596 2.54681e-05 Force max component initial, final = 9.13832 1.70458e-05 Final line search alpha, max atom move = 1 1.70458e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 70.17 Neigh | 0.31398 | 0.31398 | 0.31398 | 0.0 | 14.72 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 5.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.2112 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 164 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 : 1431336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431336 -2603.618 -2603.618 -67.544767 -2781.3543 2372.6033 206.11672 -2603.618 0 1431400 -2603.6181 -2603.6181 7.3086954 11.051875 5.30499 5.5692211 -2603.6181 0 1431500 -2603.6181 -2603.6181 0.37740769 0.39808545 0.31129954 0.42283806 -2603.6181 0 1431600 -2603.6181 -2603.6181 -0.12091981 0.18134274 -0.046775378 -0.4973268 -2603.6181 0 1431700 -2603.6181 -2603.6181 -0.024257718 0.09439264 -0.12854322 -0.03862257 -2603.6181 0 1431800 -2603.6181 -2603.6181 4.9335247e-05 4.9919641e-05 -2.3990182e-05 0.00012207628 -2603.6181 0 1431900 -2603.6181 -2603.6181 -2.8986794e-07 1.4909932e-06 -5.2560138e-08 -2.3080369e-06 -2603.6181 0 1431939 -2603.6181 -2603.6181 -3.0853761e-08 -5.3401578e-08 1.983e-08 -5.8989704e-08 -2603.6181 0 Loop time of 1.10714 on 1 procs for 603 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 = -2603.61799808 -2603.61811586 -2603.61811586 Force two-norm initial, final = 2.4466 9.42194e-11 Force max component initial, final = 1.85801 3.94061e-11 Final line search alpha, max atom move = 1 3.94061e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9062 | 0.9062 | 0.9062 | 0.0 | 81.85 Neigh | 0.033087 | 0.033087 | 0.033087 | 0.0 | 2.99 Comm | 0.041259 | 0.041259 | 0.041259 | 0.0 | 3.73 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1257 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431939 -2602.9612 -2602.9612 4557.5629 -3877.2339 3612.2254 13937.697 -2602.9612 0 1432000 -2602.9854 -2602.9854 18.344296 -17.114019 -12.152001 84.298908 -2602.9854 0 1432100 -2602.9863 -2602.9863 -159.12504 -219.15273 -107.00944 -151.21294 -2602.9863 0 1432200 -2602.9863 -2602.9863 2.0286357 6.1835158 -10.605373 10.507764 -2602.9863 0 1432300 -2602.9863 -2602.9863 2.1360827 1.8857417 4.6365637 -0.11405734 -2602.9863 0 1432400 -2602.9863 -2602.9863 -0.35479339 0.50623918 -0.30789131 -1.262728 -2602.9863 0 1432500 -2602.9863 -2602.9863 -0.037403181 -0.12712665 0.013989748 0.00092735917 -2602.9863 0 1432600 -2602.9863 -2602.9863 -0.11217526 -0.26007793 -0.15429353 0.077845683 -2602.9863 0 1432673 -2602.9863 -2602.9863 -0.0023409924 0.0063362952 0.021515296 -0.034874569 -2602.9863 0 Loop time of 2.08793 on 1 procs for 734 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 = -2602.961226 -2602.98629626 -2602.98629626 Force two-norm initial, final = 10.5066 5.46781e-05 Force max component initial, final = 9.31067 2.32957e-05 Final line search alpha, max atom move = 1 2.32957e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5514 | 1.5514 | 1.5514 | 0.0 | 74.30 Neigh | 0.2431 | 0.2431 | 0.2431 | 0.0 | 11.64 Comm | 0.059381 | 0.059381 | 0.059381 | 0.0 | 2.84 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.016532 | 0.016532 | 0.016532 | 0.0 | 0.79 Other | | 0.2173 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 150 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 : 1432673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432673 -2601.8425 -2601.8425 8334.4982 -4049.3749 4376.9515 24675.918 -2601.8425 0 1432700 -2601.9093 -2601.9093 -1449.5672 -4008.1126 -660.13748 319.54856 -2601.9093 0 1432800 -2601.9159 -2601.9159 22.732921 40.443602 -40.161498 67.916658 -2601.9159 0 1432900 -2601.916 -2601.916 5.6717422 -112.68279 223.69194 -93.99393 -2601.916 0 1433000 -2601.916 -2601.916 -27.583705 -41.42545 -50.589953 9.2642882 -2601.916 0 1433100 -2601.916 -2601.916 -0.62546284 -8.1418819 -2.2453972 8.5108906 -2601.916 0 1433200 -2601.916 -2601.916 -0.41879202 -0.53295419 -0.67569295 -0.047728922 -2601.916 0 1433300 -2601.916 -2601.916 -0.2377002 -0.2440449 -0.4058097 -0.063246016 -2601.916 0 1433400 -2601.916 -2601.916 -0.14390391 -0.12041263 0.39364465 -0.70494375 -2601.916 0 1433500 -2601.916 -2601.916 -0.12613897 -0.0099500753 0.016306775 -0.3847736 -2601.916 0 1433600 -2601.916 -2601.916 -0.21500529 -0.16433386 -0.35856372 -0.1221183 -2601.916 0 1433700 -2601.916 -2601.916 -0.04200764 -0.11575774 -0.10569288 0.095427702 -2601.916 0 1433800 -2601.916 -2601.916 -0.014600071 -0.012516592 -0.014759652 -0.016523968 -2601.916 0 1433900 -2601.916 -2601.916 -9.6792395e-06 8.0281388e-07 -8.7359193e-06 -2.1104613e-05 -2601.916 0 1433983 -2601.916 -2601.916 2.5488729e-07 9.9895698e-08 7.0930558e-07 -4.4539405e-08 -2601.916 0 Loop time of 3.69295 on 1 procs for 1310 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 = -2601.84250254 -2601.91596985 -2601.91596985 Force two-norm initial, final = 17.9331 4.83249e-10 Force max component initial, final = 16.4866 4.73999e-10 Final line search alpha, max atom move = 1 4.73999e-10 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8289 | 2.8289 | 2.8289 | 0.0 | 76.60 Neigh | 0.30449 | 0.30449 | 0.30449 | 0.0 | 8.25 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 4.72 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.04 Other | | 0.3831 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 152 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 : 1433983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433983 -2600.5266 -2600.5266 10213.242 -4457.73 4724.0761 30373.381 -2600.5266 0 1434000 -2600.6182 -2600.6182 -907.9895 -852.71137 -862.25091 -1009.0062 -2600.6182 0 1434100 -2600.6331 -2600.6331 -324.51574 -549.0479 -164.42517 -260.07414 -2600.6331 0 1434200 -2600.6333 -2600.6333 -23.970677 -74.492741 -12.267021 14.84773 -2600.6333 0 1434300 -2600.6333 -2600.6333 5.4821457 3.0107456 9.7027818 3.7329097 -2600.6333 0 1434400 -2600.6333 -2600.6333 2.8307721 2.4528195 3.3570924 2.6824045 -2600.6333 0 1434500 -2600.6333 -2600.6333 -0.058378241 0.079212495 -0.079842343 -0.17450488 -2600.6333 0 1434600 -2600.6333 -2600.6333 0.012000839 0.19567426 0.054649872 -0.21432161 -2600.6333 0 1434700 -2600.6333 -2600.6333 0.070384009 0.11992162 0.018551567 0.072678845 -2600.6333 0 1434800 -2600.6333 -2600.6333 5.6436071e-06 -1.1007276e-05 4.4285169e-06 2.350958e-05 -2600.6333 0 1434900 -2600.6333 -2600.6333 2.2353149e-07 3.5445601e-07 2.5990753e-07 5.6230915e-08 -2600.6333 0 1434920 -2600.6333 -2600.6333 -6.3508455e-07 -5.7151827e-07 -4.0056986e-07 -9.3316551e-07 -2600.6333 0 Loop time of 1.74937 on 1 procs for 937 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 = -2600.52659732 -2600.63326966 -2600.63326966 Force two-norm initial, final = 21.9414 8.00873e-10 Force max component initial, final = 20.2991 6.23609e-10 Final line search alpha, max atom move = 1 6.23609e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2849 | 1.2849 | 1.2849 | 0.0 | 73.45 Neigh | 0.22425 | 0.22425 | 0.22425 | 0.0 | 12.82 Comm | 0.065454 | 0.065454 | 0.065454 | 0.0 | 3.74 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.06 Other | | 0.1734 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 172 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 : 1434920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434920 -2601.5303 -2601.5303 -6856.7848 -1414.2605 618.50249 -19774.596 -2601.5303 0 1435000 -2601.5821 -2601.5821 470.76312 292.77797 1541.1264 -421.61502 -2601.5821 0 1435100 -2601.5829 -2601.5829 -2.6504517 29.044081 -10.161562 -26.833874 -2601.5829 0 1435200 -2601.5829 -2601.5829 18.572374 -38.403587 -18.752986 112.8737 -2601.5829 0 1435300 -2601.5829 -2601.5829 2.3302933 3.5890201 3.162829 0.23903086 -2601.5829 0 1435400 -2601.5829 -2601.5829 0.25349732 -0.4413147 0.19619735 1.0056093 -2601.5829 0 1435488 -2601.5829 -2601.5829 0.096487905 0.048840675 -0.11891386 0.3595369 -2601.5829 0 Loop time of 1.5992 on 1 procs for 568 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 = -2601.53030162 -2601.58292063 -2601.58292063 Force two-norm initial, final = 14.026 0.00026915 Force max component initial, final = 13.2204 0.00024038 Final line search alpha, max atom move = 1 0.00024038 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 67.82 Neigh | 0.25543 | 0.25543 | 0.25543 | 0.0 | 15.97 Comm | 0.062268 | 0.062268 | 0.062268 | 0.0 | 3.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.04 Other | | 0.1962 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 174 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 : 1435488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435488 -2600.2232 -2600.2232 10117.393 -4775.1216 5283.1131 29844.187 -2600.2232 0 1435500 -2600.3062 -2600.3062 -202.88703 -2982.9313 1484.1329 890.1373 -2600.3062 0 1435600 -2600.3254 -2600.3254 -239.21666 91.850022 45.131496 -854.63149 -2600.3254 0 1435700 -2600.3256 -2600.3256 -23.857841 10.215956 -42.905243 -38.884236 -2600.3256 0 1435800 -2600.3256 -2600.3256 4.6745046 2.5102165 1.071053 10.442244 -2600.3256 0 1435900 -2600.3256 -2600.3256 0.11904746 0.24880755 -0.25166566 0.36000049 -2600.3256 0 1436000 -2600.3256 -2600.3256 0.9476356 0.40525118 1.6790004 0.7586552 -2600.3256 0 1436100 -2600.3256 -2600.3256 0.26385802 -0.80934911 1.2993928 0.30153034 -2600.3256 0 1436200 -2600.3256 -2600.3256 0.11865545 1.280053 0.3139644 -1.238051 -2600.3256 0 1436300 -2600.3256 -2600.3256 -0.0066823704 -0.010822933 -0.0047076737 -0.0045165046 -2600.3256 0 1436309 -2600.3256 -2600.3256 -0.0079590617 -0.060223381 0.019227858 0.017118338 -2600.3256 0 Loop time of 1.89786 on 1 procs for 821 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 = -2600.2232238 -2600.32561678 -2600.32561678 Force two-norm initial, final = 21.656 4.42656e-05 Force max component initial, final = 19.9471 4.02716e-05 Final line search alpha, max atom move = 1 4.02716e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 71.12 Neigh | 0.24741 | 0.24741 | 0.24741 | 0.0 | 13.04 Comm | 0.095302 | 0.095302 | 0.095302 | 0.0 | 5.02 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.05 Other | | 0.2043 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436309 -2599.0264 -2599.0264 9970.9984 -4187.7204 4685.0053 29415.71 -2599.0264 0 1436400 -2599.1219 -2599.1219 -121.9137 179.13572 -224.69392 -320.1829 -2599.1219 0 1436500 -2599.1224 -2599.1224 -21.726967 5.7515569 -68.157599 -2.77486 -2599.1224 0 1436600 -2599.1224 -2599.1224 -20.019826 -5.8987047 -23.751747 -30.409027 -2599.1224 0 1436700 -2599.1224 -2599.1224 4.3933952 3.6349346 1.8222671 7.7229841 -2599.1224 0 1436800 -2599.1224 -2599.1224 -11.575125 -16.452264 4.6485755 -22.921686 -2599.1224 0 1436900 -2599.1224 -2599.1224 -0.2460065 -0.0019306143 -0.53643015 -0.19965873 -2599.1224 0 1437000 -2599.1224 -2599.1224 -0.19258024 -0.35166568 -0.0088048366 -0.21727022 -2599.1224 0 1437068 -2599.1224 -2599.1224 -0.00018947671 9.6910184e-05 -0.00045456541 -0.0002107749 -2599.1224 0 Loop time of 2.3291 on 1 procs for 759 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 = -2599.02636922 -2599.12241888 -2599.12241888 Force two-norm initial, final = 21.1976 1.50704e-06 Force max component initial, final = 19.6677 3.13416e-07 Final line search alpha, max atom move = 1 3.13416e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 73.29 Neigh | 0.31293 | 0.31293 | 0.31293 | 0.0 | 13.44 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 4.71 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.04 Other | | 0.1982 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 218 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 : 1437068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437068 -2597.98 -2597.98 8699.8871 -3762.4364 3970.5531 25891.544 -2597.98 0 1437100 -2598.0513 -2598.0513 717.61978 672.33504 1105.3705 375.15381 -2598.0513 0 1437200 -2598.0556 -2598.0556 -142.0817 -192.03751 -419.64784 185.44026 -2598.0556 0 1437300 -2598.0557 -2598.0557 74.145816 106.51313 -19.252853 135.17717 -2598.0557 0 1437400 -2598.0557 -2598.0557 51.946434 52.482687 45.611218 57.745398 -2598.0557 0 1437500 -2598.0557 -2598.0557 1.3234093 -2.5293987 0.55521428 5.9444124 -2598.0557 0 1437600 -2598.0557 -2598.0557 -0.49654976 -0.086426842 -0.40804508 -0.99517736 -2598.0557 0 1437672 -2598.0557 -2598.0557 -0.62580737 0.16271677 -1.1300411 -0.91009782 -2598.0557 0 Loop time of 1.75353 on 1 procs for 604 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 = -2597.97996915 -2598.05573483 -2598.05573483 Force two-norm initial, final = 18.6643 0.00100122 Force max component initial, final = 17.3175 0.000756035 Final line search alpha, max atom move = 1 0.000756035 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 64.18 Neigh | 0.38994 | 0.38994 | 0.38994 | 0.0 | 22.24 Comm | 0.072813 | 0.072813 | 0.072813 | 0.0 | 4.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.04 Other | | 0.1645 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 216 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 : 1437672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437672 -2597.1168 -2597.1168 7318.8159 -2889.6112 3204.4041 21641.655 -2597.1168 0 1437700 -2597.1666 -2597.1666 358.59985 4.6827896 2292.7032 -1221.5864 -2597.1666 0 1437800 -2597.1698 -2597.1698 -57.172996 -85.014112 -12.316921 -74.187956 -2597.1698 0 1437900 -2597.1698 -2597.1698 -6.8872821 6.7212721 -11.3512 -16.031919 -2597.1698 0 1438000 -2597.1698 -2597.1698 5.5517261 10.089702 3.7075518 2.8579244 -2597.1698 0 1438100 -2597.1698 -2597.1698 -0.38271693 0.66343391 0.49727208 -2.3088568 -2597.1698 0 1438200 -2597.1698 -2597.1698 -0.25746591 0.44697909 -0.38376879 -0.83560804 -2597.1698 0 1438300 -2597.1698 -2597.1698 0.27979687 0.42164518 -0.028393641 0.44613907 -2597.1698 0 1438400 -2597.1698 -2597.1698 -0.021808291 -0.076916867 0.23680001 -0.22530801 -2597.1698 0 1438500 -2597.1698 -2597.1698 -0.00011689551 -7.5332509e-05 -0.00012293362 -0.00015242041 -2597.1698 0 1438600 -2597.1698 -2597.1698 3.2126329e-08 2.1242803e-08 1.3597393e-07 -6.0837747e-08 -2597.1698 0 1438614 -2597.1698 -2597.1698 -1.6323048e-07 -1.8351974e-07 -1.7896962e-07 -1.2720208e-07 -2597.1698 0 Loop time of 2.12173 on 1 procs for 942 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 = -2597.11683525 -2597.16983204 -2597.16983204 Force two-norm initial, final = 15.5569 2.05755e-10 Force max component initial, final = 14.4796 1.22826e-10 Final line search alpha, max atom move = 1 1.22826e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.668 | 1.668 | 1.668 | 0.0 | 78.61 Neigh | 0.13928 | 0.13928 | 0.13928 | 0.0 | 6.56 Comm | 0.075287 | 0.075287 | 0.075287 | 0.0 | 3.55 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.06 Other | | 0.2377 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 109 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 : 1438614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438614 -2596.453 -2596.453 5564.2139 -2373.7069 2378.6418 16687.707 -2596.453 0 1438700 -2596.4843 -2596.4843 -615.68448 -1465.3221 -97.895376 -283.83595 -2596.4843 0 1438800 -2596.4848 -2596.4848 -43.210846 -55.175145 -43.824707 -30.632686 -2596.4848 0 1438900 -2596.4848 -2596.4848 -4.1175829 2.7747487 -15.732976 0.60547816 -2596.4848 0 1439000 -2596.4848 -2596.4848 -0.092880305 -0.055472911 -0.093349604 -0.1298184 -2596.4848 0 1439100 -2596.4848 -2596.4848 0.0036662629 -0.0014179635 0.011923684 0.00049306829 -2596.4848 0 1439200 -2596.4848 -2596.4848 -0.00015144288 3.8088346e-05 -0.00016943047 -0.00032298651 -2596.4848 0 1439300 -2596.4848 -2596.4848 -5.320187e-08 -1.5461943e-05 -2.3152075e-05 3.8454412e-05 -2596.4848 0 1439324 -2596.4848 -2596.4848 1.6973528e-06 1.6716162e-06 1.6781894e-06 1.7422528e-06 -2596.4848 0 Loop time of 1.5865 on 1 procs for 710 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 = -2596.45297283 -2596.48479405 -2596.48479405 Force two-norm initial, final = 11.9961 2.57308e-09 Force max component initial, final = 11.1682 1.16598e-09 Final line search alpha, max atom move = 1 1.16598e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 69.57 Neigh | 0.20931 | 0.20931 | 0.20931 | 0.0 | 13.19 Comm | 0.083109 | 0.083109 | 0.083109 | 0.0 | 5.24 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.06 Other | | 0.1891 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 148 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 : 1439324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439324 -2595.9945 -2595.9945 3835.0866 -1765.9296 1652.8485 11618.341 -2595.9945 0 1439400 -2596.0099 -2596.0099 -234.78483 -177.56024 -129.79588 -396.99836 -2596.0099 0 1439500 -2596.0099 -2596.0099 -1.5068115 25.73091 -17.315649 -12.935695 -2596.0099 0 1439600 -2596.0099 -2596.0099 -11.432222 -2.0200382 7.7786688 -40.055295 -2596.0099 0 1439700 -2596.0099 -2596.0099 0.033454873 0.0017840943 0.012900433 0.085680093 -2596.0099 0 1439800 -2596.0099 -2596.0099 -0.19148594 -0.72315721 0.35526808 -0.20656871 -2596.0099 0 1439900 -2596.0099 -2596.0099 0.031860425 0.009560728 0.0441198 0.041900749 -2596.0099 0 1440000 -2596.0099 -2596.0099 -0.025402906 -0.0055634094 -0.055003388 -0.015641921 -2596.0099 0 1440100 -2596.0099 -2596.0099 -0.00010350298 0.00081477851 -0.0013505593 0.00022527188 -2596.0099 0 1440200 -2596.0099 -2596.0099 -3.8509765e-07 -8.023118e-07 6.0631798e-08 -4.1361293e-07 -2596.0099 0 1440300 -2596.0099 -2596.0099 -6.3690223e-08 1.9510676e-08 -1.1346867e-07 -9.711268e-08 -2596.0099 0 Loop time of 2.44586 on 1 procs for 976 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 = -2595.99451249 -2596.00994517 -2596.00994517 Force two-norm initial, final = 8.35325 1.26847e-10 Force max component initial, final = 7.77723 7.59655e-11 Final line search alpha, max atom move = 1 7.59655e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8946 | 1.8946 | 1.8946 | 0.0 | 77.46 Neigh | 0.1946 | 0.1946 | 0.1946 | 0.0 | 7.96 Comm | 0.10466 | 0.10466 | 0.10466 | 0.0 | 4.28 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.05 Other | | 0.2506 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 126 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 : 1440300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440300 -2595.7441 -2595.7441 2129.8328 -733.37858 852.31323 6270.5639 -2595.7441 0 1440400 -2595.7487 -2595.7487 13.61045 -13.46413 75.238088 -20.942607 -2595.7487 0 1440500 -2595.7488 -2595.7488 1.0802328 -8.7968621 8.1094634 3.928097 -2595.7488 0 1440600 -2595.7488 -2595.7488 1.9770047 2.7950155 1.5389093 1.5970892 -2595.7488 0 1440700 -2595.7488 -2595.7488 1.9625384 1.5151609 4.58965 -0.21719563 -2595.7488 0 1440800 -2595.7488 -2595.7488 0.011309768 0.0030169617 0.015848966 0.015063376 -2595.7488 0 1440858 -2595.7488 -2595.7488 0.0023727434 -0.0053936639 0.0039197203 0.0085921737 -2595.7488 0 Loop time of 1.13331 on 1 procs for 558 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 = -2595.74407743 -2595.74876359 -2595.74876359 Force two-norm initial, final = 4.49323 7.32406e-06 Force max component initial, final = 4.19811 5.75241e-06 Final line search alpha, max atom move = 1 5.75241e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83156 | 0.83156 | 0.83156 | 0.0 | 73.37 Neigh | 0.16197 | 0.16197 | 0.16197 | 0.0 | 14.29 Comm | 0.040806 | 0.040806 | 0.040806 | 0.0 | 3.60 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.06 Other | | 0.09821 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440858 -2595.7009 -2595.7009 358.3399 -254.60762 157.03465 1172.5927 -2595.7009 0 1440900 -2595.701 -2595.701 -32.393467 -42.669617 -28.809107 -25.701678 -2595.701 0 1441000 -2595.701 -2595.701 0.45525363 0.89262874 -0.34333058 0.81646273 -2595.701 0 1441100 -2595.701 -2595.701 -2.9228762 -3.4934588 -1.9660844 -3.3090854 -2595.701 0 1441200 -2595.701 -2595.701 -0.91558249 -0.74439024 -1.249248 -0.75310919 -2595.701 0 1441300 -2595.701 -2595.701 -0.00071544191 -8.1499265e-05 -0.0073945985 0.0053297721 -2595.701 0 1441400 -2595.701 -2595.701 -3.4476956e-05 -0.00010733507 -0.00017068091 0.00017458512 -2595.701 0 1441500 -2595.701 -2595.701 1.0580304e-05 1.7741003e-05 7.7702263e-06 6.2296842e-06 -2595.701 0 1441573 -2595.701 -2595.701 -4.7711809e-08 2.7681981e-10 -1.2196609e-07 -2.144616e-08 -2595.701 0 Loop time of 1.31879 on 1 procs for 715 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 = -2595.70088176 -2595.70104791 -2595.70104791 Force two-norm initial, final = 0.852121 1.32521e-10 Force max component initial, final = 0.785112 8.16638e-11 Final line search alpha, max atom move = 1 8.16638e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 80.05 Neigh | 0.057276 | 0.057276 | 0.057276 | 0.0 | 4.34 Comm | 0.043767 | 0.043767 | 0.043767 | 0.0 | 3.32 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.1611 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441573 -2595.8652 -2595.8652 -1341.6371 515.42894 -557.18447 -3983.1559 -2595.8652 0 1441600 -2595.8668 -2595.8668 -100.8364 -78.139103 -147.54553 -76.82457 -2595.8668 0 1441700 -2595.867 -2595.867 -187.74283 -407.97717 -28.954844 -126.29649 -2595.867 0 1441800 -2595.867 -2595.867 -3.2785878 -2.5030209 -5.1042052 -2.2285372 -2595.867 0 1441900 -2595.867 -2595.867 -0.078121697 -0.14060238 -0.037455024 -0.056307687 -2595.867 0 1442000 -2595.867 -2595.867 0.0076720609 0.011108826 -0.046507499 0.058414855 -2595.867 0 1442100 -2595.867 -2595.867 -0.00074272284 3.4594773e-05 -0.0054017371 0.0031389738 -2595.867 0 1442200 -2595.867 -2595.867 -6.4960376e-05 -2.0772084e-05 -8.6802854e-05 -8.7306191e-05 -2595.867 0 1442300 -2595.867 -2595.867 1.2065369e-06 1.0209346e-06 5.1560304e-07 2.083073e-06 -2595.867 0 1442334 -2595.867 -2595.867 4.6339477e-06 4.6428129e-06 2.7113954e-06 6.5476347e-06 -2595.867 0 Loop time of 1.3131 on 1 procs for 761 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 = -2595.86521577 -2595.86704202 -2595.86704202 Force two-norm initial, final = 2.84626 5.69948e-09 Force max component initial, final = 2.66697 4.38406e-09 Final line search alpha, max atom move = 1 4.38406e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 77.15 Neigh | 0.12087 | 0.12087 | 0.12087 | 0.0 | 9.21 Comm | 0.050027 | 0.050027 | 0.050027 | 0.0 | 3.81 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.06 Other | | 0.1281 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442334 -2596.2366 -2596.2366 -2799.6344 1452.4812 -1190.5007 -8660.8838 -2596.2366 0 1442400 -2596.2456 -2596.2456 -198.53988 -632.18094 -113.87948 150.44077 -2596.2456 0 1442500 -2596.2458 -2596.2458 -35.455448 -105.67384 -27.488135 26.795625 -2596.2458 0 1442600 -2596.2459 -2596.2459 13.677827 7.3080997 21.8427 11.882681 -2596.2459 0 1442700 -2596.2459 -2596.2459 0.53535151 0.83015037 0.37194259 0.40396157 -2596.2459 0 1442800 -2596.2459 -2596.2459 0.86694804 1.3137755 0.82529332 0.46177529 -2596.2459 0 1442852 -2596.2459 -2596.2459 0.7693385 0.27802202 0.65358137 1.3764121 -2596.2459 0 Loop time of 1.32748 on 1 procs for 518 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.23657555 -2596.2458509 -2596.2458509 Force two-norm initial, final = 6.23984 0.00105598 Force max component initial, final = 5.79868 0.000921551 Final line search alpha, max atom move = 1 0.000921551 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96043 | 0.96043 | 0.96043 | 0.0 | 72.35 Neigh | 0.17597 | 0.17597 | 0.17597 | 0.0 | 13.26 Comm | 0.059412 | 0.059412 | 0.059412 | 0.0 | 4.48 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.1309 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62691 ave 62691 max 62691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62691 Ave neighs/atom = 540.44 Neighbor list builds = 148 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 : 1442852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442852 -2596.8134 -2596.8134 -4438.8973 1860.8367 -1849.3886 -13328.14 -2596.8134 0 1442900 -2596.8349 -2596.8349 98.966814 -11.539972 127.96816 180.47226 -2596.8349 0 1443000 -2596.8358 -2596.8358 26.689153 26.554204 34.251924 19.261332 -2596.8358 0 1443100 -2596.8358 -2596.8358 0.65692324 -5.9437493 -3.125021 11.03954 -2596.8358 0 1443200 -2596.8358 -2596.8358 0.81061612 -0.19176626 3.8271337 -1.2035191 -2596.8358 0 1443300 -2596.8358 -2596.8358 0.089213723 0.42142449 0.36056679 -0.51435011 -2596.8358 0 1443303 -2596.8358 -2596.8358 -0.076069347 0.22456157 -0.30714793 -0.14562167 -2596.8358 0 Loop time of 1.20402 on 1 procs for 451 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 = -2596.81344838 -2596.83579098 -2596.83579098 Force two-norm initial, final = 9.56769 0.000340631 Force max component initial, final = 8.92247 0.000205584 Final line search alpha, max atom move = 1 0.000205584 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80769 | 0.80769 | 0.80769 | 0.0 | 67.08 Neigh | 0.24087 | 0.24087 | 0.24087 | 0.0 | 20.01 Comm | 0.045573 | 0.045573 | 0.045573 | 0.0 | 3.79 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.05 Other | | 0.1091 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 140 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 : 1443303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443303 -2597.5924 -2597.5924 -5855.9223 2392.6182 -2433.0785 -17527.307 -2597.5924 0 1443400 -2597.6316 -2597.6316 1447.2608 744.16627 824.98906 2772.627 -2597.6316 0 1443500 -2597.6321 -2597.6321 -51.835908 -21.190153 -80.167945 -54.149625 -2597.6321 0 1443600 -2597.6321 -2597.6321 -16.837438 -9.5190642 -13.634001 -27.35925 -2597.6321 0 1443700 -2597.6321 -2597.6321 -0.17503405 0.76723807 0.096370356 -1.3887106 -2597.6321 0 1443800 -2597.6321 -2597.6321 0.34520529 -0.46509936 0.66424007 0.83647518 -2597.6321 0 1443900 -2597.6321 -2597.6321 -0.1125867 0.48684756 -0.87126022 0.046652566 -2597.6321 0 1444000 -2597.6321 -2597.6321 -2.6092113e-05 0.06237804 0.00062261649 -0.063078933 -2597.6321 0 1444100 -2597.6321 -2597.6321 0.0011865455 0.002671097 0.0023969957 -0.0015084562 -2597.6321 0 1444120 -2597.6321 -2597.6321 4.1088639e-05 -9.1315399e-05 -0.0002474487 0.00046203002 -2597.6321 0 Loop time of 1.76412 on 1 procs for 817 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 = -2597.59235339 -2597.63212944 -2597.63212944 Force two-norm initial, final = 12.5878 5.93352e-07 Force max component initial, final = 11.7314 3.09251e-07 Final line search alpha, max atom move = 1 3.09251e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3228 | 1.3228 | 1.3228 | 0.0 | 74.98 Neigh | 0.1517 | 0.1517 | 0.1517 | 0.0 | 8.60 Comm | 0.091028 | 0.091028 | 0.091028 | 0.0 | 5.16 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1974 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62676 ave 62676 max 62676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62676 Ave neighs/atom = 540.31 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444120 -2598.561 -2598.561 -7142.0119 2978.4928 -3051.4262 -21353.102 -2598.561 0 1444200 -2598.6202 -2598.6202 442.98538 1472.7629 -431.74618 287.9394 -2598.6202 0 1444300 -2598.621 -2598.621 -22.510918 -9.1603431 -36.465287 -21.907123 -2598.621 0 1444400 -2598.621 -2598.621 -4.8972773 -0.025019845 -10.295691 -4.371121 -2598.621 0 1444500 -2598.621 -2598.621 -2.9711168 -11.854472 -0.63592632 3.5770484 -2598.621 0 1444600 -2598.621 -2598.621 -1.199001 -1.982698 -2.6406075 1.0263024 -2598.621 0 1444700 -2598.621 -2598.621 -0.76702838 -0.77305901 0.7967315 -2.3247576 -2598.621 0 1444800 -2598.621 -2598.621 -0.10461163 -0.38299038 0.11941078 -0.050255289 -2598.621 0 1444900 -2598.621 -2598.621 -0.00035827537 0.0030044837 -0.0027224476 -0.0013568623 -2598.621 0 1445000 -2598.621 -2598.621 1.0233728e-06 -4.3023237e-06 1.794753e-06 5.577689e-06 -2598.621 0 1445062 -2598.621 -2598.621 4.6666692e-07 1.0301787e-06 3.3128578e-07 3.8536286e-08 -2598.621 0 Loop time of 3.00659 on 1 procs for 942 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 = -2598.56096192 -2598.6209613 -2598.6209613 Force two-norm initial, final = 15.3498 7.3237e-10 Force max component initial, final = 14.2885 6.891e-10 Final line search alpha, max atom move = 1 6.891e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2074 | 2.2074 | 2.2074 | 0.0 | 73.42 Neigh | 0.35061 | 0.35061 | 0.35061 | 0.0 | 11.66 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 4.23 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.04 Other | | 0.3198 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62724 ave 62724 max 62724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62724 Ave neighs/atom = 540.724 Neighbor list builds = 182 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 : 1445062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445062 -2599.6908 -2599.6908 -8155.4746 3566.1115 -3727.4286 -24305.107 -2599.6908 0 1445100 -2599.7637 -2599.7637 -416.85407 -178.43371 222.48423 -1294.6127 -2599.7637 0 1445200 -2599.7699 -2599.7699 142.1726 170.35941 33.214303 222.94408 -2599.7699 0 1445300 -2599.7701 -2599.7701 3.5400103 -40.633627 74.365262 -23.111605 -2599.7701 0 1445400 -2599.7701 -2599.7701 -11.263257 -19.76562 -1.9385652 -12.085586 -2599.7701 0 1445500 -2599.7701 -2599.7701 4.187213 7.0292558 3.4338693 2.0985141 -2599.7701 0 1445600 -2599.7701 -2599.7701 1.1254208 3.4454835 0.90594502 -0.97516616 -2599.7701 0 1445700 -2599.7701 -2599.7701 0.06279856 0.011102194 0.096917053 0.080376432 -2599.7701 0 1445800 -2599.7701 -2599.7701 0.0023690845 0.0030548811 0.0022111149 0.0018412575 -2599.7701 0 1445900 -2599.7701 -2599.7701 -4.4566282e-07 -4.2208018e-06 6.4622209e-08 2.8191912e-06 -2599.7701 0 1445922 -2599.7701 -2599.7701 -2.9215064e-06 -7.4681506e-06 -2.7504324e-06 1.4540639e-06 -2599.7701 0 Loop time of 3.26482 on 1 procs for 860 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 = -2599.69080334 -2599.77012768 -2599.77012768 Force two-norm initial, final = 17.518 5.63016e-09 Force max component initial, final = 16.259 4.99372e-09 Final line search alpha, max atom move = 1 4.99372e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.341 | 2.341 | 2.341 | 0.0 | 71.70 Neigh | 0.53421 | 0.53421 | 0.53421 | 0.0 | 16.36 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 3.08 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.03 Other | | 0.2876 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62708 ave 62708 max 62708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62708 Ave neighs/atom = 540.586 Neighbor list builds = 212 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 : 1445922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445922 -2600.9264 -2600.9264 -8967.977 3768.1994 -4357.7842 -26314.346 -2600.9264 0 1446000 -2601.0174 -2601.0174 26.643037 93.85625 244.49107 -258.41821 -2601.0174 0 1446100 -2601.0189 -2601.0189 -60.603599 -69.469311 -60.514336 -51.827149 -2601.0189 0 1446200 -2601.0189 -2601.0189 -7.2657579 -13.558933 -5.1922246 -3.0461159 -2601.0189 0 1446300 -2601.0189 -2601.0189 0.75395589 0.96456587 0.55696452 0.74033729 -2601.0189 0 1446400 -2601.0189 -2601.0189 0.057687484 0.044381063 0.275374 -0.14669261 -2601.0189 0 1446500 -2601.0189 -2601.0189 -0.20321545 -0.29392369 0.25656065 -0.57228331 -2601.0189 0 1446600 -2601.0189 -2601.0189 -0.33762547 -0.29718806 -0.24472859 -0.47095976 -2601.0189 0 1446700 -2601.0189 -2601.0189 -0.0017039752 -0.012059089 -0.0035338864 0.010481049 -2601.0189 0 1446800 -2601.0189 -2601.0189 -0.00044498491 -0.0010957791 -0.00016704953 -7.2126107e-05 -2601.0189 0 1446900 -2601.0189 -2601.0189 -5.5466732e-07 -8.7956275e-07 4.0147175e-06 -4.7991568e-06 -2601.0189 0 1446993 -2601.0189 -2601.0189 4.3149008e-08 3.9125948e-08 9.3773107e-08 -3.4520293e-09 -2601.0189 0 Loop time of 3.48831 on 1 procs for 1071 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 = -2600.92637909 -2601.01893858 -2601.01893858 Force two-norm initial, final = 18.9716 1.0495e-10 Force max component initial, final = 17.5972 6.26905e-11 Final line search alpha, max atom move = 1 6.26905e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6147 | 2.6147 | 2.6147 | 0.0 | 74.96 Neigh | 0.47512 | 0.47512 | 0.47512 | 0.0 | 13.62 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 2.89 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.03 Other | | 0.2962 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62764 ave 62764 max 62764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62764 Ave neighs/atom = 541.069 Neighbor list builds = 180 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 : 1446993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446993 -2602.1646 -2602.1646 -8563.4896 4233.1208 -4671.1294 -25252.46 -2602.1646 0 1447000 -2602.2252 -2602.2252 1402.0843 1429.1605 1593.8291 1183.2634 -2602.2252 0 1447100 -2602.2531 -2602.2531 52.18954 31.907705 71.489776 53.171138 -2602.2531 0 1447200 -2602.2532 -2602.2532 43.074682 -65.810355 -47.690797 242.7252 -2602.2532 0 1447300 -2602.2532 -2602.2532 -2.3283838 3.3708672 -13.395407 3.0393882 -2602.2532 0 1447400 -2602.2532 -2602.2532 0.25665492 0.25714971 0.38434545 0.12846959 -2602.2532 0 1447500 -2602.2532 -2602.2532 -0.051542672 -0.21927362 0.37801441 -0.31336881 -2602.2532 0 1447600 -2602.2532 -2602.2532 -0.032230988 -0.0055429312 -0.046097509 -0.045052523 -2602.2532 0 1447700 -2602.2532 -2602.2532 0.0042415522 0.0073840557 0.0044340971 0.00090650385 -2602.2532 0 1447796 -2602.2532 -2602.2532 5.0613132e-07 6.1548026e-07 1.1687542e-07 7.8603828e-07 -2602.2532 0 Loop time of 2.11627 on 1 procs for 803 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 = -2602.16456438 -2602.25322904 -2602.25322904 Force two-norm initial, final = 18.3596 7.26884e-10 Force max component initial, final = 16.8809 5.25491e-10 Final line search alpha, max atom move = 1 5.25491e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4793 | 1.4793 | 1.4793 | 0.0 | 69.90 Neigh | 0.37145 | 0.37145 | 0.37145 | 0.0 | 17.55 Comm | 0.073678 | 0.073678 | 0.073678 | 0.0 | 3.48 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.04 Other | | 0.1908 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 195 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 : 1447796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447796 -2603.2344 -2603.2344 -7398.8542 4265.7856 -4786.2409 -21676.107 -2603.2344 0 1447800 -2603.2721 -2603.2721 3495.5976 7698.5207 15615.573 -12827.3 -2603.2721 0 1447900 -2603.2985 -2603.2985 -263.96705 -330.31656 -414.47444 -47.110158 -2603.2985 0 1448000 -2603.2989 -2603.2989 83.320515 85.350636 97.974873 66.636036 -2603.2989 0 1448100 -2603.2989 -2603.2989 1.6979292 1.61887 3.5634129 -0.088495333 -2603.2989 0 1448200 -2603.2989 -2603.2989 5.6063928 1.7122358 -0.30138728 15.40833 -2603.2989 0 1448300 -2603.2989 -2603.2989 0.36088693 -0.076263718 0.22645489 0.93246961 -2603.2989 0 1448400 -2603.2989 -2603.2989 0.0088122352 0.080317756 -0.078940385 0.025059334 -2603.2989 0 1448500 -2603.2989 -2603.2989 0.010865481 -0.10686327 0.15999055 -0.020530835 -2603.2989 0 1448600 -2603.2989 -2603.2989 0.00038669936 0.0028292837 -0.0083921627 0.0067229771 -2603.2989 0 1448700 -2603.2989 -2603.2989 -3.6144688e-06 -3.7530655e-06 -3.9979814e-06 -3.0923596e-06 -2603.2989 0 1448783 -2603.2989 -2603.2989 3.1204635e-07 1.128259e-06 -2.9982039e-07 1.0770043e-07 -2603.2989 0 Loop time of 2.51493 on 1 procs for 987 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 = -2603.23444954 -2603.29892131 -2603.29892131 Force two-norm initial, final = 15.9161 7.89937e-10 Force max component initial, final = 14.4853 7.53627e-10 Final line search alpha, max atom move = 1 7.53627e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9251 | 1.9251 | 1.9251 | 0.0 | 76.55 Neigh | 0.24683 | 0.24683 | 0.24683 | 0.0 | 9.81 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 4.28 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.04 Other | | 0.2339 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 161 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 : 1448783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448783 -2603.9088 -2603.9088 -4426.401 4333.366 -4393.6759 -13218.893 -2603.9088 0 1448800 -2603.93 -2603.93 -378.15284 -449.27133 -440.36134 -244.82586 -2603.93 0 1448900 -2603.9332 -2603.9332 -589.98594 -620.77936 -868.59727 -280.58119 -2603.9332 0 1449000 -2603.9333 -2603.9333 5.4239924 8.5180536 -5.8635752 13.617499 -2603.9333 0 1449100 -2603.9333 -2603.9333 -23.004812 -27.409965 -9.3924843 -32.211987 -2603.9333 0 1449200 -2603.9333 -2603.9333 -4.9107787 9.3823641 3.9644355 -28.079136 -2603.9333 0 1449300 -2603.9333 -2603.9333 0.0088711898 0.050414162 -0.02599059 0.0021899976 -2603.9333 0 1449400 -2603.9333 -2603.9333 0.0010233893 0.0027642675 -0.00020415021 0.00051005071 -2603.9333 0 1449491 -2603.9333 -2603.9333 -7.0747183e-06 -4.6058498e-06 -3.0085618e-06 -1.3609743e-05 -2603.9333 0 Loop time of 2.23021 on 1 procs for 708 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 = -2603.90882922 -2603.93327567 -2603.93327567 Force two-norm initial, final = 10.2354 1.49317e-08 Force max component initial, final = 8.83116 9.09274e-09 Final line search alpha, max atom move = 1 9.09274e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4946 | 1.4946 | 1.4946 | 0.0 | 67.02 Neigh | 0.41912 | 0.41912 | 0.41912 | 0.0 | 18.79 Comm | 0.083402 | 0.083402 | 0.083402 | 0.0 | 3.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.03 Other | | 0.2322 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 166 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 : 1449491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449491 -2603.9548 -2603.9548 -144.68143 3908 -3603.226 -738.81826 -2603.9548 0 1449500 -2603.9551 -2603.9551 47.720255 -27.452953 67.092913 103.52081 -2603.9551 0 1449600 -2603.9551 -2603.9551 -1.1999354 1.540816 -3.4641572 -1.6764649 -2603.9551 0 1449700 -2603.9551 -2603.9551 -0.42822426 -0.33643963 -0.48689951 -0.46133365 -2603.9551 0 1449800 -2603.9551 -2603.9551 -0.29532753 -0.1389053 -0.53690612 -0.21017117 -2603.9551 0 1449900 -2603.9551 -2603.9551 -0.13400864 -0.10272257 -0.17210006 -0.1272033 -2603.9551 0 1449957 -2603.9551 -2603.9551 0.00082440916 0.012895618 -0.0043196757 -0.0061027149 -2603.9551 0 Loop time of 1.41153 on 1 procs for 466 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 = -2603.95482583 -2603.95513925 -2603.95513925 Force two-norm initial, final = 3.58888 1.00198e-05 Force max component initial, final = 2.6104 8.6129e-06 Final line search alpha, max atom move = 1 8.6129e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 78.02 Neigh | 0.071414 | 0.071414 | 0.071414 | 0.0 | 5.06 Comm | 0.044973 | 0.044973 | 0.044973 | 0.0 | 3.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.04 Other | | 0.1933 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449957 -2603.2704 -2603.2704 5119.5565 3208.608 -2265.7217 14415.783 -2603.2704 0 1450000 -2603.295 -2603.295 458.02516 502.54594 16.401799 855.12775 -2603.295 0 1450100 -2603.2961 -2603.2961 -93.345156 -5.4968156 -159.7261 -114.81256 -2603.2961 0 1450200 -2603.2962 -2603.2962 -3.175672 -7.4579328 -3.9666753 1.8975921 -2603.2962 0 1450300 -2603.2962 -2603.2962 0.08512265 0.30499151 -0.89548677 0.84586321 -2603.2962 0 1450400 -2603.2962 -2603.2962 0.01797273 0.00012772519 0.0073641939 0.046426271 -2603.2962 0 1450500 -2603.2962 -2603.2962 0.015240685 0.010973716 0.0060163064 0.028732032 -2603.2962 0 1450600 -2603.2962 -2603.2962 0.003338516 0.0047219882 -4.9180535e-05 0.0053427402 -2603.2962 0 1450700 -2603.2962 -2603.2962 -0.00052197195 -0.00037226057 -0.0004400588 -0.00075359647 -2603.2962 0 1450741 -2603.2962 -2603.2962 -1.1056198e-07 -1.2963568e-07 -1.8912917e-07 -1.2921087e-08 -2603.2962 0 Loop time of 1.61954 on 1 procs for 784 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 = -2603.27036549 -2603.29616347 -2603.29616347 Force two-norm initial, final = 10.5422 1.85084e-10 Force max component initial, final = 9.62916 1.26359e-10 Final line search alpha, max atom move = 1 1.26359e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2278 | 1.2278 | 1.2278 | 0.0 | 75.81 Neigh | 0.14674 | 0.14674 | 0.14674 | 0.0 | 9.06 Comm | 0.085831 | 0.085831 | 0.085831 | 0.0 | 5.30 Output | 0.015845 | 0.015845 | 0.015845 | 0.0 | 0.98 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.1425 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450741 -2601.972 -2601.972 9813.1944 1979.6508 -723.49591 28183.428 -2601.972 0 1450800 -2602.0637 -2602.0637 624.91755 886.02839 878.03962 110.68463 -2602.0637 0 1450900 -2602.0662 -2602.0662 -17.070087 -20.675688 -18.081571 -12.453003 -2602.0662 0 1451000 -2602.0662 -2602.0662 17.689641 70.762895 -5.9686903 -11.725283 -2602.0662 0 1451100 -2602.0662 -2602.0662 -0.39342541 -0.02804158 -0.65534707 -0.49688758 -2602.0662 0 1451200 -2602.0662 -2602.0662 0.017761588 -0.017411331 0.061303268 0.0093928293 -2602.0662 0 1451300 -2602.0662 -2602.0662 0.00023150162 0.00096998051 0.00019899989 -0.00047447555 -2602.0662 0 1451400 -2602.0662 -2602.0662 1.6262628e-05 2.1525919e-05 -4.257405e-06 3.151937e-05 -2602.0662 0 1451500 -2602.0662 -2602.0662 6.1583298e-08 1.0359937e-06 5.9533463e-07 -1.4465784e-06 -2602.0662 0 1451550 -2602.0662 -2602.0662 -9.2996227e-10 -1.0176996e-07 7.2469394e-08 2.6510681e-08 -2602.0662 0 Loop time of 2.15867 on 1 procs for 809 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 = -2601.97197047 -2602.06622117 -2602.06622117 Force two-norm initial, final = 20.0214 1.08909e-10 Force max component initial, final = 18.8286 6.80173e-11 Final line search alpha, max atom move = 1 6.80173e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4872 | 1.4872 | 1.4872 | 0.0 | 68.89 Neigh | 0.3548 | 0.3548 | 0.3548 | 0.0 | 16.44 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 5.02 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.04 Other | | 0.2073 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 162 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 : 1451550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451550 -2600.3269 -2600.3269 12937.803 377.25135 448.23686 37987.921 -2600.3269 0 1451600 -2600.4829 -2600.4829 1512.802 3584.687 2114.0168 -1160.2977 -2600.4829 0 1451700 -2600.4891 -2600.4891 -44.632239 -47.538343 -152.63152 66.273145 -2600.4891 0 1451800 -2600.4892 -2600.4892 -22.209311 -102.51053 17.145207 18.737392 -2600.4892 0 1451900 -2600.4892 -2600.4892 -0.36384376 0.39531546 6.1822991 -7.6691458 -2600.4892 0 1452000 -2600.4892 -2600.4892 0.67821892 0.96847188 -0.94208597 2.0082709 -2600.4892 0 1452100 -2600.4892 -2600.4892 -2.7024667 -2.9520687 1.4141179 -6.5694493 -2600.4892 0 1452200 -2600.4892 -2600.4892 -0.0098643921 0.026426748 -0.070853047 0.014833122 -2600.4892 0 1452300 -2600.4892 -2600.4892 0.043282207 0.041710305 0.039913541 0.048222777 -2600.4892 0 1452375 -2600.4892 -2600.4892 4.9654367e-05 5.8273377e-05 7.897366e-05 1.1716065e-05 -2600.4892 0 Loop time of 2.05432 on 1 procs for 825 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 = -2600.32685325 -2600.48920035 -2600.48920035 Force two-norm initial, final = 26.8886 7.6877e-08 Force max component initial, final = 25.3871 5.27991e-08 Final line search alpha, max atom move = 1 5.27991e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 71.86 Neigh | 0.34186 | 0.34186 | 0.34186 | 0.0 | 16.64 Comm | 0.068864 | 0.068864 | 0.068864 | 0.0 | 3.35 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.05 Other | | 0.1661 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 228 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 : 1452375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452375 -2598.5933 -2598.5933 14133.379 -916.839 1114.1387 42202.836 -2598.5933 0 1452400 -2598.7697 -2598.7697 752.46122 190.98635 1330.7288 735.66847 -2598.7697 0 1452500 -2598.7872 -2598.7872 -189.49279 24.971905 -644.52973 51.07945 -2598.7872 0 1452600 -2598.7881 -2598.7881 -44.294608 -28.529434 -84.226874 -20.127517 -2598.7881 0 1452700 -2598.7881 -2598.7881 5.5348677 20.380011 8.3602788 -12.135687 -2598.7881 0 1452800 -2598.7881 -2598.7881 -0.10768503 0.81399391 2.878322 -4.015371 -2598.7881 0 1452900 -2598.7881 -2598.7881 0.26480476 0.45153275 0.32560599 0.017275543 -2598.7881 0 1452914 -2598.7881 -2598.7881 0.92863853 1.2712562 0.60860346 0.9060559 -2598.7881 0 Loop time of 1.22579 on 1 procs for 539 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 = -2598.59328012 -2598.78813129 -2598.78813129 Force two-norm initial, final = 29.8729 0.00112212 Force max component initial, final = 28.2165 0.000850478 Final line search alpha, max atom move = 1 0.000850478 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84599 | 0.84599 | 0.84599 | 0.0 | 69.02 Neigh | 0.21482 | 0.21482 | 0.21482 | 0.0 | 17.53 Comm | 0.050631 | 0.050631 | 0.050631 | 0.0 | 4.13 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.1136 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 164 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 : 1452914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452914 -2596.9308 -2596.9308 14060.683 -1689.9787 1431.2044 42440.825 -2596.9308 0 1453000 -2597.1228 -2597.1228 103.87211 -105.60608 241.34032 175.88208 -2597.1228 0 1453100 -2597.1235 -2597.1235 113.87114 176.93362 105.02045 59.659334 -2597.1235 0 1453200 -2597.1236 -2597.1236 -5.8145687 -2.4360792 -9.9153099 -5.092317 -2597.1236 0 1453300 -2597.1236 -2597.1236 1.1970496 2.2965653 2.3071954 -1.0126119 -2597.1236 0 1453400 -2597.1236 -2597.1236 -0.36476589 -1.1621039 -0.046897859 0.11470404 -2597.1236 0 1453500 -2597.1236 -2597.1236 0.023138797 0.10730415 0.011448358 -0.04933612 -2597.1236 0 1453568 -2597.1236 -2597.1236 -0.092580586 -0.14540807 -0.024943798 -0.10738989 -2597.1236 0 Loop time of 2.1717 on 1 procs for 654 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 = -2596.93078812 -2597.12357373 -2597.12357373 Force two-norm initial, final = 30.0298 0.00012502 Force max component initial, final = 28.3895 9.73264e-05 Final line search alpha, max atom move = 1 9.73264e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 67.13 Neigh | 0.37882 | 0.37882 | 0.37882 | 0.0 | 17.44 Comm | 0.085064 | 0.085064 | 0.085064 | 0.0 | 3.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.03 Other | | 0.249 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 195 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 : 1453568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453568 -2595.4248 -2595.4248 13043.188 -2207.7827 1546.3927 39790.954 -2595.4248 0 1453600 -2595.5832 -2595.5832 851.7383 1889.4288 -993.31947 1659.1056 -2595.5832 0 1453700 -2595.5926 -2595.5926 -208.84755 -135.97612 -280.60997 -209.95656 -2595.5926 0 1453800 -2595.5932 -2595.5932 5.8488757 -14.936194 -1.6161442 34.098965 -2595.5932 0 1453900 -2595.5932 -2595.5932 20.343967 15.971183 25.858049 19.202669 -2595.5932 0 1454000 -2595.5932 -2595.5932 -2.0232286 -1.2993698 1.1702713 -5.9405872 -2595.5932 0 1454100 -2595.5932 -2595.5932 -0.66997635 -2.974725 2.2056595 -1.2408635 -2595.5932 0 1454200 -2595.5932 -2595.5932 -0.059812124 0.25444045 -0.19691953 -0.23695729 -2595.5932 0 1454252 -2595.5932 -2595.5932 -0.0020190802 -0.0082217755 0.015688539 -0.013524004 -2595.5932 0 Loop time of 1.62828 on 1 procs for 684 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 = -2595.42477085 -2595.59323281 -2595.59323281 Force two-norm initial, final = 28.152 1.95584e-05 Force max component initial, final = 26.6304 1.05042e-05 Final line search alpha, max atom move = 1 1.05042e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 66.98 Neigh | 0.25109 | 0.25109 | 0.25109 | 0.0 | 15.42 Comm | 0.052683 | 0.052683 | 0.052683 | 0.0 | 3.24 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.04 Other | | 0.233 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 183 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 : 1454252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454252 -2594.1163 -2594.1163 11558.146 -2402.3704 1366.0659 35710.743 -2594.1163 0 1454300 -2594.2451 -2594.2451 1676.3394 2607.4628 2134.7549 286.80055 -2594.2451 0 1454400 -2594.2505 -2594.2505 -48.790754 34.657907 -74.073141 -106.95703 -2594.2505 0 1454500 -2594.2505 -2594.2505 -5.8527306 -10.453173 -9.7095929 2.6045745 -2594.2505 0 1454600 -2594.2505 -2594.2505 6.7761355 1.4851778 -8.4801996 27.323428 -2594.2505 0 1454700 -2594.2505 -2594.2505 1.8696727 -0.1177137 0.45016873 5.2765629 -2594.2505 0 1454800 -2594.2505 -2594.2505 -0.24765761 -0.13994166 0.050488307 -0.65351948 -2594.2505 0 1454900 -2594.2505 -2594.2505 -0.12116275 -0.018072167 -0.056168495 -0.28924759 -2594.2505 0 1455000 -2594.2505 -2594.2505 0.0025516907 0.016234032 0.0080076032 -0.016586563 -2594.2505 0 1455100 -2594.2505 -2594.2505 -6.4905746e-06 4.3054852e-05 -6.2594854e-05 6.8278535e-08 -2594.2505 0 1455103 -2594.2505 -2594.2505 8.025896e-08 -3.151995e-05 -2.291494e-05 5.4675667e-05 -2594.2505 0 Loop time of 2.69424 on 1 procs for 851 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 = -2594.11634688 -2594.25051669 -2594.25051669 Force two-norm initial, final = 25.2443 4.50752e-08 Force max component initial, final = 23.9114 3.66093e-08 Final line search alpha, max atom move = 1 3.66093e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0083 | 2.0083 | 2.0083 | 0.0 | 74.54 Neigh | 0.29467 | 0.29467 | 0.29467 | 0.0 | 10.94 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 3.96 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 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: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 172 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 : 1455103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455103 -2593.0154 -2593.0154 9614.8348 -2555.7273 1211.4369 30188.795 -2593.0154 0 1455200 -2593.1125 -2593.1125 -198.4157 -302.28995 173.3573 -466.31445 -2593.1125 0 1455300 -2593.1133 -2593.1133 19.760071 18.839653 20.787184 19.653377 -2593.1133 0 1455400 -2593.1133 -2593.1133 8.3337645 6.6936412 9.7931849 8.5144675 -2593.1133 0 1455500 -2593.1133 -2593.1133 -2.5102404 -5.8445905 0.34416049 -2.0302913 -2593.1133 0 1455600 -2593.1133 -2593.1133 0.01151591 -0.049885527 0.36605158 -0.28161832 -2593.1133 0 1455700 -2593.1133 -2593.1133 0.047446248 0.072085453 0.014200972 0.056052319 -2593.1133 0 1455800 -2593.1133 -2593.1133 -0.0051339244 -0.011862532 0.0073769514 -0.010916193 -2593.1133 0 1455900 -2593.1133 -2593.1133 9.6741293e-07 7.1169753e-06 7.1135036e-06 -1.132824e-05 -2593.1133 0 1456000 -2593.1133 -2593.1133 -1.3472275e-07 -8.9624569e-07 -2.9177709e-08 5.2125514e-07 -2593.1133 0 1456024 -2593.1133 -2593.1133 -3.0522098e-08 -1.0412736e-07 6.9799621e-08 -5.7238555e-08 -2593.1133 0 Loop time of 2.65623 on 1 procs for 921 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 = -2593.01541195 -2593.11329517 -2593.11329517 Force two-norm initial, final = 21.3762 1.60883e-10 Force max component initial, final = 20.2231 6.97843e-11 Final line search alpha, max atom move = 1 6.97843e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9287 | 1.9287 | 1.9287 | 0.0 | 72.61 Neigh | 0.36206 | 0.36206 | 0.36206 | 0.0 | 13.63 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 3.97 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.04 Other | | 0.2587 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 180 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 : 1456024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456024 -2592.1182 -2592.1182 7846.7895 -2299.2426 1073.7648 24765.846 -2592.1182 0 1456100 -2592.1838 -2592.1838 395.9609 -51.266673 432.5266 806.62278 -2592.1838 0 1456200 -2592.1847 -2592.1847 3.7052229 10.774166 -0.11896157 0.46046431 -2592.1847 0 1456300 -2592.1847 -2592.1847 4.277118 -9.4492093 51.34814 -29.067577 -2592.1847 0 1456400 -2592.1847 -2592.1847 9.0605597 7.1871201 8.6414922 11.353067 -2592.1847 0 1456500 -2592.1847 -2592.1847 0.18539571 0.5876452 -0.25926034 0.22780228 -2592.1847 0 1456600 -2592.1847 -2592.1847 0.000870708 -0.0015524407 0.0024397609 0.0017248038 -2592.1847 0 1456700 -2592.1847 -2592.1847 6.1552525e-05 8.502487e-05 6.0696537e-05 3.8936168e-05 -2592.1847 0 1456800 -2592.1847 -2592.1847 -1.7774572e-07 -5.5203204e-07 3.4365211e-07 -3.2485723e-07 -2592.1847 0 1456840 -2592.1847 -2592.1847 2.0861761e-07 -6.5311777e-07 8.4458337e-07 4.3438721e-07 -2592.1847 0 Loop time of 1.92169 on 1 procs for 816 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 = -2592.11821847 -2592.18471059 -2592.18471059 Force two-norm initial, final = 17.5417 8.08262e-10 Force max component initial, final = 16.5968 5.6616e-10 Final line search alpha, max atom move = 1 5.6616e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 67.26 Neigh | 0.31089 | 0.31089 | 0.31089 | 0.0 | 16.18 Comm | 0.086085 | 0.086085 | 0.086085 | 0.0 | 4.48 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.05 Other | | 0.231 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 218 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 : 1456840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456840 -2591.42 -2591.42 6166.0338 -1738.9431 806.18546 19430.859 -2591.42 0 1456900 -2591.4598 -2591.4598 -358.81202 -140.28367 -60.410503 -875.74189 -2591.4598 0 1457000 -2591.4612 -2591.4612 2.8244619 14.019784 -13.021342 7.4749439 -2591.4612 0 1457100 -2591.4612 -2591.4612 -2.7501682 -16.199317 -18.40847 26.357282 -2591.4612 0 1457200 -2591.4612 -2591.4612 -5.3953315 -4.000065 -5.7853035 -6.4006258 -2591.4612 0 1457300 -2591.4612 -2591.4612 0.54924848 -0.41722113 1.0620479 1.0029187 -2591.4612 0 1457400 -2591.4612 -2591.4612 0.057661235 0.0021194877 0.0054235107 0.16544071 -2591.4612 0 1457500 -2591.4612 -2591.4612 0.036709975 -0.014049414 0.085414934 0.038764404 -2591.4612 0 1457600 -2591.4612 -2591.4612 0.00026497874 -0.0074329711 0.0094509775 -0.0012230702 -2591.4612 0 1457700 -2591.4612 -2591.4612 1.0836099e-05 8.8610686e-06 1.0335855e-05 1.3311374e-05 -2591.4612 0 1457739 -2591.4612 -2591.4612 -8.6030764e-08 1.4812866e-08 7.7348065e-08 -3.5025322e-07 -2591.4612 0 Loop time of 3.129 on 1 procs for 899 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 = -2591.42003085 -2591.46117082 -2591.46117082 Force two-norm initial, final = 13.7457 5.27089e-10 Force max component initial, final = 13.0258 2.34798e-10 Final line search alpha, max atom move = 1 2.34798e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2875 | 2.2875 | 2.2875 | 0.0 | 73.11 Neigh | 0.39406 | 0.39406 | 0.39406 | 0.0 | 12.59 Comm | 0.12724 | 0.12724 | 0.12724 | 0.0 | 4.07 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.04 Other | | 0.3188 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 157 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 : 1457739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457739 -2590.9163 -2590.9163 4313.4849 -1547.3507 516.85637 13970.949 -2590.9163 0 1457800 -2590.9375 -2590.9375 222.65474 78.08913 517.35359 72.521499 -2590.9375 0 1457900 -2590.9379 -2590.9379 -64.753617 53.012811 -297.7089 50.435236 -2590.9379 0 1458000 -2590.9379 -2590.9379 6.3095511 5.6792293 10.938351 2.3110725 -2590.9379 0 1458100 -2590.9379 -2590.9379 9.0326251 10.741579 14.690435 1.6658613 -2590.9379 0 1458200 -2590.9379 -2590.9379 -0.39539309 -0.23343474 -0.53125904 -0.42148548 -2590.9379 0 1458300 -2590.9379 -2590.9379 -0.0088874605 -0.010240874 -0.0081990789 -0.0082224291 -2590.9379 0 1458329 -2590.9379 -2590.9379 0.00029405143 -0.0090076925 0.0044194272 0.0054704195 -2590.9379 0 Loop time of 1.32047 on 1 procs for 590 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 = -2590.91626862 -2590.93789199 -2590.93789199 Force two-norm initial, final = 9.89939 7.69755e-06 Force max component initial, final = 9.36812 6.04131e-06 Final line search alpha, max atom move = 1 6.04131e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93704 | 0.93704 | 0.93704 | 0.0 | 70.96 Neigh | 0.21116 | 0.21116 | 0.21116 | 0.0 | 15.99 Comm | 0.047166 | 0.047166 | 0.047166 | 0.0 | 3.57 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1241 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 136 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 : 1458329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458329 -2590.6006 -2590.6006 2713.9662 -968.61483 358.22319 8752.2903 -2590.6006 0 1458400 -2590.609 -2590.609 -103.26228 -242.01685 -114.7889 47.018914 -2590.609 0 1458500 -2590.6092 -2590.6092 -4.7926547 -5.4858521 -6.552859 -2.3392531 -2590.6092 0 1458600 -2590.6092 -2590.6092 -1.1355784 -2.3211445 -1.8112172 0.72562658 -2590.6092 0 1458700 -2590.6092 -2590.6092 -9.5935467 -18.386741 -9.5136222 -0.88027711 -2590.6092 0 1458800 -2590.6092 -2590.6092 0.47153777 0.54073181 1.2046623 -0.33078085 -2590.6092 0 1458900 -2590.6092 -2590.6092 -0.0070288022 -0.012958452 -0.026639493 0.018511538 -2590.6092 0 1459000 -2590.6092 -2590.6092 -0.0044462912 0.0026680701 -0.0075665766 -0.0084403672 -2590.6092 0 1459100 -2590.6092 -2590.6092 3.087755e-05 1.0388266e-05 1.3433709e-05 6.8810676e-05 -2590.6092 0 1459177 -2590.6092 -2590.6092 -1.4905365e-08 4.1627477e-08 -1.4743574e-07 6.1092171e-08 -2590.6092 0 Loop time of 1.65723 on 1 procs for 848 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 = -2590.60062765 -2590.60921956 -2590.60921956 Force two-norm initial, final = 6.19958 1.56863e-10 Force max component initial, final = 5.86989 9.88915e-11 Final line search alpha, max atom move = 1 9.88915e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 79.02 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 6.34 Comm | 0.07334 | 0.07334 | 0.07334 | 0.0 | 4.43 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.1682 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459177 -2590.4704 -2590.4704 1327.3553 -67.966339 220.14968 3829.8825 -2590.4704 0 1459200 -2590.4718 -2590.4718 -4.0244966 -39.497689 68.115 -40.690801 -2590.4718 0 1459300 -2590.472 -2590.472 -9.801043 -19.621095 17.900852 -27.682886 -2590.472 0 1459400 -2590.472 -2590.472 -1.7319346 -0.1128733 -2.3965762 -2.6863542 -2590.472 0 1459500 -2590.472 -2590.472 4.6282576 1.5524168 3.1261295 9.2062265 -2590.472 0 1459573 -2590.472 -2590.472 0.019657839 0.25341866 0.13004377 -0.32448891 -2590.472 0 Loop time of 1.19722 on 1 procs for 396 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 = -2590.47038355 -2590.47196607 -2590.47196607 Force two-norm initial, final = 2.69031 0.000321915 Force max component initial, final = 2.5689 0.000217652 Final line search alpha, max atom move = 1 0.000217652 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81947 | 0.81947 | 0.81947 | 0.0 | 68.45 Neigh | 0.18253 | 0.18253 | 0.18253 | 0.0 | 15.25 Comm | 0.047466 | 0.047466 | 0.047466 | 0.0 | 3.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.1472 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 120 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 : 1459573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459573 -2590.5241 -2590.5241 -482.18215 78.496258 -85.432522 -1439.6102 -2590.5241 0 1459600 -2590.5243 -2590.5243 84.198321 53.34477 80.880337 118.36985 -2590.5243 0 1459700 -2590.5243 -2590.5243 -3.0720164 9.4523971 -19.787009 1.1185626 -2590.5243 0 1459800 -2590.5243 -2590.5243 -1.703264 -2.9583005 1.8255366 -3.9770281 -2590.5243 0 1459888 -2590.5243 -2590.5243 -0.2862191 -0.39439557 -0.1263212 -0.33794053 -2590.5243 0 Loop time of 1.2077 on 1 procs for 315 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 = -2590.52411177 -2590.52432857 -2590.52432857 Force two-norm initial, final = 1.00991 0.000383759 Force max component initial, final = 0.965676 0.000264551 Final line search alpha, max atom move = 1 0.000264551 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83842 | 0.83842 | 0.83842 | 0.0 | 69.42 Neigh | 0.19466 | 0.19466 | 0.19466 | 0.0 | 16.12 Comm | 0.070503 | 0.070503 | 0.070503 | 0.0 | 5.84 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.03 Other | | 0.1037 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459888 -2590.7621 -2590.7621 -1875.8927 688.20519 -182.32812 -6133.5552 -2590.7621 0 1459900 -2590.7657 -2590.7657 -13.222028 -356.59193 29.308983 287.61687 -2590.7657 0 1460000 -2590.7666 -2590.7666 -11.202898 -11.811104 -13.942546 -7.8550446 -2590.7666 0 1460100 -2590.7666 -2590.7666 -9.8457301 8.6856904 -10.270556 -27.952325 -2590.7666 0 1460200 -2590.7666 -2590.7666 -11.153046 -7.2643416 -10.846883 -15.347914 -2590.7666 0 1460300 -2590.7666 -2590.7666 4.7298433 4.0869392 5.6497052 4.4528854 -2590.7666 0 1460400 -2590.7666 -2590.7666 -0.1405681 -0.16291921 -0.12066279 -0.1381223 -2590.7666 0 1460500 -2590.7666 -2590.7666 -2.2228106e-05 5.2453147e-05 0.00013700471 -0.00025614218 -2590.7666 0 1460556 -2590.7666 -2590.7666 7.3535864e-06 7.2478786e-05 -2.6375216e-05 -2.4042811e-05 -2590.7666 0 Loop time of 2.18231 on 1 procs for 668 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 = -2590.7621192 -2590.76658978 -2590.76658978 Force two-norm initial, final = 4.34446 5.57196e-08 Force max component initial, final = 4.11424 4.86123e-08 Final line search alpha, max atom move = 1 4.86123e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.552 | 1.552 | 1.552 | 0.0 | 71.12 Neigh | 0.2117 | 0.2117 | 0.2117 | 0.0 | 9.70 Comm | 0.12093 | 0.12093 | 0.12093 | 0.0 | 5.54 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.03 Other | | 0.2968 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62683 ave 62683 max 62683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62683 Ave neighs/atom = 540.371 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460556 -2591.1868 -2591.1868 -3364.7408 1192.7671 -403.44749 -10883.542 -2591.1868 0 1460600 -2591.2004 -2591.2004 -278.5832 -758.86687 -210.36133 133.47859 -2591.2004 0 1460700 -2591.201 -2591.201 57.769152 -9.7668412 -6.4861202 189.56042 -2591.201 0 1460800 -2591.201 -2591.201 0.92903162 -0.93243743 6.8846904 -3.1651581 -2591.201 0 1460900 -2591.201 -2591.201 -3.2536659 -4.9017925 -3.4458331 -1.4133722 -2591.201 0 1460933 -2591.201 -2591.201 -0.055706737 -0.22382229 0.11977806 -0.063075982 -2591.201 0 Loop time of 0.825913 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.1867523 -2591.20103086 -2591.20103086 Force two-norm initial, final = 7.70639 0.000350116 Force max component initial, final = 7.29977 0.000150095 Final line search alpha, max atom move = 1 0.000150095 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53013 | 0.53013 | 0.53013 | 0.0 | 64.19 Neigh | 0.18521 | 0.18521 | 0.18521 | 0.0 | 22.43 Comm | 0.036375 | 0.036375 | 0.036375 | 0.0 | 4.40 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.05 Other | | 0.07367 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 152 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 : 1460933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460933 -2591.8025 -2591.8025 -4925.8894 1363.2013 -636.58348 -15504.286 -2591.8025 0 1461000 -2591.8312 -2591.8312 -147.98033 -176.21413 -165.94621 -101.78065 -2591.8312 0 1461100 -2591.8321 -2591.8321 11.474425 54.702738 -21.83626 1.556797 -2591.8321 0 1461200 -2591.8321 -2591.8321 -2.8551872 -2.5224033 -2.4102791 -3.6328791 -2591.8321 0 1461300 -2591.8321 -2591.8321 -7.5193438 -13.450118 3.7286684 -12.836581 -2591.8321 0 1461400 -2591.8321 -2591.8321 1.5963669 1.0621777 2.5731895 1.1537335 -2591.8321 0 1461500 -2591.8321 -2591.8321 0.13154631 -0.077083637 0.72086332 -0.24914075 -2591.8321 0 1461600 -2591.8321 -2591.8321 0.10800255 -0.69374466 0.71302969 0.30472264 -2591.8321 0 1461700 -2591.8321 -2591.8321 -0.0021697412 0.013908709 -0.011463739 -0.0089541938 -2591.8321 0 1461800 -2591.8321 -2591.8321 7.2345675e-05 0.00030381582 0.00032950674 -0.00041628553 -2591.8321 0 1461818 -2591.8321 -2591.8321 8.2619459e-06 7.9732042e-05 6.9034915e-05 -0.00012398112 -2591.8321 0 Loop time of 2.7653 on 1 procs for 885 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 = -2591.8025325 -2591.83211689 -2591.83211689 Force two-norm initial, final = 10.9612 2.13287e-07 Force max component initial, final = 10.3973 8.31429e-08 Final line search alpha, max atom move = 1 8.31429e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9202 | 1.9202 | 1.9202 | 0.0 | 69.44 Neigh | 0.49021 | 0.49021 | 0.49021 | 0.0 | 17.73 Comm | 0.12511 | 0.12511 | 0.12511 | 0.0 | 4.52 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.04 Other | | 0.2286 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 252 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 : 1461818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461818 -2592.6155 -2592.6155 -6340.0428 1749.7064 -804.1629 -19965.672 -2592.6155 0 1461900 -2592.665 -2592.665 -537.70049 -528.15789 -440.35801 -644.58557 -2592.665 0 1462000 -2592.6656 -2592.6656 7.9814071 39.687144 30.598131 -46.341054 -2592.6656 0 1462100 -2592.6656 -2592.6656 -0.35184049 -0.75660453 4.2095306 -4.5084476 -2592.6656 0 1462200 -2592.6656 -2592.6656 -5.5491267 -8.237525 -4.0972426 -4.3126126 -2592.6656 0 1462300 -2592.6656 -2592.6656 -0.73511082 -2.4815355 -1.0473317 1.3235347 -2592.6656 0 1462400 -2592.6656 -2592.6656 -0.080823549 0.10078514 -0.37841897 0.035163178 -2592.6656 0 1462500 -2592.6656 -2592.6656 0.17539597 0.096120885 -0.14061112 0.57067816 -2592.6656 0 1462600 -2592.6656 -2592.6656 0.0041036453 0.034655976 -0.054300814 0.031955774 -2592.6656 0 1462700 -2592.6656 -2592.6656 6.0420413e-05 4.3772593e-05 5.6943604e-05 8.0545042e-05 -2592.6656 0 1462758 -2592.6656 -2592.6656 4.1403232e-06 3.6601784e-06 7.2884264e-06 1.4723648e-06 -2592.6656 0 Loop time of 1.99882 on 1 procs for 940 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 = -2592.61545338 -2592.6655693 -2592.6655693 Force two-norm initial, final = 14.119 5.61595e-09 Force max component initial, final = 13.3861 4.88526e-09 Final line search alpha, max atom move = 1 4.88526e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 77.08 Neigh | 0.19013 | 0.19013 | 0.19013 | 0.0 | 9.51 Comm | 0.072627 | 0.072627 | 0.072627 | 0.0 | 3.63 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.06 Other | | 0.194 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 162 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 : 1462758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462758 -2593.6304 -2593.6304 -7782.0683 1938.7126 -1040.461 -24244.456 -2593.6304 0 1462800 -2593.702 -2593.702 -416.12886 -3214.6473 309.4878 1656.7729 -2593.702 0 1462900 -2593.7057 -2593.7057 -403.81173 -410.40307 -508.55417 -292.47796 -2593.7057 0 1463000 -2593.7059 -2593.7059 2.9966543 4.6252638 4.0508501 0.31384898 -2593.7059 0 1463100 -2593.7059 -2593.7059 -23.312093 -44.928854 10.368214 -35.37564 -2593.7059 0 1463200 -2593.706 -2593.706 4.1078655 6.2024482 2.6196826 3.5014657 -2593.706 0 1463300 -2593.706 -2593.706 0.11781153 -0.013301814 -0.014279848 0.38101624 -2593.706 0 1463400 -2593.706 -2593.706 -0.012638501 -0.031268978 0.011722346 -0.01836887 -2593.706 0 1463500 -2593.706 -2593.706 -9.9428594e-05 -9.8371084e-05 -0.00010095516 -9.8959536e-05 -2593.706 0 1463575 -2593.706 -2593.706 2.8856977e-07 -1.2898605e-07 5.2847946e-07 4.6621589e-07 -2593.706 0 Loop time of 1.73432 on 1 procs for 817 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 = -2593.63040626 -2593.70595265 -2593.70595265 Force two-norm initial, final = 17.1435 4.88445e-10 Force max component initial, final = 16.25 3.54102e-10 Final line search alpha, max atom move = 1 3.54102e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 70.95 Neigh | 0.24785 | 0.24785 | 0.24785 | 0.0 | 14.29 Comm | 0.083604 | 0.083604 | 0.083604 | 0.0 | 4.82 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.06 Other | | 0.1711 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 212 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 : 1463575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463575 -2594.8495 -2594.8495 -9315.5882 1847.5021 -1371.3808 -28422.886 -2594.8495 0 1463600 -2594.9446 -2594.9446 -371.82789 1065.7671 -1967.3559 -213.89487 -2594.9446 0 1463700 -2594.9545 -2594.9545 -124.17225 -139.51347 -186.02567 -46.977614 -2594.9545 0 1463800 -2594.9547 -2594.9547 10.849024 11.717081 1.5419398 19.28805 -2594.9547 0 1463900 -2594.9547 -2594.9547 3.2477663 3.0442844 1.483831 5.2151834 -2594.9547 0 1464000 -2594.9547 -2594.9547 41.666027 86.924886 -27.499111 65.572305 -2594.9547 0 1464100 -2594.9547 -2594.9547 16.937662 16.598892 14.798365 19.415729 -2594.9547 0 1464200 -2594.9547 -2594.9547 -0.014427384 -0.62530226 0.63970636 -0.057686254 -2594.9547 0 1464292 -2594.9547 -2594.9547 0.001880858 0.0018588339 0.0019630431 0.0018206969 -2594.9547 0 Loop time of 1.71304 on 1 procs for 717 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 = -2594.84951604 -2594.95474145 -2594.95474145 Force two-norm initial, final = 20.0805 3.01579e-06 Force max component initial, final = 19.0437 1.31477e-06 Final line search alpha, max atom move = 1 1.31477e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 67.10 Neigh | 0.34043 | 0.34043 | 0.34043 | 0.0 | 19.87 Comm | 0.067295 | 0.067295 | 0.067295 | 0.0 | 3.93 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.05 Other | | 0.1548 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 269 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 : 1464292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464292 -2596.2656 -2596.2656 -10369.231 1980.1033 -1265.0628 -31822.735 -2596.2656 0 1464300 -2596.3569 -2596.3569 -909.16249 -1321.0506 1676.4571 -3082.8939 -2596.3569 0 1464400 -2596.4006 -2596.4006 -59.910722 0.0004220034 -84.4303 -95.302287 -2596.4006 0 1464500 -2596.4008 -2596.4008 7.0410369 86.278171 -59.134895 -6.0201654 -2596.4008 0 1464600 -2596.4008 -2596.4008 -10.455289 -2.1959591 -12.473293 -16.696616 -2596.4008 0 1464700 -2596.4008 -2596.4008 -2.4985999 0.017208987 -5.1900159 -2.3229929 -2596.4008 0 1464800 -2596.4008 -2596.4008 0.034745819 0.45862846 -0.47068605 0.11629505 -2596.4008 0 1464900 -2596.4008 -2596.4008 -5.4041865e-05 -0.00050580021 0.00016498617 0.00017868845 -2596.4008 0 1465000 -2596.4008 -2596.4008 1.2190531e-06 -5.5964514e-06 1.1258643e-05 -2.0050326e-06 -2596.4008 0 1465011 -2596.4008 -2596.4008 6.8130145e-07 -5.317528e-06 -1.4659624e-06 8.8273947e-06 -2596.4008 0 Loop time of 1.62651 on 1 procs for 719 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 = -2596.26560405 -2596.40082557 -2596.40082557 Force two-norm initial, final = 22.4869 1.20336e-08 Force max component initial, final = 21.3126 5.91211e-09 Final line search alpha, max atom move = 1 5.91211e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 70.50 Neigh | 0.26277 | 0.26277 | 0.26277 | 0.0 | 16.16 Comm | 0.062924 | 0.062924 | 0.062924 | 0.0 | 3.87 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.05 Other | | 0.1531 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 204 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 : 1465011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465011 -2597.8505 -2597.8505 -11191.816 1667.0866 -1176.4467 -34066.087 -2597.8505 0 1465100 -2598.0089 -2598.0089 473.21279 715.16233 560.74736 143.72867 -2598.0089 0 1465200 -2598.0103 -2598.0103 59.401322 67.202365 103.52109 7.4805089 -2598.0103 0 1465300 -2598.0103 -2598.0103 -3.4120704 -65.538263 35.438513 19.863538 -2598.0103 0 1465400 -2598.0103 -2598.0103 1.7051869 -1.7305456 5.5558115 1.2902949 -2598.0103 0 1465500 -2598.0103 -2598.0103 0.28834834 0.6451248 0.27625075 -0.056330528 -2598.0103 0 1465600 -2598.0103 -2598.0103 -0.0019897671 1.7344302e-05 -0.0040305534 -0.0019560923 -2598.0103 0 1465659 -2598.0103 -2598.0103 -2.7790987e-06 -0.00018030581 0.00021292031 -4.0951798e-05 -2598.0103 0 Loop time of 1.4932 on 1 procs for 648 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 = -2597.8505441 -2598.01033365 -2598.01033365 Force two-norm initial, final = 24.0878 1.9184e-07 Force max component initial, final = 22.8041 1.42468e-07 Final line search alpha, max atom move = 1 1.42468e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97999 | 0.97999 | 0.97999 | 0.0 | 65.63 Neigh | 0.32552 | 0.32552 | 0.32552 | 0.0 | 21.80 Comm | 0.053196 | 0.053196 | 0.053196 | 0.0 | 3.56 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.1336 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 209 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 : 1465659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465659 -2599.5354 -2599.5354 -11700.054 999.58129 -1036.4297 -35063.315 -2599.5354 0 1465700 -2599.6961 -2599.6961 2764.795 1531.3932 1080.3099 5682.6819 -2599.6961 0 1465800 -2599.7073 -2599.7073 -26.704584 797.82283 -582.75256 -295.18402 -2599.7073 0 1465900 -2599.7075 -2599.7075 6.5063825 -13.046059 -5.0228893 37.588096 -2599.7075 0 1466000 -2599.7075 -2599.7075 -4.8194486 -27.724977 11.416519 1.8501117 -2599.7075 0 1466100 -2599.7075 -2599.7075 13.681007 20.477918 8.804737 11.760367 -2599.7075 0 1466200 -2599.7075 -2599.7075 -0.50900993 4.8381959 -0.23231184 -6.1329138 -2599.7075 0 1466300 -2599.7075 -2599.7075 0.14813536 0.58882471 0.45932413 -0.60374277 -2599.7075 0 1466400 -2599.7075 -2599.7075 -0.013003378 0.27663774 -0.0069907955 -0.30865708 -2599.7075 0 1466500 -2599.7075 -2599.7075 4.0673812e-05 3.8401055e-05 1.2035091e-05 7.158529e-05 -2599.7075 0 1466579 -2599.7075 -2599.7075 -5.382115e-07 8.6124718e-06 -9.8539905e-06 -3.7311577e-07 -2599.7075 0 Loop time of 2.11011 on 1 procs for 920 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 = -2599.53539603 -2599.70746828 -2599.70746828 Force two-norm initial, final = 24.7887 8.86105e-09 Force max component initial, final = 23.46 6.59015e-09 Final line search alpha, max atom move = 1 6.59015e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 73.42 Neigh | 0.29052 | 0.29052 | 0.29052 | 0.0 | 13.77 Comm | 0.070599 | 0.070599 | 0.070599 | 0.0 | 3.35 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.05 Other | | 0.1984 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 232 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 : 1466579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466579 -2601.2021 -2601.2021 -11430.58 35.302174 -691.50076 -33635.541 -2601.2021 0 1466600 -2601.3418 -2601.3418 -1305.8538 1403.9347 -4905.5198 -415.97625 -2601.3418 0 1466700 -2601.3614 -2601.3614 1182.8171 2017.7751 629.1243 901.55207 -2601.3614 0 1466800 -2601.3617 -2601.3617 -70.571253 -125.40173 -34.498625 -51.813406 -2601.3617 0 1466900 -2601.3617 -2601.3617 -83.727745 -73.794061 -52.758675 -124.6305 -2601.3617 0 1467000 -2601.3618 -2601.3618 0.76001069 0.59249041 0.64110082 1.0464408 -2601.3618 0 1467079 -2601.3618 -2601.3618 0.16498131 0.11473654 0.22143096 0.15877643 -2601.3618 0 Loop time of 1.71833 on 1 procs for 500 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 = -2601.20213362 -2601.3617519 -2601.3617519 Force two-norm initial, final = 23.7807 0.000489703 Force max component initial, final = 22.4934 0.000148017 Final line search alpha, max atom move = 1 0.000148017 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 61.32 Neigh | 0.46391 | 0.46391 | 0.46391 | 0.0 | 27.00 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 3.41 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.04 Other | | 0.1413 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 202 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 : 1467079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467079 -2602.6608 -2602.6608 -9694.4382 -942.21939 356.00812 -28497.103 -2602.6608 0 1467100 -2602.7613 -2602.7613 -532.21749 -2436.5171 -85.183257 925.0479 -2602.7613 0 1467200 -2602.775 -2602.775 -315.29406 758.5086 -2479.7201 775.32928 -2602.775 0 1467300 -2602.7753 -2602.7753 11.341784 -10.190306 15.567927 28.64773 -2602.7753 0 1467400 -2602.7753 -2602.7753 1.3446735 0.27366414 -5.3319136 9.09227 -2602.7753 0 1467500 -2602.7753 -2602.7753 1.2279997 1.8097753 1.5047243 0.36949964 -2602.7753 0 1467600 -2602.7753 -2602.7753 -0.019899364 0.14588788 0.015291542 -0.22087751 -2602.7753 0 1467700 -2602.7753 -2602.7753 -0.66139431 -1.0971746 -0.64101839 -0.24598997 -2602.7753 0 1467800 -2602.7753 -2602.7753 0.00048620799 0.026499393 -0.050924766 0.025883997 -2602.7753 0 1467900 -2602.7753 -2602.7753 0.043335937 0.029180648 -0.017164217 0.11799138 -2602.7753 0 1468000 -2602.7753 -2602.7753 0.004398582 0.0084737667 0.0021404643 0.0025815151 -2602.7753 0 1468100 -2602.7753 -2602.7753 0.00020256605 0.00044852049 7.6171279e-05 8.3006386e-05 -2602.7753 0 1468200 -2602.7753 -2602.7753 -2.169489e-07 -3.498974e-07 3.326563e-07 -6.336056e-07 -2602.7753 0 1468225 -2602.7753 -2602.7753 2.6559898e-07 4.5042764e-07 1.6083486e-07 1.8553444e-07 -2602.7753 0 Loop time of 2.61575 on 1 procs for 1146 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 = -2602.66077011 -2602.7753088 -2602.7753088 Force two-norm initial, final = 20.1744 3.69272e-10 Force max component initial, final = 19.0482 3.00931e-10 Final line search alpha, max atom move = 1 3.00931e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8959 | 1.8959 | 1.8959 | 0.0 | 72.48 Neigh | 0.31044 | 0.31044 | 0.31044 | 0.0 | 11.87 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 4.92 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.015103 | 0.015103 | 0.015103 | 0.0 | 0.58 Other | | 0.2653 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 144 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 : 1468225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468225 -2603.6646 -2603.6646 -6589.3846 -2249.0122 1367.3322 -18886.474 -2603.6646 0 1468300 -2603.7141 -2603.7141 323.62275 -74.195803 712.03227 333.03178 -2603.7141 0 1468400 -2603.7147 -2603.7147 -13.874421 -18.384147 -22.597621 -0.64149389 -2603.7147 0 1468500 -2603.7147 -2603.7147 5.643904 8.3937298 5.5242316 3.0137507 -2603.7147 0 1468600 -2603.7147 -2603.7147 -9.5582588 -28.033152 -0.71354681 0.071922898 -2603.7147 0 1468700 -2603.7147 -2603.7147 -0.81228429 -0.71922488 -0.4297637 -1.2878643 -2603.7147 0 1468714 -2603.7147 -2603.7147 -0.12953902 -0.038198118 -0.56404444 0.21362551 -2603.7147 0 Loop time of 1.11156 on 1 procs for 489 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 = -2603.66459747 -2603.71471282 -2603.71471282 Force two-norm initial, final = 13.5032 0.000636734 Force max component initial, final = 12.6193 0.000376775 Final line search alpha, max atom move = 1 0.000376775 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72229 | 0.72229 | 0.72229 | 0.0 | 64.98 Neigh | 0.22886 | 0.22886 | 0.22886 | 0.0 | 20.59 Comm | 0.057508 | 0.057508 | 0.057508 | 0.0 | 5.17 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05 Other | | 0.1022 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 190 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 : 1468714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468714 -2603.9994 -2603.9994 -2216.4547 -3546.8783 2794.9478 -5897.4337 -2603.9994 0 1468800 -2604.0041 -2604.0041 411.38032 444.80005 125.84007 663.50083 -2604.0041 0 1468900 -2604.0041 -2604.0041 -4.7067898 -0.081966715 -10.893625 -3.1447779 -2604.0041 0 1469000 -2604.0041 -2604.0041 -0.24500999 -0.7510841 0.33708154 -0.32102743 -2604.0041 0 1469100 -2604.0041 -2604.0041 -0.016611177 -0.0039353629 0.0083777231 -0.054275891 -2604.0041 0 1469200 -2604.0041 -2604.0041 0.0029742518 -0.0064371246 -0.017562699 0.032922579 -2604.0041 0 1469267 -2604.0041 -2604.0041 -0.042738138 -0.050497919 -0.060188502 -0.017527991 -2604.0041 0 Loop time of 1.27828 on 1 procs for 553 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 = -2603.99936287 -2604.00414226 -2604.00414226 Force two-norm initial, final = 5.15464 5.66051e-05 Force max component initial, final = 3.93951 4.02002e-05 Final line search alpha, max atom move = 1 4.02002e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94009 | 0.94009 | 0.94009 | 0.0 | 73.54 Neigh | 0.16838 | 0.16838 | 0.16838 | 0.0 | 13.17 Comm | 0.058425 | 0.058425 | 0.058425 | 0.0 | 4.57 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.05 Other | | 0.1106 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 132 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 : 1469267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469267 -2603.6202 -2603.6202 2563.955 -4692.9618 4226.4607 8158.3661 -2603.6202 0 1469300 -2603.6286 -2603.6286 -92.664853 -276.23065 -6.0369117 4.2730029 -2603.6286 0 1469400 -2603.6294 -2603.6294 -19.470391 -12.310256 -40.039243 -6.0616729 -2603.6294 0 1469500 -2603.6294 -2603.6294 -17.017431 -25.638057 -3.2162128 -22.198024 -2603.6294 0 1469575 -2603.6294 -2603.6294 -0.13538587 -0.071399929 -0.12895978 -0.2057979 -2603.6294 0 Loop time of 0.649915 on 1 procs for 308 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 = -2603.62023951 -2603.6293799 -2603.6293799 Force two-norm initial, final = 7.16771 0.000300078 Force max component initial, final = 5.4494 0.000137458 Final line search alpha, max atom move = 1 0.000137458 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42341 | 0.42341 | 0.42341 | 0.0 | 65.15 Neigh | 0.13965 | 0.13965 | 0.13965 | 0.0 | 21.49 Comm | 0.028369 | 0.028369 | 0.028369 | 0.0 | 4.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.05 Other | | 0.05805 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469575 -2602.6925 -2602.6925 6837.4198 -4808.3417 5211.3 20109.301 -2602.6925 0 1469600 -2602.7382 -2602.7382 -1646.8982 -2216.2436 20.97307 -2745.424 -2602.7382 0 1469700 -2602.7422 -2602.7422 140.62806 524.02038 -32.596762 -69.539454 -2602.7422 0 1469800 -2602.7423 -2602.7423 -6.7464502 -6.8199076 -13.191774 -0.2276694 -2602.7423 0 1469900 -2602.7423 -2602.7423 1.0438422 2.0021513 -0.10877446 1.2381498 -2602.7423 0 1470000 -2602.7423 -2602.7423 0.53697289 0.71392607 0.61296635 0.28402626 -2602.7423 0 1470100 -2602.7423 -2602.7423 -0.040134678 -0.019394805 -0.051534746 -0.049474483 -2602.7423 0 1470200 -2602.7423 -2602.7423 -0.00028750384 0.00068301277 0.00041843975 -0.001963964 -2602.7423 0 Loop time of 1.37283 on 1 procs for 625 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.69248694 -2602.74231388 -2602.74231388 Force two-norm initial, final = 15.0194 2.04855e-06 Force max component initial, final = 13.4332 1.31187e-06 Final line search alpha, max atom move = 1 1.31187e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97605 | 0.97605 | 0.97605 | 0.0 | 71.10 Neigh | 0.2204 | 0.2204 | 0.2204 | 0.0 | 16.05 Comm | 0.050342 | 0.050342 | 0.050342 | 0.0 | 3.67 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1251 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 155 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 : 1470200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470200 -2601.482 -2601.482 9334.0236 -5067.0612 5515.2191 27553.913 -2601.482 0 1470300 -2601.5699 -2601.5699 -460.28126 -1324.661 -316.43575 260.25294 -2601.5699 0 1470400 -2601.5703 -2601.5703 -16.149927 -11.643209 -42.176464 5.3698928 -2601.5703 0 1470500 -2601.5703 -2601.5703 4.2362171 -0.12550875 12.261418 0.57274233 -2601.5703 0 1470600 -2601.5703 -2601.5703 -6.3088342 -14.566071 -2.9998809 -1.3605503 -2601.5703 0 1470700 -2601.5703 -2601.5703 5.8564531 0.84061787 8.758407 7.9703346 -2601.5703 0 1470800 -2601.5703 -2601.5703 0.049288989 0.053231614 0.14704509 -0.052409735 -2601.5703 0 1470900 -2601.5703 -2601.5703 0.050812395 0.10516368 -0.01267192 0.059945427 -2601.5703 0 1471000 -2601.5703 -2601.5703 0.0044608679 0.0039029187 0.0067554528 0.0027242323 -2601.5703 0 1471100 -2601.5703 -2601.5703 -5.7200707e-06 -5.9289358e-06 -5.7913749e-06 -5.4399015e-06 -2601.5703 0 1471200 -2601.5703 -2601.5703 5.6382344e-07 5.3050925e-07 6.1334464e-07 5.4761642e-07 -2601.5703 0 1471267 -2601.5703 -2601.5703 1.4165346e-07 2.4344584e-07 1.6865813e-07 1.2856409e-08 -2601.5703 0 Loop time of 2.6406 on 1 procs for 1067 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 = -2601.48202213 -2601.57031916 -2601.57031916 Force two-norm initial, final = 20.131 2.093e-10 Force max component initial, final = 18.4106 1.62741e-10 Final line search alpha, max atom move = 1 1.62741e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9332 | 1.9332 | 1.9332 | 0.0 | 73.21 Neigh | 0.34128 | 0.34128 | 0.34128 | 0.0 | 12.92 Comm | 0.13744 | 0.13744 | 0.13744 | 0.0 | 5.20 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.04 Other | | 0.2273 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 204 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 : 1471267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471267 -2602.4933 -2602.4933 -6991.1359 -1373.9047 407.15863 -20006.662 -2602.4933 0 1471300 -2602.5444 -2602.5444 -4791.3325 -2044.6123 -3500.6051 -8828.7802 -2602.5444 0 1471400 -2602.5478 -2602.5478 -47.145573 93.568316 -149.06323 -85.941809 -2602.5478 0 1471500 -2602.5479 -2602.5479 -3.3029231 1.3162713 -6.7313107 -4.49373 -2602.5479 0 1471600 -2602.5479 -2602.5479 -4.8706758 -15.183578 -6.9419621 7.5135123 -2602.5479 0 1471700 -2602.5479 -2602.5479 -0.99005979 -1.9164362 -1.0127855 -0.040957727 -2602.5479 0 1471800 -2602.5479 -2602.5479 -1.6190415 -0.23399602 -3.1577966 -1.4653319 -2602.5479 0 1471900 -2602.5479 -2602.5479 0.020906859 0.44243804 0.74720978 -1.1269272 -2602.5479 0 1472000 -2602.5479 -2602.5479 -0.0092592389 -0.16867599 -0.037649466 0.17854774 -2602.5479 0 1472100 -2602.5479 -2602.5479 -0.00079522411 0.0070150419 -0.0061743453 -0.0032263689 -2602.5479 0 1472200 -2602.5479 -2602.5479 -3.4671157e-05 -0.00013073727 -5.4662562e-05 8.1386359e-05 -2602.5479 0 1472278 -2602.5479 -2602.5479 -1.175475e-07 -6.5835922e-07 -1.0253625e-07 4.0825298e-07 -2602.5479 0 Loop time of 3.03164 on 1 procs for 1011 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 = -2602.49325139 -2602.54793783 -2602.54793783 Force two-norm initial, final = 14.1961 7.3452e-10 Force max component initial, final = 13.372 4.39915e-10 Final line search alpha, max atom move = 1 4.39915e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2074 | 2.2074 | 2.2074 | 0.0 | 72.81 Neigh | 0.3897 | 0.3897 | 0.3897 | 0.0 | 12.85 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 4.15 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.04 Other | | 0.3072 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 190 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 : 1472278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472278 -2601.2711 -2601.2711 9453.8901 -5393.4443 6124.9047 27630.21 -2601.2711 0 1472300 -2601.3494 -2601.3494 1973.7044 2631.5087 -314.70189 3604.3063 -2601.3494 0 1472400 -2601.3604 -2601.3604 81.078621 223.56857 -54.751929 74.419221 -2601.3604 0 1472500 -2601.3607 -2601.3607 -5.7546759 -3.3622023 0.045048257 -13.946874 -2601.3607 0 1472600 -2601.3607 -2601.3607 -6.0420184 -16.359766 -0.18128431 -1.5850043 -2601.3607 0 1472700 -2601.3607 -2601.3607 -0.10920244 0.21994548 1.0870657 -1.6346185 -2601.3607 0 1472800 -2601.3607 -2601.3607 0.51756789 -0.37120465 0.83351833 1.09039 -2601.3607 0 1472900 -2601.3607 -2601.3607 -0.062656279 0.015955414 -0.075795723 -0.12812853 -2601.3607 0 1473000 -2601.3607 -2601.3607 0.001649578 -0.006531659 -0.0061540525 0.017634445 -2601.3607 0 1473100 -2601.3607 -2601.3607 1.0432289e-05 -6.4211439e-06 1.6841856e-05 2.0876156e-05 -2601.3607 0 1473109 -2601.3607 -2601.3607 -1.245859e-05 -7.8751461e-06 -1.2091594e-05 -1.7409029e-05 -2601.3607 0 Loop time of 1.94193 on 1 procs for 831 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 = -2601.2710978 -2601.36069457 -2601.36069457 Force two-norm initial, final = 20.3167 1.52027e-08 Force max component initial, final = 18.4625 1.1632e-08 Final line search alpha, max atom move = 1 1.1632e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 72.04 Neigh | 0.25314 | 0.25314 | 0.25314 | 0.0 | 13.04 Comm | 0.078237 | 0.078237 | 0.078237 | 0.0 | 4.03 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.05 Other | | 0.2103 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 208 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 : 1473109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473109 -2600.0986 -2600.0986 9643.1664 -4676.0117 5472.1476 28133.363 -2600.0986 0 1473200 -2600.1869 -2600.1869 -62.730546 229.20898 -33.692961 -383.70765 -2600.1869 0 1473300 -2600.1878 -2600.1878 -23.371439 -133.51478 3.1743542 60.226111 -2600.1878 0 1473400 -2600.1878 -2600.1878 -16.5634 -4.2812965 -18.677128 -26.731775 -2600.1878 0 1473500 -2600.1878 -2600.1878 -19.933427 -25.030862 -11.201719 -23.567701 -2600.1878 0 1473600 -2600.1878 -2600.1878 0.54091587 0.82590732 -3.0592037 3.856044 -2600.1878 0 1473687 -2600.1878 -2600.1878 0.27022231 0.71643877 0.16426807 -0.070039908 -2600.1878 0 Loop time of 2.20738 on 1 procs for 578 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 = -2600.0985927 -2600.18784665 -2600.18784665 Force two-norm initial, final = 20.4558 0.000495318 Force max component initial, final = 18.8048 0.000479095 Final line search alpha, max atom move = 1 0.000479095 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 65.10 Neigh | 0.47231 | 0.47231 | 0.47231 | 0.0 | 21.40 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 5.13 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.03 Other | | 0.1839 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 208 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 : 1473687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473687 -2599.0568 -2599.0568 8570.0255 -4133.2077 4650.8529 25192.431 -2599.0568 0 1473700 -2599.1166 -2599.1166 6362.3175 7023.984 6038.3927 6024.5758 -2599.1166 0 1473800 -2599.1292 -2599.1292 -419.7939 -1413.5533 458.69597 -304.52438 -2599.1292 0 1473900 -2599.1296 -2599.1296 -8.7278164 -6.1249364 -10.246845 -9.8116681 -2599.1296 0 1474000 -2599.1296 -2599.1296 9.8722477 35.57844 -10.38335 4.4216532 -2599.1296 0 1474100 -2599.1296 -2599.1296 -3.4242904 -11.028738 3.2746841 -2.5188171 -2599.1296 0 1474200 -2599.1296 -2599.1296 0.0069072108 -0.004799647 0.019474951 0.0060463285 -2599.1296 0 1474272 -2599.1296 -2599.1296 0.02310739 0.029628039 0.040825855 -0.0011317239 -2599.1296 0 Loop time of 2.19323 on 1 procs for 585 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 = -2599.05683497 -2599.12959843 -2599.12959843 Force two-norm initial, final = 18.2985 3.38107e-05 Force max component initial, final = 16.8447 2.73049e-05 Final line search alpha, max atom move = 1 2.73049e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.531 | 1.531 | 1.531 | 0.0 | 69.80 Neigh | 0.36627 | 0.36627 | 0.36627 | 0.0 | 16.70 Comm | 0.075015 | 0.075015 | 0.075015 | 0.0 | 3.42 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.04 Other | | 0.22 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 170 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 : 1474272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474272 -2598.1894 -2598.1894 7291.9492 -3160.1706 3755.8845 21280.134 -2598.1894 0 1474300 -2598.2379 -2598.2379 -526.66766 1747.9006 -2903.2513 -424.65221 -2598.2379 0 1474400 -2598.2412 -2598.2412 577.12881 863.13721 1117.8963 -249.6471 -2598.2412 0 1474500 -2598.2413 -2598.2413 17.761722 49.257487 6.5200283 -2.4923479 -2598.2413 0 1474600 -2598.2413 -2598.2413 0.12228803 0.11205561 0.054721549 0.20008694 -2598.2413 0 1474700 -2598.2413 -2598.2413 0.24751621 -0.098661651 0.74336223 0.097848057 -2598.2413 0 1474800 -2598.2413 -2598.2413 0.11320032 0.073766065 0.24288513 0.022949755 -2598.2413 0 1474900 -2598.2413 -2598.2413 0.25483826 0.067953971 0.51525058 0.18131021 -2598.2413 0 1474935 -2598.2413 -2598.2413 -0.10116975 -0.11956594 0.064918192 -0.2488615 -2598.2413 0 Loop time of 2.31669 on 1 procs for 663 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 = -2598.18941054 -2598.24128869 -2598.24128869 Force two-norm initial, final = 15.3946 0.000283756 Force max component initial, final = 14.2332 0.000166447 Final line search alpha, max atom move = 1 0.000166447 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 67.05 Neigh | 0.34727 | 0.34727 | 0.34727 | 0.0 | 14.99 Comm | 0.18918 | 0.18918 | 0.18918 | 0.0 | 8.17 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.04 Other | | 0.2259 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 136 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 : 1474935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474935 -2597.5194 -2597.5194 5387.3613 -2614.0061 2678.2237 16097.866 -2597.5194 0 1475000 -2597.5501 -2597.5501 -498.074 -682.52055 -120.96782 -690.73363 -2597.5501 0 1475100 -2597.5508 -2597.5508 -24.397888 -8.9099075 -22.769765 -41.51399 -2597.5508 0 1475200 -2597.5508 -2597.5508 -12.810726 -27.912109 -0.92645011 -9.5936191 -2597.5508 0 1475300 -2597.5508 -2597.5508 -1.0040091 0.29846004 -0.86088878 -2.4495986 -2597.5508 0 1475400 -2597.5508 -2597.5508 -0.53663697 3.3103485 -5.4087343 0.48847486 -2597.5508 0 1475500 -2597.5508 -2597.5508 0.046765238 -0.040923218 -0.09288854 0.27410747 -2597.5508 0 1475600 -2597.5508 -2597.5508 -0.049111027 -0.078820998 -0.037714168 -0.030797914 -2597.5508 0 1475700 -2597.5508 -2597.5508 -0.00012761789 -9.5794513e-05 -0.00015304096 -0.00013401819 -2597.5508 0 1475800 -2597.5508 -2597.5508 -3.1067814e-06 -2.0456472e-06 -3.058672e-06 -4.216025e-06 -2597.5508 0 1475814 -2597.5508 -2597.5508 2.2899835e-07 2.8609489e-07 1.9597585e-07 2.0492432e-07 -2597.5508 0 Loop time of 3.05771 on 1 procs for 879 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 = -2597.51940115 -2597.55078276 -2597.55078276 Force two-norm initial, final = 11.6727 3.58132e-10 Force max component initial, final = 10.7699 1.91453e-10 Final line search alpha, max atom move = 1 1.91453e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3002 | 2.3002 | 2.3002 | 0.0 | 75.23 Neigh | 0.34331 | 0.34331 | 0.34331 | 0.0 | 11.23 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 4.32 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.04 Other | | 0.2809 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 181 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 : 1475814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475814 -2597.0566 -2597.0566 3662.2573 -1932.3931 1862.6731 11056.492 -2597.0566 0 1475900 -2597.0715 -2597.0715 0.18136424 -79.546681 293.79497 -213.7042 -2597.0715 0 1476000 -2597.0716 -2597.0716 -2.4352529 4.6075205 -0.0099116005 -11.903368 -2597.0716 0 1476100 -2597.0716 -2597.0716 -9.566548 -5.4067998 -29.046244 5.7533999 -2597.0716 0 1476200 -2597.0716 -2597.0716 -8.9631232 -4.9271842 -7.890599 -14.071587 -2597.0716 0 1476300 -2597.0716 -2597.0716 -0.12033808 0.20959894 -0.8724901 0.30187693 -2597.0716 0 1476400 -2597.0716 -2597.0716 -0.01154391 0.00066059981 -0.028979083 -0.006313248 -2597.0716 0 1476500 -2597.0716 -2597.0716 -8.049697e-06 -6.8034466e-06 -3.6013911e-05 1.8668266e-05 -2597.0716 0 1476514 -2597.0716 -2597.0716 -1.9469856e-07 1.0947522e-07 -1.8582138e-06 1.1646429e-06 -2597.0716 0 Loop time of 2.2103 on 1 procs for 700 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 = -2597.05664403 -2597.07162058 -2597.07162058 Force two-norm initial, final = 8.0378 2.09319e-09 Force max component initial, final = 7.39868 1.24362e-09 Final line search alpha, max atom move = 1 1.24362e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7283 | 1.7283 | 1.7283 | 0.0 | 78.19 Neigh | 0.19111 | 0.19111 | 0.19111 | 0.0 | 8.65 Comm | 0.094187 | 0.094187 | 0.094187 | 0.0 | 4.26 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.1957 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 148 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 : 1476514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476514 -2596.8045 -2596.8045 2135.1565 -903.20304 1019.6937 6288.9787 -2596.8045 0 1476600 -2596.809 -2596.809 76.96277 263.07836 -182.34943 150.15939 -2596.809 0 1476700 -2596.8092 -2596.8092 2.1315268 5.8853719 3.0052205 -2.496012 -2596.8092 0 1476800 -2596.8092 -2596.8092 0.35691218 -1.9143502 13.537758 -10.552671 -2596.8092 0 1476900 -2596.8092 -2596.8092 -0.16276482 -0.072956456 -0.41943551 0.0040975126 -2596.8092 0 1476923 -2596.8092 -2596.8092 -0.33666267 -1.3066993 0.19070103 0.10601028 -2596.8092 0 Loop time of 1.02726 on 1 procs for 409 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 = -2596.80451538 -2596.80918394 -2596.80918394 Force two-norm initial, final = 4.53223 0.000916727 Force max component initial, final = 4.209 0.000874614 Final line search alpha, max atom move = 1 0.000874614 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68305 | 0.68305 | 0.68305 | 0.0 | 66.49 Neigh | 0.21328 | 0.21328 | 0.21328 | 0.0 | 20.76 Comm | 0.034974 | 0.034974 | 0.034974 | 0.0 | 3.40 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.09535 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 126 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 : 1476923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476923 -2596.763 -2596.763 376.0262 -174.19234 181.53887 1120.7321 -2596.763 0 1477000 -2596.7632 -2596.7632 -25.485015 -71.104354 -7.6297899 2.2790981 -2596.7632 0 1477100 -2596.7632 -2596.7632 -1.1685205 -0.71005766 -0.86467598 -1.9308278 -2596.7632 0 1477200 -2596.7632 -2596.7632 -0.82499299 -1.3813902 -0.38721002 -0.70637871 -2596.7632 0 1477300 -2596.7632 -2596.7632 0.00064916954 -0.006351377 0.018711049 -0.010412163 -2596.7632 0 1477373 -2596.7632 -2596.7632 -0.00052701637 -0.00081173638 -0.00059705209 -0.00017226063 -2596.7632 0 Loop time of 0.953309 on 1 procs for 450 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 = -2596.76302961 -2596.76318368 -2596.76318368 Force two-norm initial, final = 0.810112 6.84961e-07 Force max component initial, final = 0.750132 5.43323e-07 Final line search alpha, max atom move = 1 5.43323e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72621 | 0.72621 | 0.72621 | 0.0 | 76.18 Neigh | 0.086143 | 0.086143 | 0.086143 | 0.0 | 9.04 Comm | 0.047474 | 0.047474 | 0.047474 | 0.0 | 4.98 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.09281 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477373 -2596.932 -2596.932 -1374.2855 565.00434 -659.21743 -4028.6433 -2596.932 0 1477400 -2596.9337 -2596.9337 17.315676 32.248168 27.084681 -7.3858201 -2596.9337 0 1477500 -2596.9339 -2596.9339 -15.78869 -12.733651 -13.911545 -20.720873 -2596.9339 0 1477600 -2596.9339 -2596.9339 3.8950653 -1.029338 -10.250096 22.96463 -2596.9339 0 1477700 -2596.9339 -2596.9339 2.0880879 -5.2509213 12.171294 -0.65610925 -2596.9339 0 1477800 -2596.9339 -2596.9339 -0.97465706 -0.96085879 -2.7076293 0.74451695 -2596.9339 0 1477900 -2596.9339 -2596.9339 0.0018609044 0.0086758509 0.0067652128 -0.0098583505 -2596.9339 0 1478000 -2596.9339 -2596.9339 6.5929572e-05 -0.00016495377 -0.00014287807 0.00050562056 -2596.9339 0 1478022 -2596.9339 -2596.9339 2.5879646e-05 -9.9449785e-07 -1.5341095e-05 9.3974532e-05 -2596.9339 0 Loop time of 1.9778 on 1 procs for 649 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 = -2596.93197591 -2596.93386578 -2596.93386578 Force two-norm initial, final = 2.89336 1.47769e-07 Force max component initial, final = 2.69651 6.29004e-08 Final line search alpha, max atom move = 1 6.29004e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5335 | 1.5335 | 1.5335 | 0.0 | 77.53 Neigh | 0.16036 | 0.16036 | 0.16036 | 0.0 | 8.11 Comm | 0.092907 | 0.092907 | 0.092907 | 0.0 | 4.70 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.04 Other | | 0.1901 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478022 -2597.3116 -2597.3116 -2724.016 1582.0219 -1374.0854 -8379.9845 -2597.3116 0 1478100 -2597.3207 -2597.3207 193.60808 365.64646 94.139508 121.03826 -2597.3207 0 1478200 -2597.3208 -2597.3208 23.056374 28.353874 13.955018 26.86023 -2597.3208 0 1478300 -2597.3208 -2597.3208 1.2382615 10.435271 -7.2568645 0.53637834 -2597.3208 0 1478400 -2597.3208 -2597.3208 -0.077520496 2.7202347 0.54098928 -3.4937855 -2597.3208 0 1478500 -2597.3208 -2597.3208 -0.25067882 -0.61709982 0.0052152001 -0.14015184 -2597.3208 0 1478582 -2597.3208 -2597.3208 0.0045345353 -0.027482506 0.017961277 0.023124835 -2597.3208 0 Loop time of 1.49228 on 1 procs for 560 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 = -2597.31159574 -2597.32084903 -2597.32084903 Force two-norm initial, final = 6.10195 2.70447e-05 Force max component initial, final = 5.60869 1.83914e-05 Final line search alpha, max atom move = 1 1.83914e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 67.43 Neigh | 0.24312 | 0.24312 | 0.24312 | 0.0 | 16.29 Comm | 0.057646 | 0.057646 | 0.057646 | 0.0 | 3.86 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.05 Other | | 0.1844 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478582 -2597.8992 -2597.8992 -4464.4687 1946.9474 -2115.7338 -13224.62 -2597.8992 0 1478600 -2597.9184 -2597.9184 -242.99927 -575.52715 270.51214 -423.98281 -2597.9184 0 1478700 -2597.9216 -2597.9216 41.152734 42.026457 24.101372 57.330373 -2597.9216 0 1478800 -2597.9217 -2597.9217 11.934254 15.977458 2.9098871 16.915417 -2597.9217 0 1478900 -2597.9217 -2597.9217 0.43424589 2.2047399 -2.7939316 1.8919294 -2597.9217 0 1479000 -2597.9217 -2597.9217 -0.5334237 -0.40500702 -0.86139047 -0.3338736 -2597.9217 0 1479100 -2597.9217 -2597.9217 -0.90073118 -0.4593377 -0.058865065 -2.1839908 -2597.9217 0 1479200 -2597.9217 -2597.9217 0.34890623 0.92330145 0.37168315 -0.2482659 -2597.9217 0 1479300 -2597.9217 -2597.9217 0.27012137 0.31750189 0.27486503 0.2179972 -2597.9217 0 1479400 -2597.9217 -2597.9217 -0.072474157 -0.24537261 -0.0032850035 0.031235141 -2597.9217 0 1479500 -2597.9217 -2597.9217 -0.00028642119 -0.00020555976 -0.00029497887 -0.00035872494 -2597.9217 0 1479600 -2597.9217 -2597.9217 -1.4209403e-05 0.00018532075 -0.00013152242 -9.6426535e-05 -2597.9217 0 1479617 -2597.9217 -2597.9217 7.9011217e-06 -8.946078e-06 8.0712669e-05 -4.8063226e-05 -2597.9217 0 Loop time of 2.17016 on 1 procs for 1035 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 = -2597.89924993 -2597.92166542 -2597.92166542 Force two-norm initial, final = 9.53959 6.38251e-08 Force max component initial, final = 8.85018 5.40055e-08 Final line search alpha, max atom move = 1 5.40055e-08 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 73.71 Neigh | 0.24484 | 0.24484 | 0.24484 | 0.0 | 11.28 Comm | 0.092272 | 0.092272 | 0.092272 | 0.0 | 4.25 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.07 Other | | 0.2316 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 Neighbor list builds = 173 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 : 1479617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479617 -2598.6878 -2598.6878 -5861.3109 2731.1441 -2853.8388 -17461.238 -2598.6878 0 1479700 -2598.7269 -2598.7269 -1045.5661 -893.05933 -1188.8135 -1054.8255 -2598.7269 0 1479800 -2598.7274 -2598.7274 -352.49566 -415.3446 4.223615 -646.366 -2598.7274 0 1479900 -2598.7275 -2598.7275 -0.41394997 -2.3570085 1.8642451 -0.74908647 -2598.7275 0 1480000 -2598.7275 -2598.7275 0.22831631 0.90350107 -1.5558832 1.3373311 -2598.7275 0 1480100 -2598.7275 -2598.7275 -0.019581337 -0.0034127774 -0.083709 0.028377766 -2598.7275 0 1480123 -2598.7275 -2598.7275 0.0098065292 0.051877072 0.028802398 -0.051259882 -2598.7275 0 Loop time of 1.28268 on 1 procs for 506 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 = -2598.68782756 -2598.72745372 -2598.72745372 Force two-norm initial, final = 12.6151 8.3519e-05 Force max component initial, final = 11.6833 3.47007e-05 Final line search alpha, max atom move = 1 3.47007e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83875 | 0.83875 | 0.83875 | 0.0 | 65.39 Neigh | 0.22243 | 0.22243 | 0.22243 | 0.0 | 17.34 Comm | 0.09746 | 0.09746 | 0.09746 | 0.0 | 7.60 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.04 Other | | 0.1233 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 172 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 : 1480123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480123 -2599.659 -2599.659 -7182.8068 3255.5256 -3735.5792 -21068.367 -2599.659 0 1480200 -2599.7173 -2599.7173 462.97812 422.29006 210.27262 756.37169 -2599.7173 0 1480300 -2599.7178 -2599.7178 21.388805 -4.3024824 61.514362 6.9545338 -2599.7178 0 1480400 -2599.7178 -2599.7178 -5.9126883 -4.4622395 -18.768709 5.4928841 -2599.7178 0 1480500 -2599.7178 -2599.7178 5.3103918 19.241335 -3.5977013 0.28754198 -2599.7178 0 1480600 -2599.7178 -2599.7178 0.040299145 0.012206239 2.2040408 -2.0953496 -2599.7178 0 1480700 -2599.7178 -2599.7178 -0.74721033 -1.2459301 0.25458034 -1.2502812 -2599.7178 0 1480800 -2599.7178 -2599.7178 -0.29523904 -0.24433209 -0.37778746 -0.26359758 -2599.7178 0 1480900 -2599.7178 -2599.7178 0.00042779138 -0.0029738493 0.0033111607 0.00094606271 -2599.7178 0 1481000 -2599.7178 -2599.7178 6.3163961e-05 0.00015497845 -4.5255523e-05 7.976896e-05 -2599.7178 0 1481100 -2599.7178 -2599.7178 9.2208921e-06 6.9599694e-06 1.4786257e-05 5.9164495e-06 -2599.7178 0 1481200 -2599.7178 -2599.7178 4.8871313e-07 6.1078615e-07 1.7157315e-08 8.3819591e-07 -2599.7178 0 1481221 -2599.7178 -2599.7178 -4.1995636e-08 3.1841113e-07 1.1538254e-07 -5.5978058e-07 -2599.7178 0 Loop time of 3.60255 on 1 procs for 1098 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 = -2599.65899355 -2599.71784135 -2599.71784135 Force two-norm initial, final = 15.2525 4.40145e-10 Force max component initial, final = 14.0934 3.74468e-10 Final line search alpha, max atom move = 1 3.74468e-10 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6589 | 2.6589 | 2.6589 | 0.0 | 73.81 Neigh | 0.38573 | 0.38573 | 0.38573 | 0.0 | 10.71 Comm | 0.17705 | 0.17705 | 0.17705 | 0.0 | 4.91 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.04 Other | | 0.3791 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62740 ave 62740 max 62740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62740 Ave neighs/atom = 540.862 Neighbor list builds = 188 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 : 1481221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481221 -2600.7756 -2600.7756 -8139.7489 3831.0328 -4495.3869 -23754.893 -2600.7756 0 1481300 -2600.8506 -2600.8506 -1894.5628 -1389.7019 -1366.3143 -2927.6721 -2600.8506 0 1481400 -2600.8517 -2600.8517 99.14706 184.99483 -115.17614 227.6225 -2600.8517 0 1481500 -2600.8517 -2600.8517 -2.7323822 -5.0522169 -5.2913188 2.1463892 -2600.8517 0 1481600 -2600.8517 -2600.8517 1.448885 0.42849578 -0.6705161 4.5886755 -2600.8517 0 1481700 -2600.8517 -2600.8517 0.2752265 0.034082279 0.035174425 0.75642281 -2600.8517 0 1481800 -2600.8517 -2600.8517 0.0024492486 0.0021703925 0.00069971019 0.0044776432 -2600.8517 0 1481900 -2600.8517 -2600.8517 1.1369844e-06 -0.00016942688 0.00012915248 4.3685353e-05 -2600.8517 0 1482000 -2600.8517 -2600.8517 -1.701259e-07 -1.316381e-06 -6.3901843e-07 1.4450217e-06 -2600.8517 0 1482007 -2600.8517 -2600.8517 4.879726e-07 1.0170175e-06 1.1055742e-07 3.3634292e-07 -2600.8517 0 Loop time of 2.44319 on 1 procs for 786 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 = -2600.77558992 -2600.85171671 -2600.85171671 Force two-norm initial, final = 17.2461 7.76531e-10 Force max component initial, final = 15.8858 6.79825e-10 Final line search alpha, max atom move = 1 6.79825e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 73.90 Neigh | 0.2959 | 0.2959 | 0.2959 | 0.0 | 12.11 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 4.91 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.04 Other | | 0.2204 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 214 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 : 1482007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482007 -2601.9691 -2601.9691 -8364.9853 4515.4763 -5027.4537 -24582.979 -2601.9691 0 1482100 -2602.0522 -2602.0522 -262.03089 -795.97268 446.15269 -436.27266 -2602.0522 0 1482200 -2602.0526 -2602.0526 -247.85304 -298.81354 24.33524 -469.08081 -2602.0526 0 1482300 -2602.0526 -2602.0526 18.594836 28.403935 -29.293196 56.673768 -2602.0526 0 1482400 -2602.0526 -2602.0526 0.38511202 -8.0190828 4.4997082 4.6747107 -2602.0526 0 1482500 -2602.0526 -2602.0526 0.077351512 0.72000476 -1.1021987 0.61424844 -2602.0526 0 1482600 -2602.0526 -2602.0526 -0.13985465 -0.0034354218 -0.13970088 -0.27642765 -2602.0526 0 1482700 -2602.0526 -2602.0526 -0.0075070671 5.8828187e-05 -0.0081227112 -0.014457318 -2602.0526 0 1482800 -2602.0526 -2602.0526 0.00010462733 -6.9190338e-05 -1.6494025e-05 0.00039956634 -2602.0526 0 1482833 -2602.0526 -2602.0526 -1.6036738e-05 -5.7157939e-05 -4.2193192e-05 5.1240919e-05 -2602.0526 0 Loop time of 3.12348 on 1 procs for 826 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 = -2601.96908376 -2602.05260631 -2602.05260631 Force two-norm initial, final = 17.9703 5.88748e-08 Force max component initial, final = 16.4341 3.81929e-08 Final line search alpha, max atom move = 1 3.81929e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2066 | 2.2066 | 2.2066 | 0.0 | 70.65 Neigh | 0.39827 | 0.39827 | 0.39827 | 0.0 | 12.75 Comm | 0.14066 | 0.14066 | 0.14066 | 0.0 | 4.50 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.04 Other | | 0.3765 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 540.931 Neighbor list builds = 208 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 : 1482833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482833 -2603.1109 -2603.1109 -7856.3192 4907.1841 -5479.5018 -22996.64 -2603.1109 0 1482900 -2603.1835 -2603.1835 -776.07707 -1489.6983 -463.91289 -374.61999 -2603.1835 0 1483000 -2603.1851 -2603.1851 -23.425411 -44.417925 15.315563 -41.17387 -2603.1851 0 1483100 -2603.1851 -2603.1851 13.54251 52.784589 13.337821 -25.49488 -2603.1851 0 1483200 -2603.1851 -2603.1851 -1.5075106 -2.352282 0.33758343 -2.5078333 -2603.1851 0 1483300 -2603.1851 -2603.1851 -0.5288835 0.10288455 -0.92047356 -0.76906149 -2603.1851 0 1483400 -2603.1851 -2603.1851 0.0072567359 0.028330425 -0.021991446 0.01543123 -2603.1851 0 1483500 -2603.1851 -2603.1851 0.00070272922 0.00012199841 -0.001195409 0.0031815982 -2603.1851 0 1483600 -2603.1851 -2603.1851 6.5202447e-07 1.2961245e-05 9.8411473e-06 -2.0846318e-05 -2603.1851 0 1483625 -2603.1851 -2603.1851 -1.2677958e-07 1.0668036e-07 -2.5511841e-07 -2.3190069e-07 -2603.1851 0 Loop time of 2.19805 on 1 procs for 792 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 = -2603.1109475 -2603.18512764 -2603.18512764 Force two-norm initial, final = 17.0092 2.46904e-10 Force max component initial, final = 15.3685 1.70459e-10 Final line search alpha, max atom move = 1 1.70459e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 66.01 Neigh | 0.43883 | 0.43883 | 0.43883 | 0.0 | 19.96 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 5.36 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.04 Other | | 0.1895 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 164 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 : 1483625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483625 -2604.0102 -2604.0102 -6066.3064 5140.89 -5565.0968 -17774.712 -2604.0102 0 1483700 -2604.054 -2604.054 76.356715 525.41703 -502.62427 206.27738 -2604.054 0 1483800 -2604.0546 -2604.0546 154.04043 105.48368 106.93072 249.70689 -2604.0546 0 1483900 -2604.0547 -2604.0547 -3.3081038 -5.6707749 -3.8881972 -0.36533942 -2604.0547 0 1484000 -2604.0547 -2604.0547 0.24884332 -4.4245575 3.1545562 2.0165313 -2604.0547 0 1484100 -2604.0547 -2604.0547 0.033864515 -0.10325325 0.10928437 0.095562422 -2604.0547 0 1484200 -2604.0547 -2604.0547 0.044509451 -0.10075973 0.15037851 0.083909579 -2604.0547 0 1484300 -2604.0547 -2604.0547 0.0013885224 0.0033357016 -0.0016297816 0.0024596471 -2604.0547 0 1484400 -2604.0547 -2604.0547 -0.00023418037 -0.00022743409 -0.00024210776 -0.00023299925 -2604.0547 0 1484457 -2604.0547 -2604.0547 4.5776894e-06 1.4528229e-06 3.0133351e-05 -1.7853106e-05 -2604.0547 0 Loop time of 2.27391 on 1 procs for 832 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 = -2604.01021493 -2604.05466067 -2604.05466067 Force two-norm initial, final = 13.574 2.38449e-08 Force max component initial, final = 11.8751 2.01297e-08 Final line search alpha, max atom move = 1 2.01297e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6734 | 1.6734 | 1.6734 | 0.0 | 73.59 Neigh | 0.27328 | 0.27328 | 0.27328 | 0.0 | 12.02 Comm | 0.092213 | 0.092213 | 0.092213 | 0.0 | 4.06 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.04 Other | | 0.2339 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 164 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 : 1484457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484457 -2604.4237 -2604.4237 -2623.9126 5255.225 -5086.9173 -8040.0454 -2604.4237 0 1484500 -2604.4327 -2604.4327 578.62066 242.06073 864.495 629.30626 -2604.4327 0 1484600 -2604.433 -2604.433 -36.484649 5.0560234 -17.191426 -97.318543 -2604.433 0 1484700 -2604.433 -2604.433 0.23203082 3.3187107 -3.320405 0.69778683 -2604.433 0 1484800 -2604.433 -2604.433 -0.97350156 -7.4784145 0.21111902 4.3467908 -2604.433 0 1484900 -2604.433 -2604.433 1.5555449 3.5242872 0.99008711 0.1522603 -2604.433 0 1485000 -2604.433 -2604.433 -6.4284225e-05 -0.00082071921 0.00022486234 0.0004030042 -2604.433 0 1485100 -2604.433 -2604.433 -3.4509816e-06 -1.6845684e-05 -4.254008e-06 1.0746747e-05 -2604.433 0 1485137 -2604.433 -2604.433 4.3088507e-06 2.2395738e-05 -3.4843409e-05 2.5374223e-05 -2604.433 0 Loop time of 2.01021 on 1 procs for 680 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 = -2604.4236878 -2604.43304552 -2604.43304552 Force two-norm initial, final = 7.50787 3.26455e-08 Force max component initial, final = 5.37026 2.3274e-08 Final line search alpha, max atom move = 1 2.3274e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5251 | 1.5251 | 1.5251 | 0.0 | 75.87 Neigh | 0.19544 | 0.19544 | 0.19544 | 0.0 | 9.72 Comm | 0.081552 | 0.081552 | 0.081552 | 0.0 | 4.06 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.04 Other | | 0.2071 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485137 -2604.1471 -2604.1471 2121.4302 4841.32 -4155.4451 5678.4157 -2604.1471 0 1485200 -2604.1515 -2604.1515 -105.64857 -576.19308 235.80865 23.438733 -2604.1515 0 1485300 -2604.1516 -2604.1516 -1.864341 3.0609709 -6.8755287 -1.7784651 -2604.1516 0 1485400 -2604.1516 -2604.1516 2.7717357 -0.76301926 0.992523 8.0857034 -2604.1516 0 1485500 -2604.1516 -2604.1516 -0.12878478 -0.11540827 -0.36171175 0.09076569 -2604.1516 0 1485600 -2604.1516 -2604.1516 -0.80015731 -0.67864267 -1.1891766 -0.53265268 -2604.1516 0 1485700 -2604.1516 -2604.1516 0.53868788 0.31742659 0.65137274 0.64726431 -2604.1516 0 1485800 -2604.1516 -2604.1516 0.062394453 0.056210225 0.063823347 0.067149787 -2604.1516 0 1485900 -2604.1516 -2604.1516 0.0049442775 -0.0023158178 0.0077089467 0.0094397036 -2604.1516 0 1486000 -2604.1516 -2604.1516 0.00021776436 -0.0033466282 0.0019467139 0.0020532074 -2604.1516 0 1486100 -2604.1516 -2604.1516 0.0011861079 0.0017505481 -0.00077035744 0.002578133 -2604.1516 0 1486200 -2604.1516 -2604.1516 0.00099376296 0.0013106645 -0.00026749858 0.0019381229 -2604.1516 0 1486300 -2604.1516 -2604.1516 3.0232284e-07 2.0383857e-07 1.0562708e-06 -3.5314081e-07 -2604.1516 0 1486355 -2604.1516 -2604.1516 6.9002951e-08 -1.2616566e-07 5.4998774e-07 -2.1681323e-07 -2604.1516 0 Loop time of 2.43993 on 1 procs for 1218 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 = -2604.14712011 -2604.15158266 -2604.15158266 Force two-norm initial, final = 5.8639 4.17184e-10 Force max component initial, final = 3.79248 3.67388e-10 Final line search alpha, max atom move = 1 3.67388e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 78.88 Neigh | 0.14378 | 0.14378 | 0.14378 | 0.0 | 5.89 Comm | 0.10834 | 0.10834 | 0.10834 | 0.0 | 4.44 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.06 Other | | 0.2615 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486355 -2603.1494 -2603.1494 7516.7555 4074.5032 -2572.0264 21047.79 -2603.1494 0 1486400 -2603.2015 -2603.2015 -1517.1479 323.06482 -3572.7463 -1301.7621 -2603.2015 0 1486500 -2603.2035 -2603.2035 -24.083831 -78.080007 15.487403 -9.6588884 -2603.2035 0 1486600 -2603.2035 -2603.2035 -7.971001 -0.59126873 -4.4027329 -18.919001 -2603.2035 0 1486700 -2603.2035 -2603.2035 -5.4574305 -9.2735218 -15.147999 8.0492295 -2603.2035 0 1486800 -2603.2035 -2603.2035 -2.6476435 -0.9136876 -2.3988148 -4.6304279 -2603.2035 0 1486900 -2603.2035 -2603.2035 -0.48034076 -0.8255202 -0.093168373 -0.52233372 -2603.2035 0 1487000 -2603.2035 -2603.2035 -0.0026958609 -0.0020110157 -0.0042052377 -0.0018713292 -2603.2035 0 1487066 -2603.2035 -2603.2035 -7.2852177e-05 -7.2816408e-05 -7.423866e-05 -7.1501465e-05 -2603.2035 0 Loop time of 1.30732 on 1 procs for 711 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.14942083 -2603.20347483 -2603.20347483 Force two-norm initial, final = 15.2575 1.67219e-07 Force max component initial, final = 14.0583 4.96008e-08 Final line search alpha, max atom move = 1 4.96008e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95428 | 0.95428 | 0.95428 | 0.0 | 72.99 Neigh | 0.16041 | 0.16041 | 0.16041 | 0.0 | 12.27 Comm | 0.050936 | 0.050936 | 0.050936 | 0.0 | 3.90 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.1408 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 148 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 : 1487066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487066 -2601.6176 -2601.6176 11730.553 2573.9222 -1180.8651 33798.601 -2601.6176 0 1487100 -2601.7408 -2601.7408 3362.3981 4841.9927 1834.0655 3411.1361 -2601.7408 0 1487200 -2601.7503 -2601.7503 133.72186 -62.392128 322.35098 141.20674 -2601.7503 0 1487300 -2601.7505 -2601.7505 -62.972957 -17.03896 -105.92679 -65.953127 -2601.7505 0 1487400 -2601.7506 -2601.7506 0.22940071 -1.2458273 -0.53514376 2.4691732 -2601.7506 0 1487500 -2601.7506 -2601.7506 1.5478944 -1.9039348 7.7907212 -1.2431031 -2601.7506 0 1487544 -2601.7506 -2601.7506 0.037673808 0.39025527 -0.20064409 -0.076589752 -2601.7506 0 Loop time of 1.22353 on 1 procs for 478 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 = -2601.61756551 -2601.75055757 -2601.75055757 Force two-norm initial, final = 24.0242 0.000396478 Force max component initial, final = 22.5805 0.00026085 Final line search alpha, max atom move = 1 0.00026085 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78742 | 0.78742 | 0.78742 | 0.0 | 64.36 Neigh | 0.31152 | 0.31152 | 0.31152 | 0.0 | 25.46 Comm | 0.042511 | 0.042511 | 0.042511 | 0.0 | 3.47 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.04 Other | | 0.08145 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 194 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 : 1487544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487544 -2599.8354 -2599.8354 14126.494 769.23153 -61.358632 41671.608 -2599.8354 0 1487600 -2600.019 -2600.019 -4134.1594 -2669.1524 -4283.3673 -5449.9585 -2600.019 0 1487700 -2600.0292 -2600.0292 182.7687 72.933811 218.11369 257.25861 -2600.0292 0 1487800 -2600.0293 -2600.0293 -14.946978 -8.7212741 3.0710631 -39.190723 -2600.0293 0 1487900 -2600.0293 -2600.0293 1.3612937 1.4873172 1.4425572 1.1540068 -2600.0293 0 1488000 -2600.0293 -2600.0293 -1.6654148 -0.72562437 -3.9342768 -0.33634315 -2600.0293 0 1488100 -2600.0293 -2600.0293 0.27335936 0.15398831 -0.01588829 0.68197806 -2600.0293 0 1488126 -2600.0293 -2600.0293 0.16598956 0.28457611 0.25159882 -0.038206253 -2600.0293 0 Loop time of 1.65152 on 1 procs for 582 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 = -2599.83536889 -2600.02934992 -2600.02934992 Force two-norm initial, final = 29.5151 0.000340257 Force max component initial, final = 27.8514 0.000190312 Final line search alpha, max atom move = 1 0.000190312 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 68.24 Neigh | 0.29258 | 0.29258 | 0.29258 | 0.0 | 17.72 Comm | 0.063349 | 0.063349 | 0.063349 | 0.0 | 3.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.04 Other | | 0.1677 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 184 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 : 1488126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488126 -2598.0337 -2598.0337 14939.874 -591.36015 694.30449 44716.677 -2598.0337 0 1488200 -2598.2468 -2598.2468 110.57739 135.53992 369.07599 -172.88374 -2598.2468 0 1488300 -2598.2494 -2598.2494 6.4109683 26.668988 18.609689 -26.045772 -2598.2494 0 1488400 -2598.2495 -2598.2495 -6.7536289 -22.466662 35.089314 -32.883539 -2598.2495 0 1488500 -2598.2495 -2598.2495 -10.159411 -2.483041 4.2614661 -32.256657 -2598.2495 0 1488600 -2598.2495 -2598.2495 0.072198086 -5.8707442 6.8386751 -0.75133667 -2598.2495 0 1488700 -2598.2495 -2598.2495 0.36594544 1.9233215 -0.14660722 -0.67887796 -2598.2495 0 1488729 -2598.2495 -2598.2495 -0.083656641 -0.074014248 -0.039392406 -0.13756327 -2598.2495 0 Loop time of 1.73012 on 1 procs for 603 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 = -2598.03365015 -2598.24946498 -2598.24946498 Force two-norm initial, final = 31.6328 0.000111639 Force max component initial, final = 29.901 9.19793e-05 Final line search alpha, max atom move = 1 9.19793e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 60.54 Neigh | 0.39862 | 0.39862 | 0.39862 | 0.0 | 23.04 Comm | 0.099307 | 0.099307 | 0.099307 | 0.0 | 5.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.1838 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 256 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 : 1488729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488729 -2596.3461 -2596.3461 14472.62 -1443.8036 1024.5641 43837.1 -2596.3461 0 1488800 -2596.5461 -2596.5461 375.21621 1030.2768 -102.88665 198.25847 -2596.5461 0 1488900 -2596.5496 -2596.5496 205.03795 106.35031 -83.028399 591.79193 -2596.5496 0 1489000 -2596.5497 -2596.5497 -2.9359239 -2.4017034 -10.299282 3.8932131 -2596.5497 0 1489100 -2596.5497 -2596.5497 -0.15647374 1.8063182 -0.52850072 -1.7472387 -2596.5497 0 1489200 -2596.5497 -2596.5497 0.11426632 0.80843946 -0.78987177 0.32423128 -2596.5497 0 1489300 -2596.5497 -2596.5497 -0.047302063 0.48856471 -0.30440801 -0.32606289 -2596.5497 0 1489400 -2596.5497 -2596.5497 0.30399134 0.4245936 0.26082135 0.22655906 -2596.5497 0 1489500 -2596.5497 -2596.5497 0.002158465 0.010668448 -0.0022749493 -0.001918104 -2596.5497 0 1489600 -2596.5497 -2596.5497 8.1963138e-05 3.4580118e-05 8.1261016e-06 0.0002031832 -2596.5497 0 1489700 -2596.5497 -2596.5497 -2.698222e-06 -9.1782626e-06 -1.0036746e-05 1.1120343e-05 -2596.5497 0 1489800 -2596.5497 -2596.5497 2.3584813e-07 3.8455827e-06 5.0997874e-06 -8.2378257e-06 -2596.5497 0 1489900 -2596.5497 -2596.5497 -5.3237172e-08 -1.0105564e-07 -7.5096725e-07 6.9231137e-07 -2596.5497 0 1489983 -2596.5497 -2596.5497 2.180138e-08 -8.3663053e-09 2.2971859e-08 5.0798586e-08 -2596.5497 0 Loop time of 3.74823 on 1 procs for 1254 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 = -2596.34610256 -2596.54970168 -2596.54970168 Force two-norm initial, final = 30.9931 4.98122e-11 Force max component initial, final = 29.3282 3.39841e-11 Final line search alpha, max atom move = 1 3.39841e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7481 | 2.7481 | 2.7481 | 0.0 | 73.32 Neigh | 0.41109 | 0.41109 | 0.41109 | 0.0 | 10.97 Comm | 0.19135 | 0.19135 | 0.19135 | 0.0 | 5.11 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.04 Other | | 0.3957 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 205 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 : 1489983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489983 -2594.8366 -2594.8366 13310.545 -1989.123 1127.6417 40793.118 -2594.8366 0 1490000 -2594.9848 -2594.9848 1039.6978 -1712.4835 2069.0654 2762.5114 -2594.9848 0 1490100 -2595.0098 -2595.0098 -824.33679 -1264.6532 -1163.7639 -44.593282 -2595.0098 0 1490200 -2595.0101 -2595.0101 48.890603 -33.93569 132.12219 48.485305 -2595.0101 0 1490300 -2595.0102 -2595.0102 -13.144157 -0.53457241 -17.62564 -21.272257 -2595.0102 0 1490400 -2595.0102 -2595.0102 -4.6737974 -14.192184 -5.9950096 6.1658016 -2595.0102 0 1490500 -2595.0102 -2595.0102 0.14144212 0.51233506 1.2028689 -1.2908776 -2595.0102 0 1490600 -2595.0102 -2595.0102 -0.10707749 -0.049540286 -0.11737417 -0.15431802 -2595.0102 0 1490630 -2595.0102 -2595.0102 -0.18665037 -0.15352149 -0.15319893 -0.2532307 -2595.0102 0 Loop time of 1.82268 on 1 procs for 647 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 = -2594.83659469 -2595.01015733 -2595.01015733 Force two-norm initial, final = 28.8125 0.000274088 Force max component initial, final = 27.306 0.000169502 Final line search alpha, max atom move = 1 0.000169502 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 63.71 Neigh | 0.41108 | 0.41108 | 0.41108 | 0.0 | 22.55 Comm | 0.074123 | 0.074123 | 0.074123 | 0.0 | 4.07 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.04 Other | | 0.1753 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 229 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 : 1490630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490630 -2593.5369 -2593.5369 11525.643 -2284.575 1145.7652 35715.739 -2593.5369 0 1490700 -2593.6698 -2593.6698 -78.800304 417.03872 275.763 -929.20264 -2593.6698 0 1490800 -2593.6715 -2593.6715 -188.97927 -295.03755 -83.245918 -188.65434 -2593.6715 0 1490900 -2593.6715 -2593.6715 -15.351154 -18.287456 -10.75127 -17.014735 -2593.6715 0 1491000 -2593.6715 -2593.6715 -0.55430451 -2.0826543 0.82666587 -0.40692512 -2593.6715 0 1491100 -2593.6715 -2593.6715 0.56137633 0.58317937 3.3024752 -2.2015256 -2593.6715 0 1491159 -2593.6715 -2593.6715 -0.67461298 -0.86490279 -0.71225983 -0.44667633 -2593.6715 0 Loop time of 1.47653 on 1 procs for 529 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 = -2593.53694248 -2593.67152501 -2593.67152501 Force two-norm initial, final = 25.248 0.000896386 Force max component initial, final = 23.9195 0.000579541 Final line search alpha, max atom move = 1 0.000579541 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95667 | 0.95667 | 0.95667 | 0.0 | 64.79 Neigh | 0.3614 | 0.3614 | 0.3614 | 0.0 | 24.48 Comm | 0.046095 | 0.046095 | 0.046095 | 0.0 | 3.12 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.04 Other | | 0.1116 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 171 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 : 1491159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491159 -2592.4457 -2592.4457 9618.9801 -2366.8309 881.91744 30341.854 -2592.4457 0 1491200 -2592.5383 -2592.5383 2320.8114 -1145.1728 4450.4846 3657.1225 -2592.5383 0 1491300 -2592.5435 -2592.5435 -28.811241 -84.580834 -4.7130694 2.8601802 -2592.5435 0 1491400 -2592.5436 -2592.5436 -2.6447156 -6.0629303 3.076637 -4.9478536 -2592.5436 0 1491500 -2592.5436 -2592.5436 -5.3246126 -29.277582 30.329567 -17.025823 -2592.5436 0 1491600 -2592.5436 -2592.5436 1.63794 1.641168 0.94536662 2.3272855 -2592.5436 0 1491699 -2592.5436 -2592.5436 1.3688501 3.4686354 1.0475286 -0.4096136 -2592.5436 0 Loop time of 1.40966 on 1 procs for 540 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 = -2592.44573024 -2592.54359881 -2592.54359881 Force two-norm initial, final = 21.4544 0.00247467 Force max component initial, final = 20.3297 0.00232508 Final line search alpha, max atom move = 1 0.00232508 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97095 | 0.97095 | 0.97095 | 0.0 | 68.88 Neigh | 0.2732 | 0.2732 | 0.2732 | 0.0 | 19.38 Comm | 0.048652 | 0.048652 | 0.048652 | 0.0 | 3.45 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.05 Other | | 0.116 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 190 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 : 1491699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491699 -2591.5599 -2591.5599 7763.5974 -2211.2499 789.2047 24712.837 -2591.5599 0 1491700 -2591.5638 -2591.5638 -5533.5879 -6373.2104 -5573.3968 -4654.1565 -2591.5638 0 1491800 -2591.6256 -2591.6256 -953.58026 -234.09127 -815.29035 -1811.3592 -2591.6256 0 1491900 -2591.6258 -2591.6258 15.433944 21.006449 16.033697 9.2616863 -2591.6258 0 1492000 -2591.6258 -2591.6258 -31.361409 -56.083856 -50.311905 12.311533 -2591.6258 0 1492100 -2591.6259 -2591.6259 -3.0954267 -5.8556266 3.4710962 -6.9017497 -2591.6259 0 1492200 -2591.6259 -2591.6259 -0.15412534 -0.066068119 -0.071838735 -0.32446918 -2591.6259 0 1492258 -2591.6259 -2591.6259 -0.36378791 -0.37997934 -0.61659984 -0.094784553 -2591.6259 0 Loop time of 1.41401 on 1 procs for 559 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 = -2591.5599004 -2591.62585109 -2591.62585109 Force two-norm initial, final = 17.4876 0.000542869 Force max component initial, final = 16.5646 0.000413416 Final line search alpha, max atom move = 1 0.000413416 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92294 | 0.92294 | 0.92294 | 0.0 | 65.27 Neigh | 0.31508 | 0.31508 | 0.31508 | 0.0 | 22.28 Comm | 0.051693 | 0.051693 | 0.051693 | 0.0 | 3.66 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.05 Other | | 0.1235 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 202 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 : 1492258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492258 -2590.8723 -2590.8723 6137.437 -1644.561 711.61799 19345.254 -2590.8723 0 1492300 -2590.9114 -2590.9114 40.020061 67.775763 51.022029 1.2623908 -2590.9114 0 1492400 -2590.9129 -2590.9129 -80.064179 -134.92945 -108.24033 2.9772439 -2590.9129 0 1492500 -2590.9129 -2590.9129 23.675807 27.683029 13.478624 29.865769 -2590.9129 0 1492600 -2590.9129 -2590.9129 -4.4463456 -2.2173413 -2.3626305 -8.7590649 -2590.9129 0 1492700 -2590.9129 -2590.9129 -2.7576541 -3.8116566 -3.9422707 -0.51903516 -2590.9129 0 1492800 -2590.9129 -2590.9129 -0.038388892 0.17749028 -0.18931288 -0.10334408 -2590.9129 0 1492900 -2590.9129 -2590.9129 0.068406721 0.083281743 0.049479086 0.072459334 -2590.9129 0 1493000 -2590.9129 -2590.9129 -0.019985561 -0.029297366 -0.039720135 0.0090608175 -2590.9129 0 1493024 -2590.9129 -2590.9129 1.2740271e-05 -0.00050081204 0.00062804174 -8.9008886e-05 -2590.9129 0 Loop time of 2.05319 on 1 procs for 766 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 = -2590.87232477 -2590.91294936 -2590.91294936 Force two-norm initial, final = 13.6744 1.28568e-06 Force max component initial, final = 12.971 4.21202e-07 Final line search alpha, max atom move = 1 4.21202e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4259 | 1.4259 | 1.4259 | 0.0 | 69.45 Neigh | 0.36523 | 0.36523 | 0.36523 | 0.0 | 17.79 Comm | 0.060656 | 0.060656 | 0.060656 | 0.0 | 2.95 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.04 Other | | 0.2003 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 166 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 : 1493024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493024 -2590.3774 -2590.3774 4291.2758 -1443.6415 439.08904 13878.38 -2590.3774 0 1493100 -2590.3979 -2590.3979 72.366824 353.96951 -37.249339 -99.6197 -2590.3979 0 1493200 -2590.3986 -2590.3986 -13.837024 -29.50264 -9.6111583 -2.3972739 -2590.3986 0 1493300 -2590.3986 -2590.3986 4.8160915 -3.9192454 5.6826899 12.68483 -2590.3986 0 1493400 -2590.3986 -2590.3986 -4.242412 -7.3386535 -0.94675174 -4.4418308 -2590.3986 0 1493500 -2590.3986 -2590.3986 0.0078926669 0.013729843 0.015898388 -0.0059502302 -2590.3986 0 1493600 -2590.3986 -2590.3986 0.00033585356 8.478754e-05 0.0007819407 0.00014083245 -2590.3986 0 1493677 -2590.3986 -2590.3986 2.1630071e-05 2.0597391e-05 -8.2729347e-06 5.2565756e-05 -2590.3986 0 Loop time of 1.51502 on 1 procs for 653 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 = -2590.37736298 -2590.39863457 -2590.39863457 Force two-norm initial, final = 9.82332 5.60403e-08 Force max component initial, final = 9.3079 3.52546e-08 Final line search alpha, max atom move = 1 3.52546e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 71.28 Neigh | 0.18797 | 0.18797 | 0.18797 | 0.0 | 12.41 Comm | 0.052378 | 0.052378 | 0.052378 | 0.0 | 3.46 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.1938 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 132 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 : 1493677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493677 -2590.0678 -2590.0678 2641.7216 -982.48516 249.13498 8658.515 -2590.0678 0 1493700 -2590.0753 -2590.0753 -1860.4286 -1235.4935 -1969.7199 -2376.0725 -2590.0753 0 1493800 -2590.0762 -2590.0762 -56.140721 -42.137997 -88.734297 -37.549868 -2590.0762 0 1493900 -2590.0762 -2590.0762 -4.2027353 -5.80525 -1.9471913 -4.8557646 -2590.0762 0 1494000 -2590.0762 -2590.0762 2.6707618 1.405226 3.3501094 3.2569501 -2590.0762 0 1494100 -2590.0762 -2590.0762 0.66388116 1.0274209 0.46197041 0.50225213 -2590.0762 0 1494200 -2590.0762 -2590.0762 0.50789536 1.1105964 0.62625506 -0.2131654 -2590.0762 0 1494300 -2590.0762 -2590.0762 0.49821392 1.2205068 -0.065095634 0.3392306 -2590.0762 0 1494400 -2590.0762 -2590.0762 -0.13158502 -0.32945398 -0.39929597 0.3339949 -2590.0762 0 1494423 -2590.0762 -2590.0762 0.042667091 -0.038864064 0.076094633 0.090770703 -2590.0762 0 Loop time of 2.11065 on 1 procs for 746 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 = -2590.06780181 -2590.07618566 -2590.07618566 Force two-norm initial, final = 6.13101 0.000120365 Force max component initial, final = 5.80816 6.08893e-05 Final line search alpha, max atom move = 1 6.08893e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6099 | 1.6099 | 1.6099 | 0.0 | 76.28 Neigh | 0.21492 | 0.21492 | 0.21492 | 0.0 | 10.18 Comm | 0.088075 | 0.088075 | 0.088075 | 0.0 | 4.17 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.04 Other | | 0.1967 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 130 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 : 1494423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494423 -2589.9412 -2589.9412 1269.274 -159.71208 300.26774 3667.2664 -2589.9412 0 1494500 -2589.9426 -2589.9426 -17.821367 -26.509329 -28.270663 1.3158903 -2589.9426 0 1494600 -2589.9427 -2589.9427 -7.1864167 8.3312099 -0.17785993 -29.7126 -2589.9427 0 1494700 -2589.9427 -2589.9427 -0.27590753 0.97164105 -3.2676586 1.468295 -2589.9427 0 1494800 -2589.9427 -2589.9427 0.17829001 -0.16291 0.14255414 0.55522587 -2589.9427 0 1494900 -2589.9427 -2589.9427 0.021306197 0.069705616 0.044409361 -0.050196387 -2589.9427 0 1495000 -2589.9427 -2589.9427 0.041921037 0.045603252 0.036500525 0.043659334 -2589.9427 0 1495100 -2589.9427 -2589.9427 0.0073246997 -0.0045728978 0.011042008 0.015504989 -2589.9427 0 1495185 -2589.9427 -2589.9427 -2.0908095e-05 0.00032339377 0.0012618151 -0.0016479332 -2589.9427 0 Loop time of 2.24877 on 1 procs for 762 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 = -2589.94115769 -2589.94265559 -2589.94265559 Force two-norm initial, final = 2.58653 1.43846e-06 Force max component initial, final = 2.46031 1.10558e-06 Final line search alpha, max atom move = 1 1.10558e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 74.82 Neigh | 0.20472 | 0.20472 | 0.20472 | 0.0 | 9.10 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 4.69 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.04 Other | | 0.255 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495185 -2589.9961 -2589.9961 -400.2894 190.827 -47.480796 -1344.2144 -2589.9961 0 1495200 -2589.9963 -2589.9963 -225.56353 -118.22864 -541.82325 -16.638685 -2589.9963 0 1495300 -2589.9963 -2589.9963 6.6999505 8.2022401 -2.9503235 14.847935 -2589.9963 0 1495400 -2589.9963 -2589.9963 -3.8907956 -7.8607305 -2.3211428 -1.4905134 -2589.9963 0 1495500 -2589.9963 -2589.9963 -1.5397589 -2.2932019 -2.4959164 0.16984166 -2589.9963 0 1495600 -2589.9963 -2589.9963 0.00040769545 0.0022455767 -0.00074104101 -0.0002814494 -2589.9963 0 1495627 -2589.9963 -2589.9963 -0.00031776799 1.1056808e-05 -0.00042849571 -0.00053586506 -2589.9963 0 Loop time of 1.19169 on 1 procs for 442 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 = -2589.99611647 -2589.99633028 -2589.99633028 Force two-norm initial, final = 0.956439 9.51585e-07 Force max component initial, final = 0.901862 3.59523e-07 Final line search alpha, max atom move = 1 3.59523e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8323 | 0.8323 | 0.8323 | 0.0 | 69.84 Neigh | 0.15953 | 0.15953 | 0.15953 | 0.0 | 13.39 Comm | 0.032014 | 0.032014 | 0.032014 | 0.0 | 2.69 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.04 Other | | 0.1672 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495627 -2590.2322 -2590.2322 -1840.3898 722.94373 -96.183197 -6147.93 -2590.2322 0 1495700 -2590.2366 -2590.2366 -117.50901 -90.290486 -60.599068 -201.63748 -2590.2366 0 1495800 -2590.2367 -2590.2367 0.071949507 -5.8581474 20.400928 -14.326932 -2590.2367 0 1495900 -2590.2367 -2590.2367 -0.19010027 0.77980255 -0.6618041 -0.68829928 -2590.2367 0 1496000 -2590.2367 -2590.2367 0.41527345 -0.050073683 -0.99343913 2.2893332 -2590.2367 0 1496100 -2590.2367 -2590.2367 -0.0014199587 0.0016406752 0.0090258951 -0.014926447 -2590.2367 0 1496200 -2590.2367 -2590.2367 -0.00082042505 0.00075367845 -0.0024683875 -0.0007465661 -2590.2367 0 1496300 -2590.2367 -2590.2367 2.9961443e-06 6.1109998e-06 -1.6354174e-06 4.5128504e-06 -2590.2367 0 1496375 -2590.2367 -2590.2367 -8.4330578e-07 3.901143e-07 -1.357061e-06 -1.5629707e-06 -2590.2367 0 Loop time of 2.16249 on 1 procs for 748 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 = -2590.23220117 -2590.23669111 -2590.23669111 Force two-norm initial, final = 4.35489 1.44838e-09 Force max component initial, final = 4.1247 1.04861e-09 Final line search alpha, max atom move = 1 1.04861e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6718 | 1.6718 | 1.6718 | 0.0 | 77.31 Neigh | 0.16268 | 0.16268 | 0.16268 | 0.0 | 7.52 Comm | 0.081234 | 0.081234 | 0.081234 | 0.0 | 3.76 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.2457 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 1496375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496375 -2590.6531 -2590.6531 -3319.1904 1186.0658 -290.48506 -10853.152 -2590.6531 0 1496400 -2590.6659 -2590.6659 -1244.8516 -702.69022 -2033.409 -998.4554 -2590.6659 0 1496500 -2590.6672 -2590.6672 77.967601 467.86944 -647.50415 413.53751 -2590.6672 0 1496600 -2590.6673 -2590.6673 -23.40779 -48.646225 -18.432092 -3.1450536 -2590.6673 0 1496700 -2590.6673 -2590.6673 7.5696543 19.393363 3.4115727 -0.095972672 -2590.6673 0 1496800 -2590.6673 -2590.6673 -1.3355482 -0.46041703 -1.2491442 -2.2970834 -2590.6673 0 1496900 -2590.6673 -2590.6673 -0.050831255 -0.43937091 -0.02286177 0.30973892 -2590.6673 0 1496990 -2590.6673 -2590.6673 0.088669367 -0.11973406 -0.16878146 0.55452362 -2590.6673 0 Loop time of 2.00632 on 1 procs for 615 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 = -2590.65306353 -2590.66727926 -2590.66727926 Force two-norm initial, final = 7.68266 0.000422261 Force max component initial, final = 7.28082 0.000372002 Final line search alpha, max atom move = 1 0.000372002 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 73.34 Neigh | 0.20345 | 0.20345 | 0.20345 | 0.0 | 10.14 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 6.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.2031 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 142 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 : 1496990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496990 -2591.2628 -2591.2628 -4902.948 1308.8446 -512.02482 -15505.664 -2591.2628 0 1497000 -2591.2851 -2591.2851 -5764.595 -12717.558 -4912.4804 336.25388 -2591.2851 0 1497100 -2591.2922 -2591.2922 32.602017 -24.615368 181.16019 -58.738769 -2591.2922 0 1497200 -2591.2923 -2591.2923 17.135077 -52.963408 19.118205 85.250434 -2591.2923 0 1497300 -2591.2924 -2591.2924 -18.91936 -32.643268 1.2243642 -25.339175 -2591.2924 0 1497400 -2591.2924 -2591.2924 -1.823687 -1.6918725 1.6382959 -5.4174844 -2591.2924 0 1497500 -2591.2924 -2591.2924 -0.81492037 2.4184481 -3.1985583 -1.6646509 -2591.2924 0 1497600 -2591.2924 -2591.2924 -0.0098275605 0.026108317 -0.03261587 -0.022975129 -2591.2924 0 1497700 -2591.2924 -2591.2924 -0.00061580208 0.00031578903 -0.0016529449 -0.00051025038 -2591.2924 0 1497800 -2591.2924 -2591.2924 1.8061456e-07 1.2148866e-05 -1.9049461e-06 -9.7020767e-06 -2591.2924 0 1497808 -2591.2924 -2591.2924 -4.2883846e-08 -1.1054335e-08 -2.6193711e-07 1.443399e-07 -2591.2924 0 Loop time of 2.37665 on 1 procs for 818 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 = -2591.26284572 -2591.29235992 -2591.29235992 Force two-norm initial, final = 10.9537 1.57644e-09 Force max component initial, final = 10.4003 2.86997e-10 Final line search alpha, max atom move = 1 2.86997e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6552 | 1.6552 | 1.6552 | 0.0 | 69.64 Neigh | 0.47022 | 0.47022 | 0.47022 | 0.0 | 19.79 Comm | 0.089961 | 0.089961 | 0.089961 | 0.0 | 3.79 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.04 Other | | 0.1601 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62667 ave 62667 max 62667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62667 Ave neighs/atom = 540.233 Neighbor list builds = 192 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 : 1497808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497808 -2592.0688 -2592.0688 -6348.4765 1657.5382 -713.06351 -19989.904 -2592.0688 0 1497900 -2592.1187 -2592.1187 72.949469 12.933687 76.288179 129.62654 -2592.1187 0 1498000 -2592.1189 -2592.1189 -5.4730866 -13.761722 -0.57166234 -2.0858751 -2592.1189 0 1498100 -2592.1189 -2592.1189 -5.4203455 1.2072282 -9.1257505 -8.3425141 -2592.1189 0 1498200 -2592.1189 -2592.1189 -0.55617213 -1.8762614 1.6925338 -1.4847888 -2592.1189 0 1498300 -2592.1189 -2592.1189 -0.058298539 0.10245301 -0.31017803 0.032829408 -2592.1189 0 1498400 -2592.1189 -2592.1189 -0.01078441 -0.04616339 0.015211466 -0.0014013074 -2592.1189 0 1498500 -2592.1189 -2592.1189 -0.040934818 0.12683815 -0.18253151 -0.0671111 -2592.1189 0 1498600 -2592.1189 -2592.1189 -4.7946337e-05 -0.00013480014 6.9551192e-05 -7.8590064e-05 -2592.1189 0 1498700 -2592.1189 -2592.1189 -2.2814233e-06 7.4084221e-07 1.1566044e-05 -1.9151156e-05 -2592.1189 0 1498734 -2592.1189 -2592.1189 -4.3151843e-08 -7.4410311e-07 6.7200274e-07 -5.7355161e-08 -2592.1189 0 Loop time of 2.13178 on 1 procs for 926 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 = -2592.06880199 -2592.1189123 -2592.1189123 Force two-norm initial, final = 14.1253 9.53775e-10 Force max component initial, final = 13.405 4.98821e-10 Final line search alpha, max atom move = 1 4.98821e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5861 | 1.5861 | 1.5861 | 0.0 | 74.40 Neigh | 0.22844 | 0.22844 | 0.22844 | 0.0 | 10.72 Comm | 0.085235 | 0.085235 | 0.085235 | 0.0 | 4.00 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.013306 | 0.013306 | 0.013306 | 0.0 | 0.62 Other | | 0.2185 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 142 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 : 1498734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498734 -2593.077 -2593.077 -7738.6472 1857.7231 -766.42592 -24307.239 -2593.077 0 1498800 -2593.1507 -2593.1507 -444.29595 -474.48899 372.71756 -1231.1164 -2593.1507 0 1498900 -2593.1528 -2593.1528 17.635533 -103.39845 221.32938 -65.024329 -2593.1528 0 1499000 -2593.1528 -2593.1528 -11.823056 30.364696 -32.076406 -33.757459 -2593.1528 0 1499100 -2593.1528 -2593.1528 5.2604702 2.384175 2.1995044 11.197731 -2593.1528 0 1499200 -2593.1528 -2593.1528 -13.15572 2.5911674 -39.578076 -2.4802512 -2593.1528 0 1499300 -2593.1528 -2593.1528 -1.7778516 -4.0424272 -2.959509 1.6683815 -2593.1528 0 1499346 -2593.1528 -2593.1528 -0.86135209 -0.83293176 -1.6888113 -0.062313234 -2593.1528 0 Loop time of 2.07812 on 1 procs for 612 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 = -2593.07702884 -2593.15278902 -2593.15278902 Force two-norm initial, final = 17.1727 0.00133377 Force max component initial, final = 16.2952 0.00113179 Final line search alpha, max atom move = 1 0.00113179 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4465 | 1.4465 | 1.4465 | 0.0 | 69.60 Neigh | 0.36324 | 0.36324 | 0.36324 | 0.0 | 17.48 Comm | 0.074196 | 0.074196 | 0.074196 | 0.0 | 3.57 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.04 Other | | 0.1933 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 210 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 : 1499346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499346 -2594.2923 -2594.2923 -9083.9704 1907.0007 -878.75678 -28280.155 -2594.2923 0 1499400 -2594.3949 -2594.3949 874.01962 3073.7053 -703.91703 252.27062 -2594.3949 0 1499500 -2594.3979 -2594.3979 -22.029191 25.978502 -55.640982 -36.425093 -2594.3979 0 1499600 -2594.3979 -2594.3979 149.95384 219.59048 83.617591 146.65345 -2594.3979 0 1499700 -2594.398 -2594.398 1.2444473 1.5120458 1.6952504 0.52604587 -2594.398 0 1499785 -2594.398 -2594.398 -1.3611437 -1.2793152 -1.3866351 -1.4174809 -2594.398 0 Loop time of 1.05271 on 1 procs for 439 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 = -2594.29228927 -2594.39795476 -2594.39795476 Force two-norm initial, final = 19.9835 0.0018774 Force max component initial, final = 18.9517 0.000949919 Final line search alpha, max atom move = 1 0.000949919 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63224 | 0.63224 | 0.63224 | 0.0 | 60.06 Neigh | 0.29751 | 0.29751 | 0.29751 | 0.0 | 28.26 Comm | 0.049364 | 0.049364 | 0.049364 | 0.0 | 4.69 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.04 Other | | 0.07301 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 229 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 : 1499785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499785 -2595.7128 -2595.7128 -10330.273 1825.5191 -936.84504 -31879.492 -2595.7128 0 1499800 -2595.8296 -2595.8296 -98.692528 2309.4355 -4932.3046 2326.7915 -2595.8296 0 1499900 -2595.8498 -2595.8498 352.62148 -348.70267 414.90324 991.66387 -2595.8498 0 1500000 -2595.8502 -2595.8502 -16.750268 -1.5127302 -41.190616 -7.5474566 -2595.8502 0 1500100 -2595.8502 -2595.8502 -6.4257925 -8.8199288 -8.4079248 -2.0495237 -2595.8502 0 1500200 -2595.8502 -2595.8502 25.716856 40.312869 11.555357 25.282344 -2595.8502 0 1500300 -2595.8502 -2595.8502 0.48903147 0.6865204 0.79077845 -0.010204451 -2595.8502 0 1500400 -2595.8502 -2595.8502 -0.34912765 0.11750355 -1.9781289 0.81324243 -2595.8502 0 1500500 -2595.8502 -2595.8502 -0.032101239 -0.082837983 -0.016037847 0.0025721132 -2595.8502 0 1500580 -2595.8502 -2595.8502 -0.0004755532 -0.00068745808 0.00025549774 -0.00099469926 -2595.8502 0 Loop time of 1.78243 on 1 procs for 795 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 = -2595.7127824 -2595.85018115 -2595.85018115 Force two-norm initial, final = 22.528 6.90681e-06 Force max component initial, final = 21.3545 1.32862e-06 Final line search alpha, max atom move = 1 1.32862e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2474 | 1.2474 | 1.2474 | 0.0 | 69.99 Neigh | 0.3048 | 0.3048 | 0.3048 | 0.0 | 17.10 Comm | 0.079886 | 0.079886 | 0.079886 | 0.0 | 4.48 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.1493 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 250 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 : 1500580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500580 -2597.3179 -2597.3179 -11455.925 1390.71 -885.63624 -34872.848 -2597.3179 0 1500600 -2597.4627 -2597.4627 5719.0114 2914.0498 5445.1075 8797.8769 -2597.4627 0 1500700 -2597.4841 -2597.4841 -683.35122 368.07611 -1135.1541 -1282.9756 -2597.4841 0 1500800 -2597.4844 -2597.4844 87.946406 98.720072 110.42125 54.697895 -2597.4844 0 1500900 -2597.4845 -2597.4845 -8.6552426 -83.197832 68.610607 -11.378503 -2597.4845 0 1501000 -2597.4845 -2597.4845 -1.2164402 -5.59827 2.771328 -0.82237856 -2597.4845 0 1501100 -2597.4845 -2597.4845 -0.39761241 -1.483518 -1.3278103 1.6184911 -2597.4845 0 1501160 -2597.4845 -2597.4845 0.23642583 -0.2261671 0.82058984 0.11485476 -2597.4845 0 Loop time of 1.56642 on 1 procs for 580 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 = -2597.31785791 -2597.48447431 -2597.48447431 Force two-norm initial, final = 24.6308 0.000689403 Force max component initial, final = 23.3483 0.000549158 Final line search alpha, max atom move = 1 0.000549158 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95784 | 0.95784 | 0.95784 | 0.0 | 61.15 Neigh | 0.37679 | 0.37679 | 0.37679 | 0.0 | 24.05 Comm | 0.052034 | 0.052034 | 0.052034 | 0.0 | 3.32 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.04 Other | | 0.179 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 230 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 : 1501160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501160 -2599.0542 -2599.0542 -12104.491 742.2052 -695.80277 -36359.874 -2599.0542 0 1501200 -2599.2302 -2599.2302 2756.739 1000.9106 4649.5039 2619.8026 -2599.2302 0 1501300 -2599.2391 -2599.2391 81.44786 122.47824 34.321866 87.543473 -2599.2391 0 1501400 -2599.2392 -2599.2392 52.211341 35.347057 63.506055 57.780911 -2599.2392 0 1501500 -2599.2392 -2599.2392 94.924588 134.76095 -54.858514 204.87133 -2599.2392 0 1501600 -2599.2392 -2599.2392 -1.6448943 -2.6743814 -0.82040645 -1.439895 -2599.2392 0 1501699 -2599.2392 -2599.2392 -0.22451631 -0.55667593 -0.37636319 0.25949021 -2599.2392 0 Loop time of 1.43877 on 1 procs for 539 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 = -2599.0541864 -2599.23918182 -2599.23918182 Force two-norm initial, final = 25.6875 0.000566527 Force max component initial, final = 24.3314 0.000372279 Final line search alpha, max atom move = 1 0.000372279 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89717 | 0.89717 | 0.89717 | 0.0 | 62.36 Neigh | 0.31186 | 0.31186 | 0.31186 | 0.0 | 21.68 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 7.64 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.04 Other | | 0.119 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 223 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 : 1501699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501699 -2600.8213 -2600.8213 -12057.154 -185.4151 -216.86745 -35769.18 -2600.8213 0 1501700 -2600.8294 -2600.8294 6121.3796 8445.2909 8177.028 1741.8199 -2600.8294 0 1501800 -2601.0013 -2601.0013 -6.2387712 114.02024 -128.02341 -4.7131473 -2601.0013 0 1501900 -2601.0026 -2601.0026 -0.72614777 -6.3169725 9.4737658 -5.3352366 -2601.0026 0 1502000 -2601.0026 -2601.0026 -11.849343 -11.786932 -7.0986612 -16.662438 -2601.0026 0 1502100 -2601.0027 -2601.0027 0.59903898 -0.28546682 -0.86172099 2.9443047 -2601.0027 0 1502200 -2601.0027 -2601.0027 1.9444259 2.2133852 2.3022209 1.3176716 -2601.0027 0 1502300 -2601.0027 -2601.0027 0.035529928 0.22866229 -0.048939068 -0.073133442 -2601.0027 0 1502400 -2601.0027 -2601.0027 0.0020684199 0.017447469 -0.014898 0.0036557915 -2601.0027 0 1502500 -2601.0027 -2601.0027 -5.6844571e-06 9.8598529e-06 1.3868867e-05 -4.0782091e-05 -2601.0027 0 1502600 -2601.0027 -2601.0027 3.5416411e-07 3.6688857e-07 -9.9968083e-07 1.6952846e-06 -2601.0027 0 1502629 -2601.0027 -2601.0027 -3.0141027e-07 -7.3482815e-07 -3.9493673e-07 2.2553406e-07 -2601.0027 0 Loop time of 2.16348 on 1 procs for 930 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 = -2600.82133899 -2601.00265387 -2601.00265387 Force two-norm initial, final = 25.2811 6.10428e-10 Force max component initial, final = 23.9235 4.91164e-10 Final line search alpha, max atom move = 1 4.91164e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5109 | 1.5109 | 1.5109 | 0.0 | 69.84 Neigh | 0.3165 | 0.3165 | 0.3165 | 0.0 | 14.63 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 6.75 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.05 Other | | 0.1886 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 214 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 : 1502629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502629 -2602.4512 -2602.4512 -10986.035 -1548.0736 538.40135 -31948.432 -2602.4512 0 1502700 -2602.5938 -2602.5938 128.75102 230.15048 424.60481 -268.50222 -2602.5938 0 1502800 -2602.5964 -2602.5964 164.23165 101.05272 298.38258 93.259638 -2602.5964 0 1502900 -2602.5965 -2602.5965 -62.005435 -88.819293 -24.720755 -72.476257 -2602.5965 0 1503000 -2602.5965 -2602.5965 -10.621717 -28.231768 14.283247 -17.916629 -2602.5965 0 1503100 -2602.5965 -2602.5965 -1.8299818 -4.7953703 -0.61037939 -0.08419577 -2602.5965 0 1503200 -2602.5965 -2602.5965 0.75952368 0.12385755 1.1654218 0.98929168 -2602.5965 0 1503300 -2602.5965 -2602.5965 0.35668596 0.027703353 0.11678497 0.92556955 -2602.5965 0 1503400 -2602.5965 -2602.5965 0.0065473361 -0.041037362 0.061990055 -0.0013106852 -2602.5965 0 1503500 -2602.5965 -2602.5965 0.00034173193 0.00022790328 0.00051776139 0.00027953112 -2602.5965 0 1503544 -2602.5965 -2602.5965 1.2163934e-05 -7.2987289e-05 5.4899134e-05 5.4579958e-05 -2602.5965 0 Loop time of 2.0237 on 1 procs for 915 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 = -2602.45122947 -2602.59652913 -2602.59652913 Force two-norm initial, final = 22.6263 8.0445e-08 Force max component initial, final = 21.3572 4.87648e-08 Final line search alpha, max atom move = 1 4.87648e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 72.18 Neigh | 0.31706 | 0.31706 | 0.31706 | 0.0 | 15.67 Comm | 0.071862 | 0.071862 | 0.071862 | 0.0 | 3.55 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.05 Other | | 0.1728 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 254 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 : 1503544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503544 -2603.7075 -2603.7075 -8197.9194 -2834.4914 1868.5792 -23627.846 -2603.7075 0 1503600 -2603.7848 -2603.7848 66.869411 -355.38104 377.52443 178.46484 -2603.7848 0 1503700 -2603.7873 -2603.7873 41.058886 133.53537 -61.670174 51.31146 -2603.7873 0 1503800 -2603.7873 -2603.7873 40.375079 -137.41729 146.46681 112.07572 -2603.7873 0 1503900 -2603.7873 -2603.7873 1.6459642 2.2044775 1.3148537 1.4185614 -2603.7873 0 1504000 -2603.7873 -2603.7873 -0.25385222 -0.25739356 -1.4130856 0.90892254 -2603.7873 0 1504100 -2603.7873 -2603.7873 0.48619469 -0.020379431 0.46259513 1.0163684 -2603.7873 0 1504200 -2603.7873 -2603.7873 0.4808459 -0.001028569 0.90098417 0.54258209 -2603.7873 0 1504300 -2603.7873 -2603.7873 -0.054063597 -0.38871788 0.020168995 0.20635809 -2603.7873 0 1504337 -2603.7873 -2603.7873 0.00064232024 0.0048261089 -0.0041679131 0.0012687649 -2603.7873 0 Loop time of 2.30869 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 = -2603.70753764 -2603.7873245 -2603.7873245 Force two-norm initial, final = 16.9006 6.32675e-06 Force max component initial, final = 15.788 3.22364e-06 Final line search alpha, max atom move = 1 3.22364e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7488 | 1.7488 | 1.7488 | 0.0 | 75.75 Neigh | 0.22592 | 0.22592 | 0.22592 | 0.0 | 9.79 Comm | 0.091046 | 0.091046 | 0.091046 | 0.0 | 3.94 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.04 Other | | 0.2418 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 176 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 : 1504337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504337 -2604.3477 -2604.3477 -4133.3982 -4171.9488 3302.1193 -11530.365 -2604.3477 0 1504400 -2604.366 -2604.366 648.38216 625.81909 401.93468 917.39271 -2604.366 0 1504500 -2604.3664 -2604.3664 -9.3226931 9.4006422 -27.545664 -9.8230579 -2604.3664 0 1504600 -2604.3664 -2604.3664 2.9120765 11.595217 -5.4641699 2.6051826 -2604.3664 0 1504700 -2604.3664 -2604.3664 0.0006639542 -0.033788934 0.028487905 0.0072928915 -2604.3664 0 1504800 -2604.3664 -2604.3664 0.0015066911 0.00095533251 0.0015557194 0.0020090215 -2604.3664 0 1504900 -2604.3664 -2604.3664 -1.6406986e-06 -6.6023595e-07 -2.8054732e-06 -1.4563866e-06 -2604.3664 0 1504937 -2604.3664 -2604.3664 -1.1076481e-07 -5.0610132e-07 -5.1287513e-08 2.250944e-07 -2604.3664 0 Loop time of 1.26352 on 1 procs for 600 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 = -2604.34773964 -2604.36642596 -2604.36642596 Force two-norm initial, final = 8.92324 4.15867e-10 Force max component initial, final = 7.70213 3.38035e-10 Final line search alpha, max atom move = 1 3.38035e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91178 | 0.91178 | 0.91178 | 0.0 | 72.16 Neigh | 0.18154 | 0.18154 | 0.18154 | 0.0 | 14.37 Comm | 0.063049 | 0.063049 | 0.063049 | 0.0 | 4.99 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.06 Other | | 0.1063 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 138 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 : 1504937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504937 -2604.2603 -2604.2603 512.20429 -5518.0052 4750.1355 2304.4826 -2604.2603 0 1505000 -2604.2615 -2604.2615 -28.439409 -30.771123 -28.806248 -25.740855 -2604.2615 0 1505100 -2604.2615 -2604.2615 -0.31367414 -1.6544504 -1.871299 2.5847269 -2604.2615 0 1505200 -2604.2615 -2604.2615 -3.0530204 -3.6390155 -0.82542273 -4.6946231 -2604.2615 0 1505300 -2604.2615 -2604.2615 -0.14029771 0.39857807 -0.33892377 -0.48054743 -2604.2615 0 1505400 -2604.2615 -2604.2615 0.18893294 0.59413142 -0.25698062 0.22964802 -2604.2615 0 1505500 -2604.2615 -2604.2615 0.039164169 0.013477467 0.084782972 0.019232067 -2604.2615 0 1505600 -2604.2615 -2604.2615 0.001459533 0.002275702 0.0016792231 0.00042367389 -2604.2615 0 1505700 -2604.2615 -2604.2615 -4.4194084e-06 -4.4358384e-06 -4.7372823e-06 -4.0851045e-06 -2604.2615 0 1505743 -2604.2615 -2604.2615 -5.7099517e-08 -4.1486875e-08 -7.2403567e-08 -5.7408109e-08 -2604.2615 0 Loop time of 1.63259 on 1 procs for 806 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 = -2604.26026903 -2604.2614906 -2604.2614906 Force two-norm initial, final = 5.13352 8.24627e-11 Force max component initial, final = 3.68541 4.83526e-11 Final line search alpha, max atom move = 1 4.83526e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 76.51 Neigh | 0.14914 | 0.14914 | 0.14914 | 0.0 | 9.14 Comm | 0.073574 | 0.073574 | 0.073574 | 0.0 | 4.51 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.06 Other | | 0.1596 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505743 -2603.5495 -2603.5495 5001.8153 -5923.8234 5888.2332 15041.036 -2603.5495 0 1505800 -2603.578 -2603.578 -560.44287 -1507.7754 -857.45009 683.89691 -2603.578 0 1505900 -2603.5789 -2603.5789 -15.606961 0.99703681 -60.27515 12.45723 -2603.5789 0 1506000 -2603.579 -2603.579 6.5425644 -8.2868515 7.7514914 20.163053 -2603.579 0 1506100 -2603.579 -2603.579 -11.223804 -21.388192 -5.0805221 -7.202699 -2603.579 0 1506200 -2603.579 -2603.579 -0.46455308 -0.33606791 -0.25224656 -0.80534477 -2603.579 0 1506300 -2603.579 -2603.579 -0.040223002 -0.011966799 -0.06937928 -0.039322926 -2603.579 0 1506400 -2603.579 -2603.579 -7.3031773e-05 0.00054342359 7.5999083e-05 -0.00083851799 -2603.579 0 1506413 -2603.579 -2603.579 8.7238427e-07 -3.7968145e-06 3.7729942e-06 2.6409731e-06 -2603.579 0 Loop time of 1.80528 on 1 procs for 670 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 = -2603.54949096 -2603.57895988 -2603.57895988 Force two-norm initial, final = 12.046 8.52884e-08 Force max component initial, final = 10.0459 1.80153e-08 Final line search alpha, max atom move = 1 1.80153e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3239 | 1.3239 | 1.3239 | 0.0 | 73.34 Neigh | 0.25378 | 0.25378 | 0.25378 | 0.0 | 14.06 Comm | 0.076565 | 0.076565 | 0.076565 | 0.0 | 4.24 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.04 Other | | 0.1501 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 141 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 : 1506413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506413 -2602.4671 -2602.4671 8197.144 -5763.2187 6329.6529 24024.998 -2602.4671 0 1506500 -2602.5354 -2602.5354 -658.97694 -1000.8082 -390.55178 -585.5708 -2602.5354 0 1506600 -2602.5361 -2602.5361 -109.78255 -8.3396679 -78.946183 -242.06181 -2602.5361 0 1506700 -2602.5362 -2602.5362 -12.005293 -5.7183701 6.9454161 -37.242925 -2602.5362 0 1506800 -2602.5362 -2602.5362 -0.35116797 -26.905939 12.613128 13.239308 -2602.5362 0 1506900 -2602.5362 -2602.5362 -0.12242926 -0.004842572 0.13122373 -0.49366894 -2602.5362 0 1507000 -2602.5362 -2602.5362 0.0004642965 -0.042003448 0.041361147 0.0020351903 -2602.5362 0 1507100 -2602.5362 -2602.5362 3.5662945e-05 0.00044177777 0.00036394933 -0.00069873826 -2602.5362 0 1507200 -2602.5362 -2602.5362 -9.2575049e-07 2.0820764e-06 -8.0577102e-07 -4.0535569e-06 -2602.5362 0 1507300 -2602.5362 -2602.5362 -1.132739e-07 -3.8996603e-07 1.0599492e-07 -5.58506e-08 -2602.5362 0 1507346 -2602.5362 -2602.5362 1.3391753e-06 1.4709959e-06 1.1904747e-06 1.3560554e-06 -2602.5362 0 Loop time of 2.44627 on 1 procs for 933 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 = -2602.46708756 -2602.53616573 -2602.53616573 Force two-norm initial, final = 17.9466 1.57602e-09 Force max component initial, final = 16.0491 9.83099e-10 Final line search alpha, max atom move = 1 9.83099e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7373 | 1.7373 | 1.7373 | 0.0 | 71.02 Neigh | 0.35239 | 0.35239 | 0.35239 | 0.0 | 14.41 Comm | 0.12673 | 0.12673 | 0.12673 | 0.0 | 5.18 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.04 Other | | 0.2286 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 226 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 : 1507346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507346 -2603.468 -2603.468 -7027.0332 -1354.7203 177.26513 -19903.645 -2603.468 0 1507400 -2603.5214 -2603.5214 -416.48014 -309.39749 -511.59612 -428.44682 -2603.5214 0 1507500 -2603.523 -2603.523 -62.637487 -92.393919 -156.12262 60.60408 -2603.523 0 1507600 -2603.5231 -2603.5231 20.133612 23.315059 -16.654749 53.740525 -2603.5231 0 1507700 -2603.5231 -2603.5231 -1.5171927 -0.84110282 -0.82138119 -2.8890942 -2603.5231 0 1507800 -2603.5231 -2603.5231 0.21461756 0.053698461 0.1283118 0.46184243 -2603.5231 0 1507900 -2603.5231 -2603.5231 0.089992948 0.14011632 0.053232673 0.076629854 -2603.5231 0 1508000 -2603.5231 -2603.5231 0.19415414 -0.014125412 0.34751331 0.24907452 -2603.5231 0 1508100 -2603.5231 -2603.5231 0.023660463 0.032850699 -0.009768426 0.047899114 -2603.5231 0 1508200 -2603.5231 -2603.5231 -4.8917033e-05 -0.0022740888 0.0016285186 0.00049881915 -2603.5231 0 1508300 -2603.5231 -2603.5231 -0.00020818553 -0.00027746973 -0.00069001327 0.00034292643 -2603.5231 0 1508365 -2603.5231 -2603.5231 1.5442619e-05 -0.0004417871 -2.2793152e-05 0.00051090811 -2603.5231 0 Loop time of 2.55824 on 1 procs for 1019 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 = -2603.46802985 -2603.52308342 -2603.52308342 Force two-norm initial, final = 14.1291 4.5463e-07 Force max component initial, final = 13.2996 3.41407e-07 Final line search alpha, max atom move = 1 3.41407e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 75.19 Neigh | 0.28447 | 0.28447 | 0.28447 | 0.0 | 11.12 Comm | 0.095018 | 0.095018 | 0.095018 | 0.0 | 3.71 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.04 Other | | 0.2539 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 176 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 : 1508365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508365 -2602.3433 -2602.3433 8761.4023 -5977.4342 6974.6455 25286.996 -2602.3433 0 1508400 -2602.4149 -2602.4149 -3591.6544 -1435.2226 -6359.1439 -2980.5968 -2602.4149 0 1508500 -2602.4198 -2602.4198 -4.556008 -95.315922 55.284716 26.363182 -2602.4198 0 1508600 -2602.4198 -2602.4198 44.982489 51.085392 12.824187 71.037888 -2602.4198 0 1508700 -2602.4198 -2602.4198 8.0239557 8.3921681 8.3148114 7.3648876 -2602.4198 0 1508800 -2602.4198 -2602.4198 0.16453849 0.071687272 0.28778469 0.13414351 -2602.4198 0 1508900 -2602.4198 -2602.4198 0.12360764 0.20438792 0.27386134 -0.10742635 -2602.4198 0 1509000 -2602.4198 -2602.4198 0.0014533116 -0.0069938509 0.024345938 -0.012992152 -2602.4198 0 1509050 -2602.4198 -2602.4198 0.00053431943 -0.0044093296 0.0036955177 0.0023167702 -2602.4198 0 Loop time of 1.79469 on 1 procs for 685 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 = -2602.34329846 -2602.41981413 -2602.41981413 Force two-norm initial, final = 18.9355 6.00714e-06 Force max component initial, final = 16.8922 2.9469e-06 Final line search alpha, max atom move = 1 2.9469e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2364 | 1.2364 | 1.2364 | 0.0 | 68.89 Neigh | 0.30065 | 0.30065 | 0.30065 | 0.0 | 16.75 Comm | 0.078838 | 0.078838 | 0.078838 | 0.0 | 4.39 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.05 Other | | 0.1778 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 200 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 : 1509050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509050 -2601.2054 -2601.2054 9027.3544 -5270.3101 6320.2042 26032.169 -2601.2054 0 1509100 -2601.2832 -2601.2832 -484.44283 591.70476 -2679.6834 634.65012 -2601.2832 0 1509200 -2601.2862 -2601.2862 -48.216586 -57.770352 -62.445118 -24.43429 -2601.2862 0 1509300 -2601.2862 -2601.2862 31.289749 -4.3699337 32.968864 65.270316 -2601.2862 0 1509400 -2601.2862 -2601.2862 -3.3665485 -6.7706387 -3.5058483 0.1768414 -2601.2862 0 1509500 -2601.2862 -2601.2862 2.2088104 2.3703543 2.0356366 2.2204404 -2601.2862 0 1509600 -2601.2862 -2601.2862 -0.68192036 -0.14203494 -1.1480504 -0.75567578 -2601.2862 0 1509700 -2601.2862 -2601.2862 0.036713016 -0.20411015 -0.18809249 0.50234169 -2601.2862 0 1509800 -2601.2862 -2601.2862 0.0039099295 0.0041237895 0.0035061587 0.0040998402 -2601.2862 0 1509900 -2601.2862 -2601.2862 -1.323636e-06 1.4826049e-05 2.1278531e-05 -4.0075488e-05 -2601.2862 0 1509941 -2601.2862 -2601.2862 2.0747737e-06 -7.909332e-06 -1.7591147e-05 3.17248e-05 -2601.2862 0 Loop time of 2.10379 on 1 procs for 891 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 = -2601.20543097 -2601.28624626 -2601.28624626 Force two-norm initial, final = 19.2535 2.5118e-08 Force max component initial, final = 17.3952 2.1198e-08 Final line search alpha, max atom move = 1 2.1198e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 73.67 Neigh | 0.21366 | 0.21366 | 0.21366 | 0.0 | 10.16 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 6.31 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.05 Other | | 0.2061 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1509941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509941 -2600.1734 -2600.1734 8209.9011 -4564.912 5278.3689 23916.246 -2600.1734 0 1510000 -2600.2405 -2600.2405 -920.53399 -858.47942 -1228.8809 -674.24163 -2600.2405 0 1510100 -2600.242 -2600.242 0.65395605 23.731471 -25.248311 3.4787079 -2600.242 0 1510200 -2600.242 -2600.242 11.761639 2.1608639 29.453668 3.6703848 -2600.242 0 1510300 -2600.242 -2600.242 -3.1809748 -1.2593924 -1.6659249 -6.6176069 -2600.242 0 1510400 -2600.242 -2600.242 -1.5907396 1.6976281 -2.4553598 -4.0144872 -2600.242 0 1510500 -2600.242 -2600.242 -0.21303202 -0.28302884 -0.51990698 0.16383976 -2600.242 0 1510600 -2600.242 -2600.242 0.1045993 0.073469979 0.049938396 0.19038952 -2600.242 0 1510700 -2600.242 -2600.242 -0.00048646969 0.0052882199 0.0039481867 -0.010695816 -2600.242 0 1510800 -2600.242 -2600.242 -5.5615284e-06 1.393488e-05 -2.1296944e-05 -9.3225208e-06 -2600.242 0 1510900 -2600.242 -2600.242 -1.8739338e-07 -2.3155274e-08 -4.5948398e-07 -7.9540896e-08 -2600.242 0 1510946 -2600.242 -2600.242 -3.2608518e-07 3.4935978e-07 -4.1958278e-07 -9.0803253e-07 -2600.242 0 Loop time of 2.29074 on 1 procs for 1005 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 = -2600.17336465 -2600.24200719 -2600.24200719 Force two-norm initial, final = 17.5895 7.12853e-10 Force max component initial, final = 15.9864 6.06934e-10 Final line search alpha, max atom move = 1 6.06934e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6281 | 1.6281 | 1.6281 | 0.0 | 71.07 Neigh | 0.35826 | 0.35826 | 0.35826 | 0.0 | 15.64 Comm | 0.095432 | 0.095432 | 0.095432 | 0.0 | 4.17 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.05 Other | | 0.2074 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 1510946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510946 -2599.3046 -2599.3046 7054.2 -3727.5998 4237.4897 20652.71 -2599.3046 0 1511000 -2599.3532 -2599.3532 136.51117 153.41401 210.98465 45.13485 -2599.3532 0 1511100 -2599.3547 -2599.3547 123.13581 53.499912 -0.69084225 316.59837 -2599.3547 0 1511200 -2599.3547 -2599.3547 -29.933799 -47.446946 -44.749998 2.3955474 -2599.3547 0 1511300 -2599.3547 -2599.3547 -0.12442028 1.4946469 -0.69260629 -1.1753015 -2599.3547 0 1511400 -2599.3547 -2599.3547 6.3521364 -4.6421374 13.48422 10.214326 -2599.3547 0 1511500 -2599.3547 -2599.3547 -0.0013462855 0.058665021 0.0042606454 -0.066964523 -2599.3547 0 1511600 -2599.3547 -2599.3547 4.6246617e-07 -5.5047178e-07 1.4347597e-06 5.031106e-07 -2599.3547 0 1511700 -2599.3547 -2599.3547 -7.5370051e-08 -2.357271e-07 2.6371735e-07 -2.541004e-07 -2599.3547 0 1511730 -2599.3547 -2599.3547 3.6158815e-09 -1.5764129e-07 2.5200347e-08 1.4328858e-07 -2599.3547 0 Loop time of 1.95134 on 1 procs for 784 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 = -2599.30462973 -2599.35473913 -2599.35473913 Force two-norm initial, final = 15.0975 1.70169e-10 Force max component initial, final = 13.809 1.05437e-10 Final line search alpha, max atom move = 1 1.05437e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3813 | 1.3813 | 1.3813 | 0.0 | 70.79 Neigh | 0.31628 | 0.31628 | 0.31628 | 0.0 | 16.21 Comm | 0.090256 | 0.090256 | 0.090256 | 0.0 | 4.63 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.05 Other | | 0.1624 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 202 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 : 1511730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511730 -2598.6301 -2598.6301 5674.3214 -2700.4191 3324.1748 16399.208 -2598.6301 0 1511800 -2598.6608 -2598.6608 87.582176 -101.9475 357.70914 6.984892 -2598.6608 0 1511900 -2598.6613 -2598.6613 -14.042069 74.411274 48.939386 -165.47687 -2598.6613 0 1512000 -2598.6613 -2598.6613 -13.564581 -36.210264 8.7342351 -13.217714 -2598.6613 0 1512100 -2598.6613 -2598.6613 0.95620574 0.5460401 1.0397874 1.2827897 -2598.6613 0 1512200 -2598.6613 -2598.6613 0.1181725 0.42447164 0.14160304 -0.21155719 -2598.6613 0 1512300 -2598.6613 -2598.6613 0.10888165 -0.4869998 1.0354735 -0.22182871 -2598.6613 0 1512400 -2598.6613 -2598.6613 -0.10607827 -0.0064726 -0.04913602 -0.26262618 -2598.6613 0 1512458 -2598.6613 -2598.6613 -0.0089356098 0.0043531905 -0.01064602 -0.020514 -2598.6613 0 Loop time of 1.54021 on 1 procs for 728 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 = -2598.63008378 -2598.66125804 -2598.66125804 Force two-norm initial, final = 11.9351 3.98677e-05 Force max component initial, final = 10.9678 1.37195e-05 Final line search alpha, max atom move = 1 1.37195e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 68.81 Neigh | 0.24189 | 0.24189 | 0.24189 | 0.0 | 15.70 Comm | 0.058291 | 0.058291 | 0.058291 | 0.0 | 3.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.1792 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 167 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 : 1512458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512458 -2598.1632 -2598.1632 3835.8907 -2026.6602 2244.3781 11289.954 -2598.1632 0 1512500 -2598.1774 -2598.1774 -50.305425 -241.63279 72.825079 17.891438 -2598.1774 0 1512600 -2598.1782 -2598.1782 60.429779 90.862119 95.657652 -5.230434 -2598.1782 0 1512700 -2598.1783 -2598.1783 -3.2261135 0.87188765 -1.7384443 -8.8117838 -2598.1783 0 1512800 -2598.1783 -2598.1783 1.8493242 -1.9151768 6.412245 1.0509044 -2598.1783 0 1512900 -2598.1783 -2598.1783 -0.042860088 -0.53148833 0.38876894 0.014139126 -2598.1783 0 1513000 -2598.1783 -2598.1783 -0.013811996 -0.014985101 -0.024292884 -0.0021580046 -2598.1783 0 1513100 -2598.1783 -2598.1783 0.00052354776 0.0016928594 -0.0037119109 0.0035896948 -2598.1783 0 1513200 -2598.1783 -2598.1783 -1.3345331e-06 -5.3945271e-05 -1.2348e-05 6.2289671e-05 -2598.1783 0 1513225 -2598.1783 -2598.1783 9.3799905e-07 2.6303243e-06 4.3831903e-06 -4.1995174e-06 -2598.1783 0 Loop time of 2.43801 on 1 procs for 767 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 = -2598.16315661 -2598.17825222 -2598.17825222 Force two-norm initial, final = 8.23235 4.44915e-09 Force max component initial, final = 7.55232 2.93248e-09 Final line search alpha, max atom move = 1 2.93248e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7319 | 1.7319 | 1.7319 | 0.0 | 71.04 Neigh | 0.39536 | 0.39536 | 0.39536 | 0.0 | 16.22 Comm | 0.098457 | 0.098457 | 0.098457 | 0.0 | 4.04 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.04 Other | | 0.2111 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 188 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 : 1513225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513225 -2597.9094 -2597.9094 2140.6114 -970.85126 1184.3322 6208.3533 -2597.9094 0 1513300 -2597.9139 -2597.9139 71.20308 55.90831 117.25902 40.44191 -2597.9139 0 1513400 -2597.914 -2597.914 -3.1912731 -0.76182039 -5.2275845 -3.5844146 -2597.914 0 1513500 -2597.914 -2597.914 -3.9943668 -1.3291984 -1.0745113 -9.5793907 -2597.914 0 1513600 -2597.914 -2597.914 2.5569872 4.6139636 -0.22381894 3.2808168 -2597.914 0 1513700 -2597.914 -2597.914 0.15654604 0.2355397 -0.069697234 0.30379566 -2597.914 0 1513730 -2597.914 -2597.914 0.057953429 0.1431896 -0.020131638 0.050802326 -2597.914 0 Loop time of 1.19429 on 1 procs for 505 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 = -2597.90937873 -2597.91398212 -2597.91398212 Force two-norm initial, final = 4.50358 0.000113107 Force max component initial, final = 4.15363 9.58086e-05 Final line search alpha, max atom move = 1 9.58086e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87516 | 0.87516 | 0.87516 | 0.0 | 73.28 Neigh | 0.16503 | 0.16503 | 0.16503 | 0.0 | 13.82 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 3.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.1096 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513730 -2597.8694 -2597.8694 362.84117 -176.79749 203.318 1062.003 -2597.8694 0 1513800 -2597.8696 -2597.8696 -0.35867694 7.1567681 4.3047023 -12.537501 -2597.8696 0 1513900 -2597.8696 -2597.8696 1.8962565 -0.42118933 -0.049510082 6.1594688 -2597.8696 0 1514000 -2597.8696 -2597.8696 -0.67847954 -3.8874677 -0.1636118 2.0156408 -2597.8696 0 1514059 -2597.8696 -2597.8696 -0.93480002 -0.49821676 -1.8380071 -0.46817619 -2597.8696 0 Loop time of 0.968096 on 1 procs for 329 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 = -2597.86941981 -2597.86955996 -2597.86955996 Force two-norm initial, final = 0.772861 0.00140573 Force max component initial, final = 0.710581 0.00122982 Final line search alpha, max atom move = 1 0.00122982 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74216 | 0.74216 | 0.74216 | 0.0 | 76.66 Neigh | 0.09914 | 0.09914 | 0.09914 | 0.0 | 10.24 Comm | 0.04472 | 0.04472 | 0.04472 | 0.0 | 4.62 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.04 Other | | 0.08161 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514059 -2598.0434 -2598.0434 -1409.0915 621.83282 -778.37328 -4070.7341 -2598.0434 0 1514100 -2598.0453 -2598.0453 38.676004 220.50213 -236.82065 132.34654 -2598.0453 0 1514200 -2598.0454 -2598.0454 -23.283412 -24.988816 -71.123647 26.262226 -2598.0454 0 1514300 -2598.0454 -2598.0454 -1.2959694 0.93054036 -0.28673065 -4.5317179 -2598.0454 0 1514400 -2598.0454 -2598.0454 -1.155065 -0.94416204 0.99923561 -3.5202686 -2598.0454 0 1514500 -2598.0454 -2598.0454 0.39582364 0.67384751 0.21664116 0.29698225 -2598.0454 0 1514600 -2598.0454 -2598.0454 0.016710578 0.027161831 0.036818951 -0.013849048 -2598.0454 0 1514700 -2598.0454 -2598.0454 -0.0014725678 0.00046222466 -0.0016195287 -0.0032603993 -2598.0454 0 1514800 -2598.0454 -2598.0454 -1.4291913e-06 -1.3333823e-05 -1.1449493e-05 2.0495743e-05 -2598.0454 0 1514827 -2598.0454 -2598.0454 2.2089892e-07 5.4087038e-07 -6.5172408e-08 1.8699879e-07 -2598.0454 0 Loop time of 1.94333 on 1 procs for 768 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 = -2598.04344314 -2598.04539339 -2598.04539339 Force two-norm initial, final = 2.94216 4.18668e-10 Force max component initial, final = 2.72375 3.61876e-10 Final line search alpha, max atom move = 1 3.61876e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 78.97 Neigh | 0.13542 | 0.13542 | 0.13542 | 0.0 | 6.97 Comm | 0.074755 | 0.074755 | 0.074755 | 0.0 | 3.85 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.1974 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 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 : 1514827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514827 -2598.431 -2598.431 -2803.6421 1708.3952 -1546.5178 -8572.8036 -2598.431 0 1514900 -2598.4402 -2598.4402 -100.0409 -109.8209 -287.71112 97.409308 -2598.4402 0 1515000 -2598.4405 -2598.4405 26.879848 45.229296 -3.4814385 38.891687 -2598.4405 0 1515100 -2598.4405 -2598.4405 -0.090967068 6.4275466 -21.517519 14.817071 -2598.4405 0 1515200 -2598.4405 -2598.4405 1.791767 0.7667772 2.9492359 1.6592878 -2598.4405 0 1515300 -2598.4405 -2598.4405 0.034573041 0.084301953 0.097940533 -0.078523362 -2598.4405 0 1515400 -2598.4405 -2598.4405 0.026313539 0.037450292 -0.0056734351 0.04716376 -2598.4405 0 1515413 -2598.4405 -2598.4405 0.0051992545 0.011899807 0.0044881066 -0.00079014966 -2598.4405 0 Loop time of 1.32266 on 1 procs for 586 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 = -2598.43100794 -2598.44046981 -2598.44046981 Force two-norm initial, final = 6.25866 8.91541e-06 Force max component initial, final = 5.73578 7.96067e-06 Final line search alpha, max atom move = 1 7.96067e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94486 | 0.94486 | 0.94486 | 0.0 | 71.44 Neigh | 0.18676 | 0.18676 | 0.18676 | 0.0 | 14.12 Comm | 0.056086 | 0.056086 | 0.056086 | 0.0 | 4.24 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.05 Other | | 0.1342 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 142 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 : 1515413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515413 -2599.0288 -2599.0288 -4547.5193 2129.3482 -2504.9166 -13266.99 -2599.0288 0 1515500 -2599.0508 -2599.0508 80.047516 31.497539 121.44715 87.197858 -2599.0508 0 1515600 -2599.0513 -2599.0513 16.005249 -7.7727494 46.041945 9.7465522 -2599.0513 0 1515700 -2599.0513 -2599.0513 7.4127395 6.0092375 4.5160686 11.712912 -2599.0513 0 1515800 -2599.0513 -2599.0513 2.8179022 -0.82812078 3.9786211 5.3032064 -2599.0513 0 1515841 -2599.0513 -2599.0513 -0.50524545 -0.41373756 -0.66443308 -0.43756571 -2599.0513 0 Loop time of 1.18218 on 1 procs for 428 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 = -2599.02875889 -2599.05133383 -2599.05133383 Force two-norm initial, final = 9.62759 0.00102919 Force max component initial, final = 8.87549 0.000444426 Final line search alpha, max atom move = 1 0.000444426 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81146 | 0.81146 | 0.81146 | 0.0 | 68.64 Neigh | 0.22893 | 0.22893 | 0.22893 | 0.0 | 19.37 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 3.11 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.04 Other | | 0.1045 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 160 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515841 -2599.8243 -2599.8243 -5822.3289 2989.4422 -3448.9772 -17007.452 -2599.8243 0 1515900 -2599.8624 -2599.8624 -1113.7313 -664.34788 -1073.9208 -1602.9253 -2599.8624 0 1516000 -2599.8635 -2599.8635 -8.6864666 -7.2459614 11.242088 -30.055526 -2599.8635 0 1516100 -2599.8635 -2599.8635 -35.886835 -18.153981 -68.856507 -20.650017 -2599.8635 0 1516200 -2599.8635 -2599.8635 -7.3392745 -3.9531923 -3.7006869 -14.363944 -2599.8635 0 1516300 -2599.8635 -2599.8635 0.061836701 0.033608671 0.27475015 -0.12284872 -2599.8635 0 1516400 -2599.8635 -2599.8635 -0.037915451 0.024761467 -0.063702828 -0.07480499 -2599.8635 0 1516500 -2599.8635 -2599.8635 0.010143579 -0.0097489579 0.033412941 0.0067667535 -2599.8635 0 1516594 -2599.8635 -2599.8635 4.9742029e-05 6.9324365e-05 0.00012542462 -4.5522894e-05 -2599.8635 0 Loop time of 2.9251 on 1 procs for 753 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 = -2599.82432938 -2599.86354617 -2599.86354617 Force two-norm initial, final = 12.423 3.50767e-07 Force max component initial, final = 11.3757 8.65691e-08 Final line search alpha, max atom move = 1 8.65691e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1407 | 2.1407 | 2.1407 | 0.0 | 73.18 Neigh | 0.44573 | 0.44573 | 0.44573 | 0.0 | 15.24 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 3.50 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.03 Other | | 0.2352 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62692 ave 62692 max 62692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62692 Ave neighs/atom = 540.448 Neighbor list builds = 200 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 : 1516594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516594 -2600.7938 -2600.7938 -7010.4032 3647.1855 -4342.6113 -20335.784 -2600.7938 0 1516600 -2600.8326 -2600.8326 86.442944 2907.8776 -4821.5779 2173.0292 -2600.8326 0 1516700 -2600.8507 -2600.8507 70.249703 137.65582 29.760941 43.33235 -2600.8507 0 1516800 -2600.8508 -2600.8508 -58.352154 74.081637 -87.193524 -161.94457 -2600.8508 0 1516900 -2600.8508 -2600.8508 1.5802054 1.8397757 -2.8859618 5.7868023 -2600.8508 0 1517000 -2600.8508 -2600.8508 -0.82362114 -0.80856717 -0.30267132 -1.3596249 -2600.8508 0 1517100 -2600.8508 -2600.8508 0.091177565 -0.51969045 1.2931296 -0.49990643 -2600.8508 0 1517200 -2600.8508 -2600.8508 0.95825997 -0.18698942 1.8266599 1.2351094 -2600.8508 0 1517300 -2600.8508 -2600.8508 0.036960714 0.013974348 0.054008429 0.042899365 -2600.8508 0 1517400 -2600.8508 -2600.8508 -0.03685752 -0.056957156 -0.073092878 0.019477473 -2600.8508 0 1517500 -2600.8508 -2600.8508 0.0065434324 0.012669859 -0.0058833205 0.012843758 -2600.8508 0 1517600 -2600.8508 -2600.8508 0.00075933284 -0.00079643312 0.00091283094 0.0021616007 -2600.8508 0 1517650 -2600.8508 -2600.8508 -9.6833589e-06 -6.986232e-07 -9.1853091e-06 -1.9166144e-05 -2600.8508 0 Loop time of 3.8826 on 1 procs for 1056 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 = -2600.79382353 -2600.85076004 -2600.85076004 Force two-norm initial, final = 14.8927 2.43673e-07 Force max component initial, final = 13.5987 5.50474e-08 Final line search alpha, max atom move = 1 5.50474e-08 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9903 | 2.9903 | 2.9903 | 0.0 | 77.02 Neigh | 0.33515 | 0.33515 | 0.33515 | 0.0 | 8.63 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 3.23 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.03 Other | | 0.4303 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62772 ave 62772 max 62772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62772 Ave neighs/atom = 541.138 Neighbor list builds = 171 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 : 1517650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517650 -2601.8909 -2601.8909 -7957.3312 4274.2623 -5222.3502 -22923.906 -2601.8909 0 1517700 -2601.9602 -2601.9602 325.4151 317.43451 291.99995 366.81082 -2601.9602 0 1517800 -2601.9622 -2601.9622 -34.288339 46.475449 -50.337881 -99.002586 -2601.9622 0 1517900 -2601.9622 -2601.9622 -5.9338737 -7.7334788 -8.5362694 -1.5318728 -2601.9622 0 1518000 -2601.9622 -2601.9622 14.597128 3.1397525 25.215648 15.435984 -2601.9622 0 1518100 -2601.9622 -2601.9622 0.1857738 -0.40208783 0.95309511 0.0063141335 -2601.9622 0 1518179 -2601.9622 -2601.9622 -0.36886784 0.13076037 0.48385009 -1.721214 -2601.9622 0 Loop time of 1.82191 on 1 procs for 529 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 = -2601.89093057 -2601.96223297 -2601.96223297 Force two-norm initial, final = 16.8265 0.00124276 Force max component initial, final = 15.325 0.00115071 Final line search alpha, max atom move = 1 0.00115071 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 62.03 Neigh | 0.39858 | 0.39858 | 0.39858 | 0.0 | 21.88 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 5.89 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.016814 | 0.016814 | 0.016814 | 0.0 | 0.92 Other | | 0.1689 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62820 ave 62820 max 62820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62820 Ave neighs/atom = 541.552 Neighbor list builds = 177 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 : 1518179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518179 -2603.0272 -2603.0272 -7925.5048 5134.3418 -5869.1931 -23041.663 -2603.0272 0 1518200 -2603.0937 -2603.0937 1902.2632 7083.8951 841.33641 -2218.442 -2603.0937 0 1518300 -2603.101 -2603.101 -10.475888 -59.557116 1.5150737 26.61438 -2603.101 0 1518400 -2603.1011 -2603.1011 43.24318 60.193913 -143.55377 213.0894 -2603.1011 0 1518500 -2603.1011 -2603.1011 11.498049 5.9290622 29.543062 -0.97797579 -2603.1011 0 1518600 -2603.1011 -2603.1011 2.2529341 4.1409407 -2.2688554 4.8867169 -2603.1011 0 1518700 -2603.1011 -2603.1011 0.47196988 0.17366681 1.5840084 -0.34176553 -2603.1011 0 1518800 -2603.1011 -2603.1011 0.89947578 0.30165959 1.0914978 1.3052699 -2603.1011 0 1518900 -2603.1011 -2603.1011 0.030497611 -2.3545083 3.3704958 -0.9244947 -2603.1011 0 1519000 -2603.1011 -2603.1011 0.43206958 0.73562514 -0.14703678 0.70762038 -2603.1011 0 1519100 -2603.1011 -2603.1011 0.37459126 -0.43745419 0.9713302 0.58989776 -2603.1011 0 1519200 -2603.1011 -2603.1011 0.11121118 0.16304156 -0.042946728 0.21353869 -2603.1011 0 1519300 -2603.1011 -2603.1011 0.0023329185 6.8236353e-05 0.00063870523 0.0062918139 -2603.1011 0 1519400 -2603.1011 -2603.1011 5.0918738e-06 6.2218507e-05 9.2816033e-05 -0.00013975892 -2603.1011 0 1519500 -2603.1011 -2603.1011 2.5288912e-07 -3.727621e-07 -5.5014771e-07 1.6815772e-06 -2603.1011 0 1519534 -2603.1011 -2603.1011 5.6130893e-08 -4.6531922e-09 8.1396512e-08 9.1649359e-08 -2603.1011 0 Loop time of 3.78868 on 1 procs for 1355 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 = -2603.02721048 -2603.10109487 -2603.10109487 Force two-norm initial, final = 17.1256 1.42538e-10 Force max component initial, final = 15.3989 6.12539e-11 Final line search alpha, max atom move = 1 6.12539e-11 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8583 | 2.8583 | 2.8583 | 0.0 | 75.44 Neigh | 0.31372 | 0.31372 | 0.31372 | 0.0 | 8.28 Comm | 0.17461 | 0.17461 | 0.17461 | 0.0 | 4.61 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.01 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.04 Other | | 0.4401 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 205 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 : 1519534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519534 -2604.0533 -2604.0533 -7147.9226 5619.3257 -6364.3401 -20698.754 -2604.0533 0 1519600 -2604.1111 -2604.1111 -510.88006 179.51444 684.78545 -2396.9401 -2604.1111 0 1519700 -2604.1124 -2604.1124 3.1832596 -1.3223216 4.2346042 6.6374962 -2604.1124 0 1519800 -2604.1124 -2604.1124 19.997938 -7.0837155 18.137669 48.939859 -2604.1124 0 1519900 -2604.1124 -2604.1124 9.9562809 9.4781942 17.302626 3.0880222 -2604.1124 0 1519981 -2604.1124 -2604.1124 -0.31752577 0.85016916 -0.34705606 -1.4556904 -2604.1124 0 Loop time of 1.57309 on 1 procs for 447 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 = -2604.053329 -2604.11241032 -2604.11241032 Force two-norm initial, final = 15.7034 0.0013206 Force max component initial, final = 13.8289 0.000972619 Final line search alpha, max atom move = 1 0.000972619 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 66.55 Neigh | 0.34984 | 0.34984 | 0.34984 | 0.0 | 22.24 Comm | 0.055468 | 0.055468 | 0.055468 | 0.0 | 3.53 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.03 Other | | 0.1203 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519981 -2604.7561 -2604.7561 -4694.6106 6057.7906 -6393.8896 -13747.733 -2604.7561 0 1520000 -2604.7803 -2604.7803 -124.69001 489.98787 -1957.9967 1093.9388 -2604.7803 0 1520100 -2604.783 -2604.783 26.614247 31.419095 -44.467172 92.890818 -2604.783 0 1520200 -2604.7831 -2604.7831 -7.552269 -10.273362 0.63640141 -13.019846 -2604.7831 0 1520300 -2604.7831 -2604.7831 -7.8286039 -10.061713 -0.60246345 -12.821636 -2604.7831 0 1520400 -2604.7831 -2604.7831 -0.32858879 -0.13774595 -0.31974178 -0.52827864 -2604.7831 0 1520500 -2604.7831 -2604.7831 -0.0023905872 -0.0040917351 -0.00079850547 -0.002281521 -2604.7831 0 1520507 -2604.7831 -2604.7831 0.022118291 0.0097623285 0.021545733 0.03504681 -2604.7831 0 Loop time of 1.34333 on 1 procs for 526 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 = -2604.75612162 -2604.78305431 -2604.78305431 Force two-norm initial, final = 11.385 2.85861e-05 Force max component initial, final = 9.18248 2.341e-05 Final line search alpha, max atom move = 1 2.341e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95605 | 0.95605 | 0.95605 | 0.0 | 71.17 Neigh | 0.19803 | 0.19803 | 0.19803 | 0.0 | 14.74 Comm | 0.043767 | 0.043767 | 0.043767 | 0.0 | 3.26 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.04 Other | | 0.1448 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 170 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 : 1520507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520507 -2604.8896 -2604.8896 -681.17246 6253.7346 -5787.5063 -2509.7457 -2604.8896 0 1520600 -2604.891 -2604.891 -5.6123942 18.905937 6.5599966 -42.303117 -2604.891 0 1520700 -2604.8911 -2604.8911 -0.011043214 -0.54668062 2.7056133 -2.1920624 -2604.8911 0 1520800 -2604.8911 -2604.8911 0.79628071 -0.21598032 -4.0373899 6.6422124 -2604.8911 0 1520900 -2604.8911 -2604.8911 -0.11886915 -0.06913863 -0.19368443 -0.093784387 -2604.8911 0 1521000 -2604.8911 -2604.8911 -0.00013307637 4.5726508e-05 -0.00036680738 -7.8148241e-05 -2604.8911 0 1521100 -2604.8911 -2604.8911 3.4525885e-07 -5.7393529e-07 8.7497531e-07 7.3473653e-07 -2604.8911 0 1521137 -2604.8911 -2604.8911 -4.9516834e-07 -6.2601368e-07 -4.082917e-07 -4.5119963e-07 -2604.8911 0 Loop time of 2.0825 on 1 procs for 630 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 = -2604.88955452 -2604.89105065 -2604.89105065 Force two-norm initial, final = 5.96249 7.21833e-10 Force max component initial, final = 4.17633 4.17982e-10 Final line search alpha, max atom move = 1 4.17982e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 74.45 Neigh | 0.2148 | 0.2148 | 0.2148 | 0.0 | 10.31 Comm | 0.085761 | 0.085761 | 0.085761 | 0.0 | 4.12 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.03 Other | | 0.2307 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521137 -2604.2916 -2604.2916 4483.6482 5830.4294 -4578.1945 12198.71 -2604.2916 0 1521200 -2604.31 -2604.31 136.66859 71.075763 195.00681 143.92319 -2604.31 0 1521300 -2604.3108 -2604.3108 5.3670763 -28.270897 37.452528 6.9195978 -2604.3108 0 1521400 -2604.3108 -2604.3108 -6.7787886 -3.8508593 -8.151826 -8.3336805 -2604.3108 0 1521457 -2604.3108 -2604.3108 -1.0456501 -1.753432 -0.2157179 -1.1678004 -2604.3108 0 Loop time of 0.793277 on 1 procs for 320 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 = -2604.29155361 -2604.31082523 -2604.31082523 Force two-norm initial, final = 9.96897 0.00158353 Force max component initial, final = 8.14628 0.00117102 Final line search alpha, max atom move = 1 0.00117102 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49888 | 0.49888 | 0.49888 | 0.0 | 62.89 Neigh | 0.17642 | 0.17642 | 0.17642 | 0.0 | 22.24 Comm | 0.045284 | 0.045284 | 0.045284 | 0.0 | 5.71 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.05 Other | | 0.07224 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 136 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 : 1521457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521457 -2603.0065 -2603.0065 9669.6469 4814.7586 -3099.316 27293.498 -2603.0065 0 1521500 -2603.0924 -2603.0924 216.99975 729.22802 58.946889 -137.17567 -2603.0924 0 1521600 -2603.096 -2603.096 53.732079 3.412299 33.696514 124.08743 -2603.096 0 1521700 -2603.0961 -2603.0961 -27.269058 71.948253 -63.413818 -90.341609 -2603.0961 0 1521800 -2603.0961 -2603.0961 -3.5452246 -7.5573449 -4.8932145 1.8148855 -2603.0961 0 1521900 -2603.0961 -2603.0961 2.0746558 0.78289274 2.6022358 2.8388388 -2603.0961 0 1522000 -2603.0961 -2603.0961 0.60682258 1.2398994 1.6027166 -1.0221483 -2603.0961 0 1522100 -2603.0961 -2603.0961 -1.0791753 -0.9963204 -0.56931785 -1.6718875 -2603.0961 0 1522200 -2603.0961 -2603.0961 -0.0064738893 -0.0015076779 -0.0008436279 -0.017070362 -2603.0961 0 1522300 -2603.0961 -2603.0961 -6.0890292e-05 7.5468862e-05 6.6307144e-06 -0.00026477045 -2603.0961 0 1522400 -2603.0961 -2603.0961 2.0320381e-07 -5.0612278e-08 -4.2283172e-07 1.0830554e-06 -2603.0961 0 1522469 -2603.0961 -2603.0961 -1.3313142e-07 -2.523493e-07 -2.0495247e-07 5.7907515e-08 -2603.0961 0 Loop time of 1.96886 on 1 procs for 1012 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 = -2603.0065384 -2603.09607041 -2603.09607041 Force two-norm initial, final = 19.7214 2.76511e-10 Force max component initial, final = 18.2293 1.686e-10 Final line search alpha, max atom move = 1 1.686e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 76.08 Neigh | 0.22313 | 0.22313 | 0.22313 | 0.0 | 11.33 Comm | 0.067388 | 0.067388 | 0.067388 | 0.0 | 3.42 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.05 Other | | 0.179 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 164 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 : 1522469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522469 -2601.277 -2601.277 13407.785 3094.7464 -1665.8921 38794.499 -2601.277 0 1522500 -2601.4348 -2601.4348 -766.24838 -1087.542 -1019.4223 -191.78079 -2601.4348 0 1522600 -2601.4495 -2601.4495 -70.721877 -151.27719 -246.76486 185.87642 -2601.4495 0 1522700 -2601.4495 -2601.4495 -8.5291812 -15.306583 -6.7909691 -3.4899913 -2601.4495 0 1522800 -2601.4496 -2601.4496 -3.9667137 -5.4573021 -2.786741 -3.656098 -2601.4496 0 1522900 -2601.4496 -2601.4496 -0.60802626 12.970476 -0.82660779 -13.967947 -2601.4496 0 1523000 -2601.4496 -2601.4496 -2.2859739 -1.744504 -1.6018452 -3.5115724 -2601.4496 0 1523100 -2601.4496 -2601.4496 -0.60442054 -0.60948934 0.019519305 -1.2232916 -2601.4496 0 1523200 -2601.4496 -2601.4496 -1.0492953 -0.79972809 -0.40038558 -1.9477722 -2601.4496 0 1523300 -2601.4496 -2601.4496 -0.056822279 -0.015463363 -0.13253359 -0.022469886 -2601.4496 0 1523400 -2601.4496 -2601.4496 -0.034041506 -0.042976805 -0.054713565 -0.0044341479 -2601.4496 0 1523412 -2601.4496 -2601.4496 -0.018782309 -0.011065114 -0.068238578 0.022956764 -2601.4496 0 Loop time of 2.27508 on 1 procs for 943 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 = -2601.27697759 -2601.44956934 -2601.44956934 Force two-norm initial, final = 27.5901 6.11657e-05 Force max component initial, final = 25.919 4.56114e-05 Final line search alpha, max atom move = 1 4.56114e-05 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6018 | 1.6018 | 1.6018 | 0.0 | 70.40 Neigh | 0.35397 | 0.35397 | 0.35397 | 0.0 | 15.56 Comm | 0.12655 | 0.12655 | 0.12655 | 0.0 | 5.56 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.1916 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 243 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 : 1523412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523412 -2599.3851 -2599.3851 15276.615 1129.3286 -410.47517 45110.992 -2599.3851 0 1523500 -2599.6085 -2599.6085 -1016.139 -1302.1553 461.78151 -2208.0433 -2599.6085 0 1523600 -2599.6089 -2599.6089 -181.94279 -208.74662 -124.57107 -212.51068 -2599.6089 0 1523700 -2599.6089 -2599.6089 -50.689232 -51.306942 -131.81566 31.054904 -2599.6089 0 1523800 -2599.6089 -2599.6089 -5.7840894 -1.931837 -8.0341425 -7.3862885 -2599.6089 0 1523900 -2599.6089 -2599.6089 -2.6122847 0.27944771 -1.3512012 -6.7651006 -2599.6089 0 1524000 -2599.6089 -2599.6089 -1.5182723 -1.4700185 -0.91214766 -2.1726507 -2599.6089 0 1524100 -2599.6089 -2599.6089 -0.50083745 -0.34313436 -0.47572596 -0.68365205 -2599.6089 0 1524200 -2599.6089 -2599.6089 0.0032714439 0.0022657649 0.0046473532 0.0029012136 -2599.6089 0 1524300 -2599.6089 -2599.6089 4.4357411e-05 0.00015124002 0.00011913401 -0.0001373018 -2599.6089 0 1524400 -2599.6089 -2599.6089 -8.8851144e-09 4.0674839e-05 -4.5862995e-05 5.1615012e-06 -2599.6089 0 1524472 -2599.6089 -2599.6089 8.4117888e-08 -4.3665973e-08 2.4186786e-07 5.4151773e-08 -2599.6089 0 Loop time of 2.27076 on 1 procs for 1060 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 = -2599.38507819 -2599.60892768 -2599.60892768 Force two-norm initial, final = 31.9494 2.81975e-10 Force max component initial, final = 30.1526 1.61745e-10 Final line search alpha, max atom move = 1 1.61745e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6354 | 1.6354 | 1.6354 | 0.0 | 72.02 Neigh | 0.32508 | 0.32508 | 0.32508 | 0.0 | 14.32 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 4.65 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.06 Other | | 0.2031 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 254 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 : 1524472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524472 -2597.5334 -2597.5334 15595.308 -326.59387 327.05903 46785.458 -2597.5334 0 1524500 -2597.746 -2597.746 -390.0462 -1200.512 -838.60777 868.98113 -2597.746 0 1524600 -2597.7666 -2597.7666 -230.85918 -272.51741 -255.22688 -164.83326 -2597.7666 0 1524700 -2597.7669 -2597.7669 -91.413202 7.1422744 -374.07114 92.689259 -2597.7669 0 1524800 -2597.7669 -2597.7669 7.6369744 -10.561223 1.1637581 32.308388 -2597.7669 0 1524900 -2597.7669 -2597.7669 -3.0040158 -5.4400559 -5.2935557 1.7215642 -2597.7669 0 1525000 -2597.7669 -2597.7669 0.70951174 0.42052892 1.1871408 0.52086551 -2597.7669 0 1525100 -2597.7669 -2597.7669 0.00024841573 0.0014874226 -0.00038010726 -0.00036206812 -2597.7669 0 1525115 -2597.7669 -2597.7669 -0.00028279392 -0.00062232974 -0.0052996046 0.0050735526 -2597.7669 0 Loop time of 1.87947 on 1 procs for 643 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 = -2597.53344521 -2597.76689276 -2597.76689276 Force two-norm initial, final = 33.0832 5.50934e-06 Force max component initial, final = 31.2882 3.54589e-06 Final line search alpha, max atom move = 1 3.54589e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 61.49 Neigh | 0.49562 | 0.49562 | 0.49562 | 0.0 | 26.37 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 5.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.1223 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 244 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 : 1525115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525115 -2595.8284 -2595.8284 14768.317 -1253.3116 596.51464 44961.747 -2595.8284 0 1525200 -2596.0395 -2596.0395 -515.20096 -4787.1259 294.59212 2946.9308 -2596.0395 0 1525300 -2596.0406 -2596.0406 -5.2903862 -92.338234 -31.341289 107.80836 -2596.0406 0 1525400 -2596.0407 -2596.0407 3.9236964 41.755851 -22.160352 -7.8244102 -2596.0407 0 1525500 -2596.0407 -2596.0407 -8.3736543 -17.295532 -35.880637 28.055206 -2596.0407 0 1525600 -2596.0407 -2596.0407 2.7709475 4.8667437 0.060441965 3.3856567 -2596.0407 0 1525616 -2596.0407 -2596.0407 -0.58913884 -0.50205059 -0.72021764 -0.5451483 -2596.0407 0 Loop time of 1.73935 on 1 procs for 501 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 = -2595.82836498 -2596.04068685 -2596.04068685 Force two-norm initial, final = 31.7699 0.0011729 Force max component initial, final = 30.085 0.000482147 Final line search alpha, max atom move = 1 0.000482147 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 61.74 Neigh | 0.45017 | 0.45017 | 0.45017 | 0.0 | 25.88 Comm | 0.068555 | 0.068555 | 0.068555 | 0.0 | 3.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.03 Other | | 0.1461 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 239 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 : 1525616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525616 -2594.3194 -2594.3194 13497.196 -1825.5973 837.47628 41479.708 -2594.3194 0 1525700 -2594.4944 -2594.4944 -138.61931 -262.81269 -241.35456 88.309335 -2594.4944 0 1525800 -2594.4969 -2594.4969 -53.020607 -14.852683 -67.653619 -76.555518 -2594.4969 0 1525900 -2594.4969 -2594.4969 -72.57125 -52.430307 -119.98987 -45.293576 -2594.4969 0 1526000 -2594.4969 -2594.4969 2.3366273 1.4031505 4.0467496 1.5599816 -2594.4969 0 1526100 -2594.4969 -2594.4969 -0.1780749 -0.80911201 -1.7842197 2.059107 -2594.4969 0 1526200 -2594.4969 -2594.4969 -0.63456929 -1.6628227 1.3999521 -1.6408373 -2594.4969 0 1526296 -2594.4969 -2594.4969 -0.041912541 0.20537025 -0.1680978 -0.16301008 -2594.4969 0 Loop time of 2.09569 on 1 procs for 680 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 = -2594.3193771 -2594.49689704 -2594.49689704 Force two-norm initial, final = 29.2703 0.000231473 Force max component initial, final = 27.7701 0.000137575 Final line search alpha, max atom move = 1 0.000137575 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 64.08 Neigh | 0.32662 | 0.32662 | 0.32662 | 0.0 | 15.59 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 6.78 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.04 Other | | 0.283 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 210 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 : 1526296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526296 -2593.028 -2593.028 11544.194 -2155.1233 875.37154 35912.333 -2593.028 0 1526300 -2593.0854 -2593.0854 -36499.717 -51172.781 -52830.52 -5495.8491 -2593.0854 0 1526400 -2593.163 -2593.163 242.65927 887.94173 934.43604 -1094.4 -2593.163 0 1526500 -2593.1634 -2593.1634 130.10215 187.83973 81.865822 120.6009 -2593.1634 0 1526600 -2593.1634 -2593.1634 -15.289848 -7.7454137 -22.561885 -15.562245 -2593.1634 0 1526700 -2593.1634 -2593.1634 -3.5867008 -1.7752068 -0.12800488 -8.8568908 -2593.1634 0 1526800 -2593.1634 -2593.1634 0.39575341 1.5830733 -0.7381016 0.34228854 -2593.1634 0 1526900 -2593.1634 -2593.1634 -0.17126208 -0.073176716 -0.25620686 -0.18440266 -2593.1634 0 1527000 -2593.1634 -2593.1634 -0.59571857 -2.0739476 -0.23198195 0.5187738 -2593.1634 0 1527100 -2593.1634 -2593.1634 -0.00016591732 0.00055672175 -0.0010801983 2.5724561e-05 -2593.1634 0 1527200 -2593.1634 -2593.1634 -4.0708272e-08 9.4756987e-08 -9.0840624e-08 -1.2604118e-07 -2593.1634 0 1527300 -2593.1634 -2593.1634 1.7044409e-08 1.0148423e-07 2.9204142e-08 -7.9555141e-08 -2593.1634 0 1527304 -2593.1634 -2593.1634 3.7397074e-08 1.1360077e-08 -3.6907203e-08 1.3773835e-07 -2593.1634 0 Loop time of 1.87204 on 1 procs for 1008 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 = -2593.02798333 -2593.1633938 -2593.1633938 Force two-norm initial, final = 25.3698 1.41058e-10 Force max component initial, final = 24.0553 9.22607e-11 Final line search alpha, max atom move = 1 9.22607e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 74.45 Neigh | 0.21893 | 0.21893 | 0.21893 | 0.0 | 11.69 Comm | 0.071561 | 0.071561 | 0.071561 | 0.0 | 3.82 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.06 Other | | 0.1865 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 211 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 : 1527304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527304 -2591.9472 -2591.9472 9649.6771 -2191.6922 736.01259 30404.711 -2591.9472 0 1527400 -2592.0443 -2592.0443 714.69294 1850.0027 461.28354 -167.20741 -2592.0443 0 1527500 -2592.0449 -2592.0449 31.625634 76.025115 139.76221 -120.91042 -2592.0449 0 1527600 -2592.0449 -2592.0449 14.607993 -19.070736 79.351261 -16.456546 -2592.0449 0 1527700 -2592.045 -2592.045 -4.9572973 -6.526002 -3.5950545 -4.7508354 -2592.045 0 1527800 -2592.045 -2592.045 1.916815 4.1015936 1.341978 0.30687336 -2592.045 0 1527900 -2592.045 -2592.045 0.17314617 0.096800934 0.85486514 -0.43222756 -2592.045 0 1528000 -2592.045 -2592.045 0.11229134 -0.12385085 0.86165639 -0.40093152 -2592.045 0 1528100 -2592.045 -2592.045 0.046946173 0.030169082 0.063509907 0.04715953 -2592.045 0 1528200 -2592.045 -2592.045 0.00038675836 0.000176349 0.00047291041 0.00051101568 -2592.045 0 1528294 -2592.045 -2592.045 2.0875019e-07 8.0232572e-06 -3.1443444e-06 -4.2526622e-06 -2592.045 0 Loop time of 1.99529 on 1 procs for 990 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 = -2591.94718815 -2592.0449526 -2592.0449526 Force two-norm initial, final = 21.4802 7.6554e-09 Force max component initial, final = 20.3754 5.37906e-09 Final line search alpha, max atom move = 1 5.37906e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 71.92 Neigh | 0.29327 | 0.29327 | 0.29327 | 0.0 | 14.70 Comm | 0.092494 | 0.092494 | 0.092494 | 0.0 | 4.64 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.05 Other | | 0.1732 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 195 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 : 1528294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528294 -2591.0721 -2591.0721 7645.7759 -2196.4199 530.33949 24603.408 -2591.0721 0 1528300 -2591.1155 -2591.1155 -826.57488 -855.97581 465.80643 -2089.5553 -2591.1155 0 1528400 -2591.1372 -2591.1372 -279.08645 -132.44084 -640.54272 -64.27578 -2591.1372 0 1528500 -2591.1374 -2591.1374 -13.546016 -0.8829993 -25.994825 -13.760222 -2591.1374 0 1528600 -2591.1374 -2591.1374 1.9481933 12.165484 -4.9191691 -1.4017353 -2591.1374 0 1528700 -2591.1374 -2591.1374 -3.4226042 -3.0566496 -8.8912144 1.6800516 -2591.1374 0 1528800 -2591.1374 -2591.1374 -0.057793396 -0.41890301 0.95186348 -0.70634065 -2591.1374 0 1528900 -2591.1374 -2591.1374 0.0037298883 -0.038788553 -0.1151369 0.16511512 -2591.1374 0 1529000 -2591.1374 -2591.1374 0.43853634 0.4022119 0.61621792 0.2971792 -2591.1374 0 1529100 -2591.1374 -2591.1374 7.725275e-05 0.0013170389 -0.0015445593 0.00045927863 -2591.1374 0 1529143 -2591.1374 -2591.1374 0.0012427946 7.1892748e-05 0.0018633118 0.0017931792 -2591.1374 0 Loop time of 1.87225 on 1 procs for 849 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 = -2591.07210966 -2591.13736773 -2591.13736773 Force two-norm initial, final = 17.4034 2.34195e-06 Force max component initial, final = 16.4942 1.24953e-06 Final line search alpha, max atom move = 1 1.24953e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3223 | 1.3223 | 1.3223 | 0.0 | 70.63 Neigh | 0.30475 | 0.30475 | 0.30475 | 0.0 | 16.28 Comm | 0.06442 | 0.06442 | 0.06442 | 0.0 | 3.44 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.1796 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 220 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 : 1529143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529143 -2590.3944 -2590.3944 5922.8222 -1846.3385 472.06809 19142.737 -2590.3944 0 1529200 -2590.4332 -2590.4332 507.4736 2278.4897 -204.64857 -551.42032 -2590.4332 0 1529300 -2590.4343 -2590.4343 -243.1343 -378.46927 -212.15258 -138.78104 -2590.4343 0 1529400 -2590.4343 -2590.4343 6.2655714 17.250744 40.246904 -38.700934 -2590.4343 0 1529500 -2590.4343 -2590.4343 0.04194175 1.8668496 -1.564842 -0.17618234 -2590.4343 0 1529600 -2590.4343 -2590.4343 -0.086046343 -0.1091916 -0.089205041 -0.059742392 -2590.4343 0 1529700 -2590.4343 -2590.4343 0.0023169276 -0.0073818825 0.0002767065 0.014055959 -2590.4343 0 1529800 -2590.4343 -2590.4343 7.4210671e-06 -2.8000202e-05 3.0133844e-05 2.012956e-05 -2590.4343 0 1529895 -2590.4343 -2590.4343 1.8688686e-08 -2.4102615e-07 -1.4269853e-07 4.3979074e-07 -2590.4343 0 Loop time of 1.64999 on 1 procs for 752 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 = -2590.39442708 -2590.4343015 -2590.4343015 Force two-norm initial, final = 13.5414 7.44561e-10 Force max component initial, final = 12.8375 2.94933e-10 Final line search alpha, max atom move = 1 2.94933e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2157 | 1.2157 | 1.2157 | 0.0 | 73.68 Neigh | 0.23645 | 0.23645 | 0.23645 | 0.0 | 14.33 Comm | 0.053162 | 0.053162 | 0.053162 | 0.0 | 3.22 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.1437 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 162 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 : 1529895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529895 -2589.9073 -2589.9073 4367.0359 -1174.5268 439.0236 13836.611 -2589.9073 0 1529900 -2589.9202 -2589.9202 -8379.2822 -8059.9248 -6645.7212 -10432.2 -2589.9202 0 1530000 -2589.9282 -2589.9282 -1054.5891 -1212.4285 -977.20004 -974.13879 -2589.9282 0 1530100 -2589.9283 -2589.9283 10.380755 16.390763 8.9941124 5.7573903 -2589.9283 0 1530200 -2589.9283 -2589.9283 2.4320817 2.3136057 2.5986332 2.3840061 -2589.9283 0 1530300 -2589.9283 -2589.9283 0.41182803 -2.5619508 5.3654895 -1.5680546 -2589.9283 0 1530400 -2589.9283 -2589.9283 0.096207781 0.22244894 0.68326025 -0.61708585 -2589.9283 0 1530486 -2589.9283 -2589.9283 -0.53755843 -0.64366243 -0.22115344 -0.74785942 -2589.9283 0 Loop time of 1.24374 on 1 procs for 591 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 = -2589.90730537 -2589.92833253 -2589.92833253 Force two-norm initial, final = 9.77366 0.000772905 Force max component initial, final = 9.2815 0.000501662 Final line search alpha, max atom move = 1 0.000501662 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90367 | 0.90367 | 0.90367 | 0.0 | 72.66 Neigh | 0.1805 | 0.1805 | 0.1805 | 0.0 | 14.51 Comm | 0.054524 | 0.054524 | 0.054524 | 0.0 | 4.38 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.05 Other | | 0.1042 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530486 -2589.6036 -2589.6036 2633.8659 -902.23582 227.32725 8576.5062 -2589.6036 0 1530500 -2589.6103 -2589.6103 -2362.8242 -360.79817 -4425.1439 -2302.5304 -2589.6103 0 1530600 -2589.6117 -2589.6117 3.2500199 -13.488111 -10.458762 33.696933 -2589.6117 0 1530700 -2589.6118 -2589.6118 18.06751 15.936613 1.0040309 37.261887 -2589.6118 0 1530800 -2589.6118 -2589.6118 -1.5843761 -2.4183862 -2.2393382 -0.095403755 -2589.6118 0 1530900 -2589.6118 -2589.6118 0.41969625 0.35118482 0.88797682 0.019927128 -2589.6118 0 1531000 -2589.6118 -2589.6118 0.22457171 -0.084775892 0.59351119 0.16497983 -2589.6118 0 1531100 -2589.6118 -2589.6118 0.32332318 0.40590433 0.053788957 0.51027626 -2589.6118 0 1531200 -2589.6118 -2589.6118 0.1064028 0.31790413 0.0040977024 -0.0027934336 -2589.6118 0 1531300 -2589.6118 -2589.6118 0.00056594162 -0.003986969 0.0028387872 0.0028460066 -2589.6118 0 1531400 -2589.6118 -2589.6118 0.00027211707 0.00044790059 0.00015359738 0.00021485323 -2589.6118 0 1531413 -2589.6118 -2589.6118 -8.1485171e-05 -2.1612284e-05 -0.00016812506 -5.4718166e-05 -2589.6118 0 Loop time of 1.81804 on 1 procs for 927 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 = -2589.6035757 -2589.61178407 -2589.61178407 Force two-norm initial, final = 6.06645 1.26673e-07 Force max component initial, final = 5.75417 1.12811e-07 Final line search alpha, max atom move = 1 1.12811e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4256 | 1.4256 | 1.4256 | 0.0 | 78.42 Neigh | 0.14697 | 0.14697 | 0.14697 | 0.0 | 8.08 Comm | 0.072035 | 0.072035 | 0.072035 | 0.0 | 3.96 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.05 Other | | 0.1721 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 134 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 : 1531413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531413 -2589.4803 -2589.4803 1149.4517 -198.06542 95.950038 3550.4705 -2589.4803 0 1531500 -2589.4817 -2589.4817 121.64414 -21.111245 186.34486 199.6988 -2589.4817 0 1531600 -2589.4817 -2589.4817 3.2951304 3.594593 3.9253897 2.3654083 -2589.4817 0 1531700 -2589.4817 -2589.4817 -0.39086478 -0.16962092 -1.7148083 0.71183488 -2589.4817 0 1531800 -2589.4817 -2589.4817 0.1272935 0.30675058 -0.030512241 0.10564216 -2589.4817 0 1531900 -2589.4817 -2589.4817 -0.015112311 -0.019027276 -0.015703828 -0.01060583 -2589.4817 0 1531954 -2589.4817 -2589.4817 -0.015916743 -0.040284763 0.025495473 -0.032960938 -2589.4817 0 Loop time of 1.07983 on 1 procs for 541 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 = -2589.48030799 -2589.48172265 -2589.48172265 Force two-norm initial, final = 2.50006 3.89743e-05 Force max component initial, final = 2.38238 2.70326e-05 Final line search alpha, max atom move = 1 2.70326e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85417 | 0.85417 | 0.85417 | 0.0 | 79.10 Neigh | 0.07692 | 0.07692 | 0.07692 | 0.0 | 7.12 Comm | 0.036446 | 0.036446 | 0.036446 | 0.0 | 3.38 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.05 Other | | 0.1115 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531954 -2589.5363 -2589.5363 -380.85512 273.21653 -32.824601 -1382.9573 -2589.5363 0 1532000 -2589.5365 -2589.5365 -60.66473 -68.217509 -19.804121 -93.97256 -2589.5365 0 1532100 -2589.5365 -2589.5365 -0.73492868 -3.6408698 -1.8276423 3.2637261 -2589.5365 0 1532200 -2589.5365 -2589.5365 1.7440606 -2.3109367 3.4035942 4.1395244 -2589.5365 0 1532300 -2589.5365 -2589.5365 0.61754627 0.95978832 0.26788075 0.62496975 -2589.5365 0 1532400 -2589.5365 -2589.5365 0.011689743 0.13284821 0.047053641 -0.14483263 -2589.5365 0 1532468 -2589.5365 -2589.5365 -0.0014480658 -0.0013135108 -0.002349903 -0.00068078348 -2589.5365 0 Loop time of 1.01807 on 1 procs for 514 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 = -2589.53628858 -2589.53651455 -2589.53651455 Force two-norm initial, final = 0.991728 4.84482e-06 Force max component initial, final = 0.928017 1.57685e-06 Final line search alpha, max atom move = 1 1.57685e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80016 | 0.80016 | 0.80016 | 0.0 | 78.60 Neigh | 0.089275 | 0.089275 | 0.089275 | 0.0 | 8.77 Comm | 0.032986 | 0.032986 | 0.032986 | 0.0 | 3.24 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.09499 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532468 -2589.7711 -2589.7711 -1871.0888 551.87153 13.386194 -6178.5241 -2589.7711 0 1532500 -2589.7753 -2589.7753 -68.368891 -95.10053 -166.46624 56.460093 -2589.7753 0 1532600 -2589.7757 -2589.7757 21.932646 32.980433 7.0616283 25.755876 -2589.7757 0 1532700 -2589.7757 -2589.7757 -2.5722938 -1.6874285 -5.0935972 -0.93585584 -2589.7757 0 1532800 -2589.7757 -2589.7757 2.4916043 3.6013171 6.4328058 -2.55931 -2589.7757 0 1532900 -2589.7757 -2589.7757 0.03318947 0.038723389 0.0026770239 0.058167998 -2589.7757 0 1533000 -2589.7757 -2589.7757 -2.8984924e-05 0.00012503692 0.00020102782 -0.00041301952 -2589.7757 0 1533041 -2589.7757 -2589.7757 3.1303577e-05 0.00012756581 0.00097249623 -0.0010061513 -2589.7757 0 Loop time of 1.2238 on 1 procs for 573 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 = -2589.77113157 -2589.77568059 -2589.77568059 Force two-norm initial, final = 4.36376 9.53693e-07 Force max component initial, final = 4.14595 6.75152e-07 Final line search alpha, max atom move = 1 6.75152e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95007 | 0.95007 | 0.95007 | 0.0 | 77.63 Neigh | 0.13616 | 0.13616 | 0.13616 | 0.0 | 11.13 Comm | 0.041656 | 0.041656 | 0.041656 | 0.0 | 3.40 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.05 Other | | 0.09517 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 134 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 : 1533041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533041 -2590.1883 -2590.1883 -3243.8338 1165.1302 -78.822216 -10817.809 -2590.1883 0 1533100 -2590.2019 -2590.2019 -91.530848 -107.79931 47.130266 -213.9235 -2590.2019 0 1533200 -2590.2024 -2590.2024 31.857362 85.629049 38.016904 -28.073865 -2590.2024 0 1533300 -2590.2024 -2590.2024 22.535975 18.183507 25.036404 24.388012 -2590.2024 0 1533400 -2590.2024 -2590.2024 0.22089665 -1.9200461 1.5009612 1.0817748 -2590.2024 0 1533500 -2590.2024 -2590.2024 0.0050236389 -0.0063459223 -7.1348546e-05 0.021488188 -2590.2024 0 1533600 -2590.2024 -2590.2024 0.0027863811 0.0015116641 0.0051735511 0.0016739279 -2590.2024 0 1533700 -2590.2024 -2590.2024 0.0044340059 0.0053766893 0.0035762996 0.004349029 -2590.2024 0 1533800 -2590.2024 -2590.2024 -1.1977481e-06 2.2142857e-05 3.6055934e-05 -6.1792035e-05 -2590.2024 0 1533877 -2590.2024 -2590.2024 7.446886e-07 1.007462e-06 1.040983e-06 1.8562079e-07 -2590.2024 0 Loop time of 1.65634 on 1 procs for 836 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 = -2590.18829745 -2590.20244366 -2590.20244366 Force two-norm initial, final = 7.65475 9.93032e-10 Force max component initial, final = 7.25837 6.98362e-10 Final line search alpha, max atom move = 1 6.98362e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2729 | 1.2729 | 1.2729 | 0.0 | 76.85 Neigh | 0.1728 | 0.1728 | 0.1728 | 0.0 | 10.43 Comm | 0.065451 | 0.065451 | 0.065451 | 0.0 | 3.95 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.05 Other | | 0.1441 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 Neighbor list builds = 142 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 : 1533877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533877 -2590.7931 -2590.7931 -4916.1353 1245.0937 -478.16134 -15515.338 -2590.7931 0 1533900 -2590.8186 -2590.8186 -279.17076 917.77969 -1231.8416 -523.4504 -2590.8186 0 1534000 -2590.8224 -2590.8224 -4.541299 305.74463 174.37525 -493.74378 -2590.8224 0 1534100 -2590.8226 -2590.8226 47.681452 110.72408 3.9447272 28.375552 -2590.8226 0 1534200 -2590.8226 -2590.8226 -14.382434 1.239101 21.997001 -66.383404 -2590.8226 0 1534300 -2590.8226 -2590.8226 -0.95917143 -4.6275005 0.80262719 0.94735905 -2590.8226 0 1534400 -2590.8226 -2590.8226 0.1876377 -0.45505751 0.23511776 0.78285285 -2590.8226 0 1534500 -2590.8226 -2590.8226 0.013782471 -0.10886306 0.20414953 -0.053939057 -2590.8226 0 1534600 -2590.8226 -2590.8226 0.01998294 0.039022511 -0.00064908656 0.021575397 -2590.8226 0 1534700 -2590.8226 -2590.8226 2.3239851e-05 7.9885784e-05 -2.589041e-05 1.5724178e-05 -2590.8226 0 1534800 -2590.8226 -2590.8226 -4.793512e-07 4.3826516e-07 -5.3500515e-07 -1.3413136e-06 -2590.8226 0 1534889 -2590.8226 -2590.8226 9.238451e-09 2.5854481e-07 1.3123076e-07 -3.6206022e-07 -2590.8226 0 Loop time of 2.32868 on 1 procs for 1012 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 = -2590.79310423 -2590.82259502 -2590.82259502 Force two-norm initial, final = 10.9542 3.16298e-10 Force max component initial, final = 10.4086 2.4289e-10 Final line search alpha, max atom move = 1 2.4289e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7971 | 1.7971 | 1.7971 | 0.0 | 77.17 Neigh | 0.24916 | 0.24916 | 0.24916 | 0.0 | 10.70 Comm | 0.090839 | 0.090839 | 0.090839 | 0.0 | 3.90 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.05 Other | | 0.1902 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62660 ave 62660 max 62660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62660 Ave neighs/atom = 540.172 Neighbor list builds = 200 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 : 1534889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534889 -2591.5927 -2591.5927 -6296.4929 1613.6345 -505.31193 -19997.801 -2591.5927 0 1534900 -2591.6326 -2591.6326 -4018.4367 -6869.2425 -4453.7553 -732.31227 -2591.6326 0 1535000 -2591.6425 -2591.6425 -33.394485 -131.29968 -74.693274 105.8095 -2591.6425 0 1535100 -2591.6428 -2591.6428 -25.766361 27.207653 -26.954287 -77.552448 -2591.6428 0 1535200 -2591.6428 -2591.6428 -19.674904 -32.03139 3.1733026 -30.166625 -2591.6428 0 1535300 -2591.6428 -2591.6428 -8.2716373 -22.251916 -11.961867 9.3988713 -2591.6428 0 1535400 -2591.6428 -2591.6428 6.5585182 4.5760077 5.9156038 9.1839431 -2591.6428 0 1535500 -2591.6428 -2591.6428 -0.45092977 -0.82323596 -0.0060018011 -0.52355154 -2591.6428 0 1535600 -2591.6428 -2591.6428 0.0066673584 0.0035376122 0.0076394101 0.0088250529 -2591.6428 0 1535633 -2591.6428 -2591.6428 0.0026343598 0.10048515 0.069481427 -0.1620635 -2591.6428 0 Loop time of 2.12922 on 1 procs for 744 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 = -2591.59273257 -2591.64277503 -2591.64277503 Force two-norm initial, final = 14.1215 0.000136395 Force max component initial, final = 13.4126 0.000108696 Final line search alpha, max atom move = 1 0.000108696 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 65.35 Neigh | 0.44275 | 0.44275 | 0.44275 | 0.0 | 20.79 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 5.37 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.05 Other | | 0.1794 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 232 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 : 1535633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535633 -2592.595 -2592.595 -7790.1758 1728.975 -695.54716 -24403.955 -2592.595 0 1535700 -2592.6689 -2592.6689 -86.922433 -79.7735 -261.07025 80.076452 -2592.6689 0 1535800 -2592.671 -2592.671 -210.07291 -220.51398 -102.8895 -306.81524 -2592.671 0 1535900 -2592.671 -2592.671 -23.665649 -23.438464 -28.652492 -18.905992 -2592.671 0 1536000 -2592.671 -2592.671 0.26195212 1.2850772 -0.91317056 0.41394975 -2592.671 0 1536100 -2592.671 -2592.671 0.51848926 0.092891702 0.73821453 0.72436155 -2592.671 0 1536200 -2592.671 -2592.671 0.014631426 0.004104989 0.030707675 0.0090816131 -2592.671 0 1536300 -2592.671 -2592.671 0.00028910083 0.00020463519 0.00095583334 -0.00029316606 -2592.671 0 1536400 -2592.671 -2592.671 2.1906465e-06 1.5743277e-06 3.3125057e-06 1.6851061e-06 -2592.671 0 1536448 -2592.671 -2592.671 -1.1815457e-06 -8.9182364e-07 -1.3681101e-06 -1.2847034e-06 -2592.671 0 Loop time of 1.87736 on 1 procs for 815 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 = -2592.59496023 -2592.67101105 -2592.67101105 Force two-norm initial, final = 17.2273 1.39841e-09 Force max component initial, final = 16.3629 9.17017e-10 Final line search alpha, max atom move = 1 9.17017e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 75.30 Neigh | 0.20267 | 0.20267 | 0.20267 | 0.0 | 10.80 Comm | 0.063202 | 0.063202 | 0.063202 | 0.0 | 3.37 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.05 Other | | 0.1967 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 156 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 : 1536448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536448 -2593.807 -2593.807 -9066.0384 1860.4506 -674.29579 -28384.27 -2593.807 0 1536500 -2593.9097 -2593.9097 -188.7674 156.66448 1145.8221 -1868.7888 -2593.9097 0 1536600 -2593.913 -2593.913 -36.931354 -123.78168 27.943055 -14.955441 -2593.913 0 1536700 -2593.913 -2593.913 23.804372 48.01963 -4.3249462 27.718432 -2593.913 0 1536800 -2593.913 -2593.913 -2.9546646 13.03039 -16.770513 -5.1238712 -2593.913 0 1536900 -2593.913 -2593.913 -1.1228784 1.0403543 -1.4674895 -2.9415 -2593.913 0 1537000 -2593.913 -2593.913 0.0021187821 0.0020828347 0.0017931241 0.0024803874 -2593.913 0 1537100 -2593.913 -2593.913 4.0641548e-07 4.2801883e-06 -4.0360599e-06 9.7511799e-07 -2593.913 0 1537200 -2593.913 -2593.913 1.1689275e-08 3.9609267e-08 1.785281e-08 -2.2394252e-08 -2593.913 0 1537265 -2593.913 -2593.913 -1.6675271e-08 -1.6863757e-08 -4.147373e-08 8.3116729e-09 -2593.913 0 Loop time of 2.2506 on 1 procs for 817 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 = -2593.80699976 -2593.91304756 -2593.91304756 Force two-norm initial, final = 20.0485 4.74371e-11 Force max component initial, final = 19.0246 2.77873e-11 Final line search alpha, max atom move = 1 2.77873e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6273 | 1.6273 | 1.6273 | 0.0 | 72.30 Neigh | 0.25865 | 0.25865 | 0.25865 | 0.0 | 11.49 Comm | 0.10614 | 0.10614 | 0.10614 | 0.0 | 4.72 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.04 Other | | 0.2573 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537265 -2595.2282 -2595.2282 -10511.96 1525.2023 -731.73627 -32329.347 -2595.2282 0 1537300 -2595.3577 -2595.3577 5458.4433 3962.5347 8123.1844 4289.6107 -2595.3577 0 1537400 -2595.3681 -2595.3681 49.462241 335.38071 -130.63633 -56.357661 -2595.3681 0 1537500 -2595.3683 -2595.3683 38.23731 23.848941 55.538712 35.324276 -2595.3683 0 1537600 -2595.3683 -2595.3683 -47.751947 43.325434 -62.58407 -123.9972 -2595.3683 0 1537700 -2595.3683 -2595.3683 -4.857249 -6.6203982 -2.2963845 -5.6549643 -2595.3683 0 1537800 -2595.3683 -2595.3683 -0.14584173 -0.27895007 0.0048731132 -0.16344824 -2595.3683 0 1537900 -2595.3683 -2595.3683 -0.55389477 -0.37437936 -1.298982 0.011677042 -2595.3683 0 1538000 -2595.3683 -2595.3683 -0.043616734 0.080103807 -0.21761907 0.0066650612 -2595.3683 0 1538100 -2595.3683 -2595.3683 -0.029933076 -0.01485959 -0.055083733 -0.019855904 -2595.3683 0 1538200 -2595.3683 -2595.3683 0.034444015 -0.017552255 0.02799639 0.092887911 -2595.3683 0 1538288 -2595.3683 -2595.3683 0.0034764587 0.0087997687 0.017079427 -0.01544982 -2595.3683 0 Loop time of 2.76959 on 1 procs for 1023 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 = -2595.2281844 -2595.36828413 -2595.36828413 Force two-norm initial, final = 22.8156 2.48645e-05 Force max component initial, final = 21.6596 1.14377e-05 Final line search alpha, max atom move = 1 1.14377e-05 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9987 | 1.9987 | 1.9987 | 0.0 | 72.17 Neigh | 0.43522 | 0.43522 | 0.43522 | 0.0 | 15.71 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 3.83 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.05 Other | | 0.228 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 213 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 : 1538288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538288 -2596.848 -2596.848 -11640.364 1202.2361 -539.24108 -35584.087 -2596.848 0 1538300 -2596.9866 -2596.9866 201.6636 -1191.0812 -329.59043 2125.6625 -2596.9866 0 1538400 -2597.0207 -2597.0207 573.35487 143.52751 1305.6692 270.86791 -2597.0207 0 1538500 -2597.0209 -2597.0209 71.610511 81.725021 60.045342 73.061169 -2597.0209 0 1538600 -2597.021 -2597.021 -24.594696 -13.336951 -36.031431 -24.415707 -2597.021 0 1538700 -2597.021 -2597.021 -0.37694176 11.35004 -2.4858582 -9.9950074 -2597.021 0 1538800 -2597.021 -2597.021 -0.27240537 -2.8636204 2.6107199 -0.5643156 -2597.021 0 1538900 -2597.021 -2597.021 0.56322691 0.50985787 0.70826203 0.47156082 -2597.021 0 1539000 -2597.021 -2597.021 -0.010843548 0.0013052858 -0.064878937 0.031043008 -2597.021 0 1539100 -2597.021 -2597.021 -0.012855081 -0.014777177 -0.015815045 -0.0079730215 -2597.021 0 1539200 -2597.021 -2597.021 -0.00033859116 -0.0001708419 -0.00055751627 -0.00028741531 -2597.021 0 1539300 -2597.021 -2597.021 -5.1275547e-05 -8.0387257e-05 -1.3748861e-05 -5.9690522e-05 -2597.021 0 1539400 -2597.021 -2597.021 2.0911544e-06 -4.0721514e-07 5.1327932e-06 1.547885e-06 -2597.021 0 1539406 -2597.021 -2597.021 1.503095e-06 4.0617264e-06 -4.4111575e-06 4.858716e-06 -2597.021 0 Loop time of 2.42756 on 1 procs for 1118 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 = -2596.84801727 -2597.02098669 -2597.02098669 Force two-norm initial, final = 25.1064 5.2447e-09 Force max component initial, final = 23.8284 3.25369e-09 Final line search alpha, max atom move = 1 3.25369e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8351 | 1.8351 | 1.8351 | 0.0 | 75.60 Neigh | 0.25909 | 0.25909 | 0.25909 | 0.0 | 10.67 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 4.26 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.05 Other | | 0.2283 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 188 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 : 1539406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539406 -2598.6261 -2598.6261 -12371.193 629.92419 -359.50549 -37383.998 -2598.6261 0 1539500 -2598.8188 -2598.8188 -598.09086 -449.35051 -1113.7353 -231.18676 -2598.8188 0 1539600 -2598.8221 -2598.8221 -97.782765 -38.481062 -102.5362 -152.33103 -2598.8221 0 1539700 -2598.8221 -2598.8221 -3.2469905 -5.1880585 -0.93547914 -3.6174339 -2598.8221 0 1539800 -2598.8221 -2598.8221 -1.1780585 6.1525354 -3.269632 -6.4170788 -2598.8221 0 1539900 -2598.8221 -2598.8221 -0.46885012 -1.1427281 0.89984046 -1.1636627 -2598.8221 0 1539929 -2598.8221 -2598.8221 0.07340353 0.68123608 0.077695778 -0.53872127 -2598.8221 0 Loop time of 1.18472 on 1 procs for 523 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2598.62609579 -2598.82213272 -2598.82213272 Force two-norm initial, final = 26.4016 0.000601587 Force max component initial, final = 25.0203 0.000455635 Final line search alpha, max atom move = 1 0.000455635 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77054 | 0.77054 | 0.77054 | 0.0 | 65.04 Neigh | 0.27083 | 0.27083 | 0.27083 | 0.0 | 22.86 Comm | 0.04762 | 0.04762 | 0.04762 | 0.0 | 4.02 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.05 Other | | 0.09499 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 207 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 : 1539929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539929 -2600.4767 -2600.4767 -12595.327 -394.47207 75.884309 -37467.393 -2600.4767 0 1540000 -2600.673 -2600.673 -111.70009 283.51933 -589.49087 -29.128709 -2600.673 0 1540100 -2600.677 -2600.677 -2.9085801 24.141578 -4.0236713 -28.843647 -2600.677 0 1540200 -2600.677 -2600.677 37.276511 158.73861 -82.43384 35.524764 -2600.677 0 1540300 -2600.677 -2600.677 0.76125334 3.1324995 -2.5581436 1.7094041 -2600.677 0 1540400 -2600.677 -2600.677 0.42758926 2.3427786 0.50133474 -1.5613455 -2600.677 0 1540500 -2600.677 -2600.677 0.068748551 -0.015376142 0.088285304 0.13333649 -2600.677 0 1540600 -2600.677 -2600.677 0.020563319 0.04877665 -0.024652854 0.037566161 -2600.677 0 1540700 -2600.677 -2600.677 0.0005485267 -0.0053302571 0.0064404381 0.00053539911 -2600.677 0 1540753 -2600.677 -2600.677 -3.1854412e-05 1.7244992e-05 -7.4813797e-05 -3.7994431e-05 -2600.677 0 Loop time of 1.64639 on 1 procs for 824 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 = -2600.47674376 -2600.67700195 -2600.67700195 Force two-norm initial, final = 26.4844 8.73075e-08 Force max component initial, final = 25.0624 5.00193e-08 Final line search alpha, max atom move = 1 5.00193e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 70.88 Neigh | 0.24919 | 0.24919 | 0.24919 | 0.0 | 15.14 Comm | 0.068594 | 0.068594 | 0.068594 | 0.0 | 4.17 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.06 Other | | 0.1604 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 203 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 : 1540753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540753 -2602.2518 -2602.2518 -11913.043 -1835.9724 829.43232 -34732.59 -2602.2518 0 1540800 -2602.416 -2602.416 -1248.6133 -67.151744 -3094.7131 -583.97515 -2602.416 0 1540900 -2602.4254 -2602.4254 -41.67036 -85.268655 -43.517418 3.7749929 -2602.4254 0 1541000 -2602.4255 -2602.4255 -123.72178 81.506646 -175.95808 -276.71391 -2602.4255 0 1541100 -2602.4255 -2602.4255 9.1720091 2.9445618 -4.2591213 28.830587 -2602.4255 0 1541200 -2602.4255 -2602.4255 0.27876133 0.37649345 0.022926319 0.43686422 -2602.4255 0 1541300 -2602.4255 -2602.4255 1.0059186 1.8172051 1.1280869 0.072463779 -2602.4255 0 1541400 -2602.4255 -2602.4255 -0.0052713818 0.0015525494 -0.038120305 0.02075361 -2602.4255 0 1541500 -2602.4255 -2602.4255 -0.0013733166 -0.0022854664 0.0010315709 -0.0028660543 -2602.4255 0 1541580 -2602.4255 -2602.4255 3.2018857e-05 2.4937977e-05 2.3902025e-05 4.7216569e-05 -2602.4255 0 Loop time of 2.05406 on 1 procs for 827 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 = -2602.25179375 -2602.42548619 -2602.42548619 Force two-norm initial, final = 24.6088 3.92308e-08 Force max component initial, final = 23.2205 3.15695e-08 Final line search alpha, max atom move = 1 3.15695e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4946 | 1.4946 | 1.4946 | 0.0 | 72.77 Neigh | 0.26085 | 0.26085 | 0.26085 | 0.0 | 12.70 Comm | 0.087789 | 0.087789 | 0.087789 | 0.0 | 4.27 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.2096 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 195 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 : 1541580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541580 -2603.7311 -2603.7311 -9890.9225 -3548.7135 1898.9692 -28023.023 -2603.7311 0 1541600 -2603.8286 -2603.8286 -978.10868 889.20741 -2139.2315 -1684.3019 -2603.8286 0 1541700 -2603.843 -2603.843 25.279204 352.54949 -74.672424 -202.03945 -2603.843 0 1541800 -2603.8435 -2603.8435 -219.98619 -186.20442 -381.65861 -92.095534 -2603.8435 0 1541900 -2603.8436 -2603.8436 -155.78309 -131.97743 -165.44165 -169.93018 -2603.8436 0 1542000 -2603.8436 -2603.8436 3.4759042 -6.4219452 10.06603 6.7836274 -2603.8436 0 1542100 -2603.8436 -2603.8436 0.59242044 -0.63965794 0.64917638 1.7677429 -2603.8436 0 1542200 -2603.8436 -2603.8436 -0.087301214 0.29523901 -0.46968925 -0.087453407 -2603.8436 0 1542300 -2603.8436 -2603.8436 -0.00085073594 -0.034053563 -0.029727991 0.061229346 -2603.8436 0 1542322 -2603.8436 -2603.8436 -0.023062162 -0.050301101 -0.048567659 0.029682273 -2603.8436 0 Loop time of 2.47003 on 1 procs for 742 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 = -2603.73113892 -2603.84355505 -2603.84355505 Force two-norm initial, final = 20.0288 9.01208e-05 Force max component initial, final = 18.7257 3.35981e-05 Final line search alpha, max atom move = 1 3.35981e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7393 | 1.7393 | 1.7393 | 0.0 | 70.42 Neigh | 0.37673 | 0.37673 | 0.37673 | 0.0 | 15.25 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 4.61 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.2389 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 228 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 : 1542322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542322 -2604.6583 -2604.6583 -6022.8486 -4833.5708 3697.1102 -16932.085 -2604.6583 0 1542400 -2604.6979 -2604.6979 -110.61691 72.915096 101.12765 -505.89348 -2604.6979 0 1542500 -2604.6989 -2604.6989 -31.799627 -19.945647 57.415943 -132.86918 -2604.6989 0 1542600 -2604.6989 -2604.6989 20.322049 3.9131244 37.299888 19.753134 -2604.6989 0 1542700 -2604.6989 -2604.6989 -0.83927733 -7.1708547 0.33954911 4.3134736 -2604.6989 0 1542800 -2604.6989 -2604.6989 0.10425284 0.46585559 -0.07241459 -0.080682482 -2604.6989 0 1542900 -2604.6989 -2604.6989 0.027836839 0.028829311 0.040037332 0.014643874 -2604.6989 0 1543000 -2604.6989 -2604.6989 -0.014368967 -0.00092755376 -0.015846218 -0.02633313 -2604.6989 0 1543100 -2604.6989 -2604.6989 2.4535822e-06 -6.6479582e-05 7.8237175e-05 -4.3968468e-06 -2604.6989 0 1543169 -2604.6989 -2604.6989 1.3874858e-07 2.2026605e-07 2.2815393e-07 -3.2174259e-08 -2604.6989 0 Loop time of 1.96268 on 1 procs for 847 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 = -2604.6582851 -2604.69892502 -2604.69892502 Force two-norm initial, final = 12.6807 3.62491e-10 Force max component initial, final = 11.3102 1.52354e-10 Final line search alpha, max atom move = 1 1.52354e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 68.87 Neigh | 0.34971 | 0.34971 | 0.34971 | 0.0 | 17.82 Comm | 0.086443 | 0.086443 | 0.086443 | 0.0 | 4.40 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.1737 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 236 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 : 1543169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543169 -2604.8669 -2604.8669 -1410.838 -6279.8188 5336.9575 -3289.6527 -2604.8669 0 1543200 -2604.8687 -2604.8687 -87.794595 -170.33919 -115.3968 22.35221 -2604.8687 0 1543300 -2604.8689 -2604.8689 -13.636574 -26.377476 -16.207539 1.6752927 -2604.8689 0 1543400 -2604.8689 -2604.8689 -0.55142759 0.30057346 0.064669108 -2.0195254 -2604.8689 0 1543500 -2604.8689 -2604.8689 -0.57422973 -0.4688986 -1.5539036 0.30011297 -2604.8689 0 1543549 -2604.8689 -2604.8689 0.044171671 0.14777423 0.10159375 -0.11685296 -2604.8689 0 Loop time of 0.709703 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.8668871 -2604.86885286 -2604.86885286 Force two-norm initial, final = 5.97766 0.000219799 Force max component initial, final = 4.19384 9.86967e-05 Final line search alpha, max atom move = 1 9.86967e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51063 | 0.51063 | 0.51063 | 0.0 | 71.95 Neigh | 0.10049 | 0.10049 | 0.10049 | 0.0 | 14.16 Comm | 0.029485 | 0.029485 | 0.029485 | 0.0 | 4.15 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.06 Other | | 0.06858 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543549 -2604.3943 -2604.3943 3216.7543 -6866.6581 6547.0906 9969.8306 -2604.3943 0 1543600 -2604.4078 -2604.4078 640.63151 982.81081 408.03578 531.04795 -2604.4078 0 1543700 -2604.4082 -2604.4082 -55.291817 -47.607048 -27.243351 -91.025051 -2604.4082 0 1543800 -2604.4082 -2604.4082 5.0679492 12.818849 -1.3910722 3.7760703 -2604.4082 0 1543900 -2604.4082 -2604.4082 -1.3053352 -1.3356029 -1.4811195 -1.0992833 -2604.4082 0 1544000 -2604.4082 -2604.4082 -0.48964692 -1.921631 1.7490798 -1.2963895 -2604.4082 0 1544100 -2604.4082 -2604.4082 2.0086895 1.8642626 0.6371927 3.5246132 -2604.4082 0 1544200 -2604.4082 -2604.4082 -0.16642828 -0.10744731 -1.3355377 0.94370019 -2604.4082 0 1544300 -2604.4082 -2604.4082 -0.16284768 0.16852336 -0.44299352 -0.21407287 -2604.4082 0 1544400 -2604.4082 -2604.4082 -0.074571674 -0.070337961 -0.13712828 -0.01624878 -2604.4082 0 1544500 -2604.4082 -2604.4082 0.00070380637 0.0056668554 -0.0064355648 0.0028801284 -2604.4082 0 1544600 -2604.4082 -2604.4082 0.00023608961 0.0026238167 -0.001636513 -0.00027903486 -2604.4082 0 1544700 -2604.4082 -2604.4082 1.0948389e-06 2.0910064e-06 1.0271496e-06 1.6636075e-07 -2604.4082 0 1544705 -2604.4082 -2604.4082 2.0984775e-06 7.9597443e-06 -6.9513081e-08 -1.5947987e-06 -2604.4082 0 Loop time of 2.86552 on 1 procs for 1156 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 = -2604.39433852 -2604.4081662 -2604.4081662 Force two-norm initial, final = 9.50354 5.49675e-09 Force max component initial, final = 6.65781 5.3171e-09 Final line search alpha, max atom move = 1 5.3171e-09 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2164 | 2.2164 | 2.2164 | 0.0 | 77.35 Neigh | 0.20082 | 0.20082 | 0.20082 | 0.0 | 7.01 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 4.40 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.05 Other | | 0.3205 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 146 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 : 1544705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544705 -2603.4622 -2603.4622 6916.3099 -6470.5379 7180.264 20039.204 -2603.4622 0 1544800 -2603.5119 -2603.5119 -263.10264 -969.61806 256.72875 -76.418605 -2603.5119 0 1544900 -2603.5123 -2603.5123 -38.830971 18.036155 -99.523214 -35.005853 -2603.5123 0 1545000 -2603.5123 -2603.5123 17.547821 17.522401 10.733919 24.387144 -2603.5123 0 1545100 -2603.5123 -2603.5123 -3.4416816 -23.982231 -8.6830813 22.340267 -2603.5123 0 1545200 -2603.5123 -2603.5123 1.0659289 0.11594493 0.77143735 2.3104045 -2603.5123 0 1545281 -2603.5123 -2603.5123 -0.58432175 -0.2639008 -0.8679638 -0.62110064 -2603.5123 0 Loop time of 1.66202 on 1 procs for 576 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 = -2603.46216451 -2603.51227012 -2603.51227012 Force two-norm initial, final = 15.6083 0.000887121 Force max component initial, final = 13.3835 0.000579741 Final line search alpha, max atom move = 1 0.000579741 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 67.92 Neigh | 0.35584 | 0.35584 | 0.35584 | 0.0 | 21.41 Comm | 0.046733 | 0.046733 | 0.046733 | 0.0 | 2.81 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.04 Other | | 0.1299 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 176 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 : 1545281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545281 -2604.4319 -2604.4319 -6902.4595 -1307.596 -49.592893 -19350.19 -2604.4319 0 1545300 -2604.4767 -2604.4767 -126.90343 -809.02033 231.77431 196.53572 -2604.4767 0 1545400 -2604.4846 -2604.4846 -62.286888 -126.38182 -119.9789 59.500054 -2604.4846 0 1545500 -2604.4847 -2604.4847 -35.426732 -3.6493771 -96.110664 -6.5201546 -2604.4847 0 1545600 -2604.4847 -2604.4847 -3.5835602 -3.3113422 -4.9951176 -2.4442208 -2604.4847 0 1545700 -2604.4847 -2604.4847 -5.2097585 -0.47736956 -5.9448459 -9.2070601 -2604.4847 0 1545800 -2604.4847 -2604.4847 -2.3674106 -3.4069038 -3.0158789 -0.67944906 -2604.4847 0 1545900 -2604.4847 -2604.4847 -1.3878181 -0.63808471 -2.5121241 -1.0132456 -2604.4847 0 1546000 -2604.4847 -2604.4847 -0.028656663 -0.099892011 0.01038592 0.0035361008 -2604.4847 0 1546100 -2604.4847 -2604.4847 0.16207072 0.040789832 0.45274197 -0.0073196308 -2604.4847 0 1546140 -2604.4847 -2604.4847 0.014192399 0.019516584 0.0095799343 0.013480679 -2604.4847 0 Loop time of 2.96161 on 1 procs for 859 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 = -2604.43193397 -2604.48466104 -2604.48466104 Force two-norm initial, final = 13.7439 2.1319e-05 Force max component initial, final = 12.9263 1.30341e-05 Final line search alpha, max atom move = 1 1.30341e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2248 | 2.2248 | 2.2248 | 0.0 | 75.12 Neigh | 0.32248 | 0.32248 | 0.32248 | 0.0 | 10.89 Comm | 0.14623 | 0.14623 | 0.14623 | 0.0 | 4.94 Output | 0.0098829 | 0.0098829 | 0.0098829 | 0.0 | 0.33 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.03 Other | | 0.2573 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 182 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 : 1546140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546140 -2603.4151 -2603.4151 8047.2546 -6698.5359 7940.2579 22900.042 -2603.4151 0 1546200 -2603.476 -2603.476 -244.3909 -130.94048 463.49547 -1065.7277 -2603.476 0 1546300 -2603.478 -2603.478 -44.518318 5.6351359 -113.28072 -25.909374 -2603.478 0 1546400 -2603.478 -2603.478 -12.573431 -30.733976 -24.486313 17.499995 -2603.478 0 1546500 -2603.478 -2603.478 -1.0726063 -0.86485659 0.059742487 -2.4127048 -2603.478 0 1546600 -2603.478 -2603.478 0.65941598 1.1116463 0.59803782 0.26856383 -2603.478 0 1546688 -2603.478 -2603.478 0.011951495 -0.17399616 0.25536136 -0.045510712 -2603.478 0 Loop time of 1.33019 on 1 procs for 548 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 = -2603.41508766 -2603.47798375 -2603.47798375 Force two-norm initial, final = 17.6316 0.000216482 Force max component initial, final = 15.2938 0.000170568 Final line search alpha, max atom move = 1 0.000170568 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91364 | 0.91364 | 0.91364 | 0.0 | 68.68 Neigh | 0.25686 | 0.25686 | 0.25686 | 0.0 | 19.31 Comm | 0.045005 | 0.045005 | 0.045005 | 0.0 | 3.38 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.1139 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 178 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 : 1546688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546688 -2602.321 -2602.321 8604.2745 -5907.3985 7172.1485 24548.074 -2602.321 0 1546700 -2602.3795 -2602.3795 -879.82585 -1223.3453 -1040.74 -375.39223 -2602.3795 0 1546800 -2602.3931 -2602.3931 125.21054 48.492772 -185.46924 512.6081 -2602.3931 0 1546900 -2602.3933 -2602.3933 110.10508 8.941942 125.77434 195.59896 -2602.3933 0 1547000 -2602.3933 -2602.3933 -7.9359524 9.7713339 -8.4919546 -25.087236 -2602.3933 0 1547100 -2602.3933 -2602.3933 -0.60894825 -0.21530379 -0.5964927 -1.0150482 -2602.3933 0 1547149 -2602.3933 -2602.3933 0.19128497 0.38072908 0.22529056 -0.03216472 -2602.3933 0 Loop time of 1.4882 on 1 procs for 461 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 = -2602.32097182 -2602.39333206 -2602.39333206 Force two-norm initial, final = 18.4732 0.000434041 Force max component initial, final = 16.3988 0.000254448 Final line search alpha, max atom move = 1 0.000254448 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99765 | 0.99765 | 0.99765 | 0.0 | 67.04 Neigh | 0.31454 | 0.31454 | 0.31454 | 0.0 | 21.14 Comm | 0.054557 | 0.054557 | 0.054557 | 0.0 | 3.67 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.03 Other | | 0.1208 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 214 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 : 1547149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547149 -2601.3037 -2601.3037 8356.0871 -4885.5856 6229.3594 23724.487 -2601.3037 0 1547200 -2601.367 -2601.367 424.8439 1120.7399 10.405199 143.3866 -2601.367 0 1547300 -2601.3692 -2601.3692 -122.63505 -188.60044 -197.28072 17.976015 -2601.3692 0 1547400 -2601.3692 -2601.3692 -3.0999598 -4.8977816 -2.8602192 -1.5418785 -2601.3692 0 1547500 -2601.3693 -2601.3693 1.8013467 6.1469648 1.9760475 -2.7189723 -2601.3693 0 1547600 -2601.3693 -2601.3693 -0.21175985 -0.027139276 -0.069282171 -0.5388581 -2601.3693 0 1547700 -2601.3693 -2601.3693 -0.022049081 -0.075804496 -0.40654599 0.41620324 -2601.3693 0 1547800 -2601.3693 -2601.3693 0.0017599597 0.022089537 -0.0024993162 -0.014310342 -2601.3693 0 1547900 -2601.3693 -2601.3693 3.6680154e-06 2.9389737e-05 2.4986519e-05 -4.337221e-05 -2601.3693 0 1547982 -2601.3693 -2601.3693 2.4382122e-07 7.3082128e-07 -2.5282763e-07 2.5347e-07 -2601.3693 0 Loop time of 1.84523 on 1 procs for 833 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 = -2601.30373918 -2601.36925277 -2601.36925277 Force two-norm initial, final = 17.5964 5.55142e-10 Force max component initial, final = 15.8532 4.88542e-10 Final line search alpha, max atom move = 1 4.88542e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3582 | 1.3582 | 1.3582 | 0.0 | 73.61 Neigh | 0.18529 | 0.18529 | 0.18529 | 0.0 | 10.04 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 6.70 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.05 Other | | 0.1769 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 166 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 : 1547982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547982 -2600.4378 -2600.4378 7079.2565 -4016.9644 5000.0226 20254.711 -2600.4378 0 1548000 -2600.4807 -2600.4807 666.88522 1343.0948 256.60898 400.9519 -2600.4807 0 1548100 -2600.4863 -2600.4863 19.262233 -3.9971688 19.689139 42.094729 -2600.4863 0 1548200 -2600.4864 -2600.4864 -41.943166 -37.994146 -49.08534 -38.750012 -2600.4864 0 1548300 -2600.4864 -2600.4864 -24.396763 -6.4315292 -42.4917 -24.26706 -2600.4864 0 1548400 -2600.4864 -2600.4864 0.3012612 1.2184591 -1.1481463 0.83347089 -2600.4864 0 1548500 -2600.4864 -2600.4864 -0.58025651 -0.32863792 0.086324602 -1.4984562 -2600.4864 0 1548506 -2600.4864 -2600.4864 -0.70281882 -0.51428384 -0.80771793 -0.78645468 -2600.4864 0 Loop time of 1.4667 on 1 procs for 524 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 = -2600.43782214 -2600.48637638 -2600.48637638 Force two-norm initial, final = 14.9652 0.000936047 Force max component initial, final = 13.5385 0.000540002 Final line search alpha, max atom move = 1 0.000540002 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 69.44 Neigh | 0.27361 | 0.27361 | 0.27361 | 0.0 | 18.65 Comm | 0.057379 | 0.057379 | 0.057379 | 0.0 | 3.91 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.04 Other | | 0.1164 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 158 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 : 1548506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548506 -2599.76 -2599.76 5729.3056 -2806.3342 3846.9321 16147.319 -2599.76 0 1548600 -2599.7905 -2599.7905 -192.58554 -86.038736 -201.64546 -290.07243 -2599.7905 0 1548700 -2599.7906 -2599.7906 4.815838 5.8015374 20.237642 -11.591665 -2599.7906 0 1548800 -2599.7906 -2599.7906 0.85417261 8.7941592 -6.0866303 -0.14501101 -2599.7906 0 1548900 -2599.7906 -2599.7906 1.6273729 1.7511784 0.71478723 2.416153 -2599.7906 0 1549000 -2599.7906 -2599.7906 -0.11687686 -0.33802493 0.21829297 -0.23089861 -2599.7906 0 1549100 -2599.7906 -2599.7906 -0.33045354 -0.080375191 -0.19187418 -0.71911126 -2599.7906 0 1549200 -2599.7906 -2599.7906 -0.0022790688 0.010235598 -0.013523803 -0.0035490021 -2599.7906 0 1549300 -2599.7906 -2599.7906 -2.8594888e-06 -7.1627927e-06 -2.6808573e-05 2.5392899e-05 -2599.7906 0 1549362 -2599.7906 -2599.7906 9.8695761e-08 1.7420902e-07 -3.1855569e-08 1.5373383e-07 -2599.7906 0 Loop time of 1.80379 on 1 procs for 856 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 = -2599.76004513 -2599.79064295 -2599.79064295 Force two-norm initial, final = 11.8495 2.32715e-10 Force max component initial, final = 10.7958 1.16502e-10 Final line search alpha, max atom move = 1 1.16502e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4162 | 1.4162 | 1.4162 | 0.0 | 78.51 Neigh | 0.15447 | 0.15447 | 0.15447 | 0.0 | 8.56 Comm | 0.060637 | 0.060637 | 0.060637 | 0.0 | 3.36 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.05 Other | | 0.1712 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 143 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 : 1549362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549362 -2599.2898 -2599.2898 3907.8136 -2054.1855 2609.9366 11167.69 -2599.2898 0 1549400 -2599.3038 -2599.3038 1234.0247 1890.2454 1532.7807 279.04796 -2599.3038 0 1549500 -2599.3047 -2599.3047 -48.073602 -154.66388 -53.00996 63.453032 -2599.3047 0 1549600 -2599.3047 -2599.3047 13.300904 18.185155 12.782561 8.9349963 -2599.3047 0 1549700 -2599.3047 -2599.3047 -0.18703816 -1.1297075 -4.7545032 5.3230962 -2599.3047 0 1549800 -2599.3047 -2599.3047 -0.73591843 0.64506158 -1.5767683 -1.2760486 -2599.3047 0 1549819 -2599.3047 -2599.3047 -0.43999727 -0.49789109 -0.35849006 -0.46361065 -2599.3047 0 Loop time of 0.993692 on 1 procs for 457 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.28975935 -2599.30468321 -2599.30468321 Force two-norm initial, final = 8.2031 0.000700101 Force max component initial, final = 7.46805 0.000333008 Final line search alpha, max atom move = 1 0.000333008 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70331 | 0.70331 | 0.70331 | 0.0 | 70.78 Neigh | 0.14969 | 0.14969 | 0.14969 | 0.0 | 15.06 Comm | 0.038737 | 0.038737 | 0.038737 | 0.0 | 3.90 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.1013 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 127 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 : 1549819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549819 -2599.0346 -2599.0346 2079.7421 -1166.8966 1336.3262 6069.7968 -2599.0346 0 1549900 -2599.039 -2599.039 -98.526401 66.234711 -433.28443 71.470518 -2599.039 0 1550000 -2599.0391 -2599.0391 -9.7048809 12.820716 -25.275879 -16.65948 -2599.0391 0 1550100 -2599.0391 -2599.0391 4.5304514 -4.6461211 4.2260299 14.011445 -2599.0391 0 1550200 -2599.0391 -2599.0391 0.13633402 -0.87625548 0.28761914 0.99763841 -2599.0391 0 1550300 -2599.0391 -2599.0391 0.037069917 0.038203836 0.039846968 0.033158946 -2599.0391 0 1550400 -2599.0391 -2599.0391 0.00019356571 0.00032616389 0.0018375199 -0.0015829867 -2599.0391 0 1550500 -2599.0391 -2599.0391 0.00022733177 -7.0432173e-05 0.00018975686 0.00056267062 -2599.0391 0 1550600 -2599.0391 -2599.0391 -2.8222873e-07 1.0799314e-07 -5.0454681e-07 -4.5013252e-07 -2599.0391 0 1550601 -2599.0391 -2599.0391 2.9513969e-08 -5.2911658e-08 -3.9968654e-09 1.4545043e-07 -2599.0391 0 Loop time of 1.82071 on 1 procs for 782 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 = -2599.03456167 -2599.03905201 -2599.03905201 Force two-norm initial, final = 4.45379 2.08469e-10 Force max component initial, final = 4.05958 9.72789e-11 Final line search alpha, max atom move = 1 9.72789e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 76.90 Neigh | 0.1581 | 0.1581 | 0.1581 | 0.0 | 8.68 Comm | 0.072142 | 0.072142 | 0.072142 | 0.0 | 3.96 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.05 Other | | 0.1891 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 122 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 : 1550601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550601 -2598.9963 -2598.9963 348.13854 -180.84007 225.20175 1000.054 -2598.9963 0 1550700 -2598.9964 -2598.9964 5.8457508 7.8448748 6.737435 2.9549426 -2598.9964 0 1550800 -2598.9964 -2598.9964 -0.81028495 -1.400821 -1.7256189 0.695585 -2598.9964 0 1550900 -2598.9964 -2598.9964 -0.3512331 -0.033753028 -1.1946099 0.17466359 -2598.9964 0 1551000 -2598.9964 -2598.9964 0.013030573 0.010317992 0.026056318 0.0027174083 -2598.9964 0 1551100 -2598.9964 -2598.9964 6.0374256e-05 0.0007589899 -0.0011239889 0.00054612181 -2598.9964 0 1551129 -2598.9964 -2598.9964 -0.00018683466 -8.2003613e-05 -0.00032427955 -0.00015422082 -2598.9964 0 Loop time of 1.24904 on 1 procs for 528 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 = -2598.99627333 -2598.99639964 -2598.99639964 Force two-norm initial, final = 0.734259 2.57426e-07 Force max component initial, final = 0.668905 2.16903e-07 Final line search alpha, max atom move = 1 2.16903e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94673 | 0.94673 | 0.94673 | 0.0 | 75.80 Neigh | 0.12189 | 0.12189 | 0.12189 | 0.0 | 9.76 Comm | 0.051669 | 0.051669 | 0.051669 | 0.0 | 4.14 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.128 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551129 -2599.1752 -2599.1752 -1441.4963 686.30956 -908.4275 -4102.371 -2599.1752 0 1551200 -2599.1772 -2599.1772 34.730179 -91.600577 126.90584 68.885277 -2599.1772 0 1551300 -2599.1772 -2599.1772 1.7762245 1.6816445 3.6894319 -0.042402838 -2599.1772 0 1551400 -2599.1772 -2599.1772 -1.1615323 -2.7204686 1.6042849 -2.3684132 -2599.1772 0 1551500 -2599.1772 -2599.1772 -0.36543618 -0.32976252 -0.46963303 -0.29691299 -2599.1772 0 1551600 -2599.1772 -2599.1772 0.12494008 0.28977849 0.22782265 -0.1427809 -2599.1772 0 1551700 -2599.1772 -2599.1772 0.29774137 0.49046057 0.20745357 0.19530996 -2599.1772 0 1551800 -2599.1772 -2599.1772 0.058644988 0.082801491 0.062742576 0.030390898 -2599.1772 0 1551900 -2599.1772 -2599.1772 -0.016755602 0.0036117216 -0.029704053 -0.024174475 -2599.1772 0 1551916 -2599.1772 -2599.1772 -0.00064931685 -0.00056112713 -0.00059953168 -0.00078729174 -2599.1772 0 Loop time of 2.03524 on 1 procs for 787 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 = -2599.17521888 -2599.17722534 -2599.17722534 Force two-norm initial, final = 2.98833 9.48234e-07 Force max component initial, final = 2.74399 5.26605e-07 Final line search alpha, max atom move = 1 5.26605e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 79.16 Neigh | 0.17083 | 0.17083 | 0.17083 | 0.0 | 8.39 Comm | 0.055813 | 0.055813 | 0.055813 | 0.0 | 2.74 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.1963 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551916 -2599.5712 -2599.5712 -2852.0055 1760.3532 -1749.4863 -8566.8836 -2599.5712 0 1552000 -2599.5805 -2599.5805 93.975484 78.748783 -639.23294 842.41061 -2599.5805 0 1552100 -2599.5807 -2599.5807 -22.407429 36.332572 -90.614789 -12.94007 -2599.5807 0 1552200 -2599.5807 -2599.5807 -1.9023316 -1.9756333 -1.7919839 -1.9393776 -2599.5807 0 1552300 -2599.5807 -2599.5807 -1.3682398 0.44313086 -4.8129871 0.2651368 -2599.5807 0 1552400 -2599.5807 -2599.5807 -0.64449794 -1.240176 -0.41241922 -0.28089863 -2599.5807 0 1552500 -2599.5807 -2599.5807 -0.024029729 -0.015719209 -0.007642641 -0.048727338 -2599.5807 0 1552600 -2599.5807 -2599.5807 -6.2107069e-05 -0.00057252011 2.9049772e-05 0.00035714913 -2599.5807 0 1552635 -2599.5807 -2599.5807 2.0404887e-05 0.00010021113 0.00011689769 -0.00015589416 -2599.5807 0 Loop time of 2.23048 on 1 procs for 719 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 = -2599.57118488 -2599.58074962 -2599.58074962 Force two-norm initial, final = 6.28837 1.47445e-07 Force max component initial, final = 5.72988 1.0427e-07 Final line search alpha, max atom move = 1 1.0427e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 72.52 Neigh | 0.21486 | 0.21486 | 0.21486 | 0.0 | 9.63 Comm | 0.077863 | 0.077863 | 0.077863 | 0.0 | 3.49 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.04 Other | | 0.3192 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 124 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 : 1552635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552635 -2600.1776 -2600.1776 -4623.3011 2413.0751 -3061.31 -13221.669 -2600.1776 0 1552700 -2600.1998 -2600.1998 -295.23341 375.62693 -1095.9529 -165.37426 -2600.1998 0 1552800 -2600.2002 -2600.2002 -15.420228 -17.273624 -24.104755 -4.8823061 -2600.2002 0 1552900 -2600.2002 -2600.2002 -3.5965714 -1.4688062 -7.455074 -1.8658342 -2600.2002 0 1553000 -2600.2002 -2600.2002 11.634335 6.3672676 -1.8124632 30.3482 -2600.2002 0 1553100 -2600.2002 -2600.2002 -0.099096887 0.079404816 -0.064969701 -0.31172578 -2600.2002 0 1553200 -2600.2002 -2600.2002 -0.041896626 -0.088623734 -0.14411087 0.10704473 -2600.2002 0 1553300 -2600.2002 -2600.2002 -0.01139888 0.027612686 -0.013051699 -0.048757627 -2600.2002 0 1553400 -2600.2002 -2600.2002 0.03088715 -0.019802252 0.044109478 0.068354224 -2600.2002 0 1553500 -2600.2002 -2600.2002 -9.5944165e-06 -1.7085172e-05 2.7155482e-06 -1.4413626e-05 -2600.2002 0 1553538 -2600.2002 -2600.2002 3.4463866e-07 -9.387241e-07 1.2443025e-06 7.2833758e-07 -2600.2002 0 Loop time of 1.74145 on 1 procs for 903 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 = -2600.17763984 -2600.20023042 -2600.20023042 Force two-norm initial, final = 9.70043 1.41372e-09 Force max component initial, final = 8.84218 8.32013e-10 Final line search alpha, max atom move = 1 8.32013e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3121 | 1.3121 | 1.3121 | 0.0 | 75.35 Neigh | 0.19888 | 0.19888 | 0.19888 | 0.0 | 11.42 Comm | 0.062832 | 0.062832 | 0.062832 | 0.0 | 3.61 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.05 Other | | 0.1664 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 142 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 : 1553538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553538 -2600.9779 -2600.9779 -5957.0176 3259.5806 -4058.1886 -17072.445 -2600.9779 0 1553600 -2601.0155 -2601.0155 500.21996 -392.38505 1134.6701 758.37485 -2601.0155 0 1553700 -2601.0165 -2601.0165 50.5437 49.895553 23.941485 77.794061 -2601.0165 0 1553800 -2601.0165 -2601.0165 -3.0016124 -2.2632521 -2.6111287 -4.1304562 -2601.0165 0 1553900 -2601.0165 -2601.0165 1.0947036 5.1838034 -2.8386963 0.93900384 -2601.0165 0 1553996 -2601.0165 -2601.0165 0.0039055759 -0.035193055 -0.0085947455 0.055504528 -2601.0165 0 Loop time of 1.57741 on 1 procs for 458 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 = -2600.97787699 -2601.01653827 -2601.01653827 Force two-norm initial, final = 12.5659 5.21519e-05 Force max component initial, final = 11.4154 3.71137e-05 Final line search alpha, max atom move = 1 3.71137e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90763 | 0.90763 | 0.90763 | 0.0 | 57.54 Neigh | 0.46632 | 0.46632 | 0.46632 | 0.0 | 29.56 Comm | 0.06305 | 0.06305 | 0.06305 | 0.0 | 4.00 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.04 Other | | 0.1397 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62764 ave 62764 max 62764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62764 Ave neighs/atom = 541.069 Neighbor list builds = 188 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 : 1553996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553996 -2601.9411 -2601.9411 -7155.251 3928.0958 -5144.8233 -20249.026 -2601.9411 0 1554000 -2601.9727 -2601.9727 1399.1432 6882.3236 12436.69 -15121.584 -2601.9727 0 1554100 -2601.996 -2601.996 -125.85649 -123.6557 -296.43267 42.518908 -2601.996 0 1554200 -2601.9961 -2601.9961 -8.6701919 7.5978184 -4.0976583 -29.510736 -2601.9961 0 1554300 -2601.9962 -2601.9962 -4.5620619 -12.765621 7.4750992 -8.3956638 -2601.9962 0 1554400 -2601.9962 -2601.9962 -1.0009095 -1.053418 -2.0963081 0.14699762 -2601.9962 0 1554500 -2601.9962 -2601.9962 -0.2610885 -0.10637479 -0.59110896 -0.085781744 -2601.9962 0 1554600 -2601.9962 -2601.9962 0.16340776 -0.018721285 -0.034239767 0.54318432 -2601.9962 0 1554700 -2601.9962 -2601.9962 0.00023352745 -0.021971248 -0.23600942 0.25868125 -2601.9962 0 1554800 -2601.9962 -2601.9962 -0.00081865728 0.0013518633 -0.0045199737 0.00071213863 -2601.9962 0 1554900 -2601.9962 -2601.9962 -1.1841975e-05 -5.103617e-06 -1.0146463e-05 -2.0275847e-05 -2601.9962 0 1554908 -2601.9962 -2601.9962 -7.5161546e-05 5.9143771e-05 -0.00016660808 -0.00011802034 -2601.9962 0 Loop time of 1.87398 on 1 procs for 912 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.94105709 -2601.99615846 -2601.99615846 Force two-norm initial, final = 14.959 1.44634e-07 Force max component initial, final = 13.5362 1.1135e-07 Final line search alpha, max atom move = 1 1.1135e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 73.27 Neigh | 0.20111 | 0.20111 | 0.20111 | 0.0 | 10.73 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 5.39 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.06 Other | | 0.1973 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62780 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 541.207 Neighbor list builds = 152 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 : 1554908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554908 -2603.0091 -2603.0091 -7747.7051 4874.4299 -6028.4377 -22089.108 -2603.0091 0 1555000 -2603.0747 -2603.0747 -441.16239 123.78292 -718.1258 -729.14428 -2603.0747 0 1555100 -2603.0752 -2603.0752 -38.427317 -77.009401 -18.469172 -19.803379 -2603.0752 0 1555200 -2603.0752 -2603.0752 4.7399647 -23.42934 22.237238 15.411996 -2603.0752 0 1555300 -2603.0752 -2603.0752 -2.7559815 0.28357119 -4.2280021 -4.3235136 -2603.0752 0 1555400 -2603.0752 -2603.0752 0.12966826 -0.28286375 0.02912159 0.64274694 -2603.0752 0 1555500 -2603.0752 -2603.0752 0.011969763 0.069335086 0.0064863532 -0.03991215 -2603.0752 0 1555600 -2603.0752 -2603.0752 0.0053895798 0.013416155 0.00048178663 0.0022707977 -2603.0752 0 1555700 -2603.0752 -2603.0752 -1.720169e-06 -1.9402882e-06 -7.1462103e-07 -2.5055977e-06 -2603.0752 0 1555727 -2603.0752 -2603.0752 -1.7537916e-07 -3.2147435e-07 -1.4335406e-07 -6.1309075e-08 -2603.0752 0 Loop time of 1.73497 on 1 procs for 819 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 = -2603.00909101 -2603.07517515 -2603.07517515 Force two-norm initial, final = 16.4545 4.41969e-10 Force max component initial, final = 14.7622 2.14751e-10 Final line search alpha, max atom move = 1 2.14751e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 72.07 Neigh | 0.25131 | 0.25131 | 0.25131 | 0.0 | 14.48 Comm | 0.074302 | 0.074302 | 0.074302 | 0.0 | 4.28 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.05 Other | | 0.1579 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62820 ave 62820 max 62820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62820 Ave neighs/atom = 541.552 Neighbor list builds = 168 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 : 1555727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555727 -2604.0744 -2604.0744 -7432.3735 5773.1226 -6809.5008 -21260.742 -2604.0744 0 1555800 -2604.1373 -2604.1373 474.21479 107.24634 964.51318 350.88484 -2604.1373 0 1555900 -2604.1381 -2604.1381 -14.164465 -26.387623 -18.978895 2.8731232 -2604.1381 0 1556000 -2604.1381 -2604.1381 -7.1293935 7.6360379 4.8744097 -33.898628 -2604.1381 0 1556100 -2604.1381 -2604.1381 -3.4894406 0.5827872 -13.744927 2.6938183 -2604.1381 0 1556200 -2604.1381 -2604.1381 2.9167926 6.6397376 3.027353 -0.91671276 -2604.1381 0 1556300 -2604.1381 -2604.1381 0.20584052 0.51858107 0.77861063 -0.67967014 -2604.1381 0 1556365 -2604.1381 -2604.1381 -0.53484176 -0.75088669 -0.37203016 -0.48160842 -2604.1381 0 Loop time of 1.59855 on 1 procs for 638 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.07437781 -2604.1381408 -2604.1381408 Force two-norm initial, final = 16.2015 0.000765613 Force max component initial, final = 14.2044 0.000501443 Final line search alpha, max atom move = 1 0.000501443 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 69.43 Neigh | 0.29139 | 0.29139 | 0.29139 | 0.0 | 18.23 Comm | 0.053801 | 0.053801 | 0.053801 | 0.0 | 3.37 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.1427 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 182 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 : 1556365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556365 -2604.9666 -2604.9666 -5948.1326 6569.3933 -7231.7254 -17182.066 -2604.9666 0 1556400 -2605.0068 -2605.0068 -465.46105 1867.344 -1339.1504 -1924.5768 -2605.0068 0 1556500 -2605.0099 -2605.0099 91.844955 222.76872 -67.325258 120.0914 -2605.0099 0 1556600 -2605.01 -2605.01 6.2006366 3.4057198 9.2781428 5.9180471 -2605.01 0 1556700 -2605.01 -2605.01 3.3915549 3.1102199 3.5963064 3.4681383 -2605.01 0 1556800 -2605.01 -2605.01 -0.29439865 -0.73622924 -1.4273569 1.2803902 -2605.01 0 1556900 -2605.01 -2605.01 -0.0039738309 0.029954196 -0.0085097834 -0.033365905 -2605.01 0 1557000 -2605.01 -2605.01 0.0010727669 0.00084737697 0.0010754822 0.0012954417 -2605.01 0 1557100 -2605.01 -2605.01 9.064506e-06 6.4355041e-06 -6.8004645e-06 2.7558479e-05 -2605.01 0 1557200 -2605.01 -2605.01 3.1950907e-08 1.9660968e-07 -2.2674838e-07 1.2599142e-07 -2605.01 0 1557240 -2605.01 -2605.01 5.2914872e-08 8.4445603e-08 2.8926119e-08 4.5372894e-08 -2605.01 0 Loop time of 1.92011 on 1 procs for 875 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 = -2604.96663366 -2605.00998128 -2605.00998128 Force two-norm initial, final = 13.84 1.05308e-10 Force max component initial, final = 11.4762 5.63786e-11 Final line search alpha, max atom move = 1 5.63786e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 73.77 Neigh | 0.23018 | 0.23018 | 0.23018 | 0.0 | 11.99 Comm | 0.0928 | 0.0928 | 0.0928 | 0.0 | 4.83 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.06 Other | | 0.1794 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 166 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 : 1557240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557240 -2605.4521 -2605.4521 -3035.809 7169.3942 -7188.5988 -9088.2225 -2605.4521 0 1557300 -2605.4647 -2605.4647 -80.51973 -89.664412 -186.46866 34.573883 -2605.4647 0 1557400 -2605.465 -2605.465 60.346046 157.38495 -37.874304 61.527496 -2605.465 0 1557500 -2605.4651 -2605.4651 -13.653809 -12.077796 -11.503383 -17.380249 -2605.4651 0 1557600 -2605.4651 -2605.4651 -0.60802055 0.48271138 -0.0131891 -2.2935839 -2605.4651 0 1557700 -2605.4651 -2605.4651 -3.207377 -3.027023 -5.9173972 -0.67771073 -2605.4651 0 1557778 -2605.4651 -2605.4651 0.082104342 0.27640389 -0.12889298 0.098802122 -2605.4651 0 Loop time of 1.09613 on 1 procs for 538 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 = -2605.45211141 -2605.46505216 -2605.46505216 Force two-norm initial, final = 9.37219 0.000246857 Force max component initial, final = 6.06885 0.000184516 Final line search alpha, max atom move = 1 0.000184516 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77843 | 0.77843 | 0.77843 | 0.0 | 71.02 Neigh | 0.16027 | 0.16027 | 0.16027 | 0.0 | 14.62 Comm | 0.053251 | 0.053251 | 0.053251 | 0.0 | 4.86 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.1035 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 154 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 : 1557778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557778 -2605.2959 -2605.2959 1339.9067 7297.3171 -6472.7033 3195.1064 -2605.2959 0 1557800 -2605.2978 -2605.2978 4.9026712 -173.28394 197.65264 -9.6606818 -2605.2978 0 1557900 -2605.2979 -2605.2979 -25.589337 -45.152856 -58.727685 27.112531 -2605.2979 0 1558000 -2605.2979 -2605.2979 0.16480876 -0.090531336 0.4468864 0.13807121 -2605.2979 0 1558100 -2605.2979 -2605.2979 0.3214858 0.29828555 0.65047616 0.015695675 -2605.2979 0 1558196 -2605.2979 -2605.2979 0.033196563 0.14434258 -0.030302429 -0.01445046 -2605.2979 0 Loop time of 0.871505 on 1 procs for 418 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 = -2605.29585171 -2605.29792406 -2605.29792406 Force two-norm initial, final = 6.89621 0.000112732 Force max component initial, final = 4.87242 9.63661e-05 Final line search alpha, max atom move = 1 9.63661e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6222 | 0.6222 | 0.6222 | 0.0 | 71.39 Neigh | 0.11263 | 0.11263 | 0.11263 | 0.0 | 12.92 Comm | 0.031407 | 0.031407 | 0.031407 | 0.0 | 3.60 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.1047 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558196 -2604.39 -2604.39 6734.0712 6765.6334 -5080.092 18516.672 -2604.39 0 1558200 -2604.4058 -2604.4058 -18493.377 -25173.77 -29537.806 -768.55642 -2604.4058 0 1558300 -2604.4331 -2604.4331 -646.32203 -1179.4626 -915.90039 156.3969 -2604.4331 0 1558400 -2604.4333 -2604.4333 -43.070751 -28.125917 -57.565434 -43.520902 -2604.4333 0 1558500 -2604.4333 -2604.4333 1.5886162 -8.0221439 12.617814 0.17017861 -2604.4333 0 1558600 -2604.4333 -2604.4333 -1.7955143 -2.164125 -1.8957509 -1.326667 -2604.4333 0 1558700 -2604.4333 -2604.4333 0.1527803 0.20821142 0.33908964 -0.08896015 -2604.4333 0 1558772 -2604.4333 -2604.4333 -0.0061556652 -0.15610418 -0.14919636 0.28683354 -2604.4333 0 Loop time of 1.19244 on 1 procs for 576 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 = -2604.38996705 -2604.43334872 -2604.43334872 Force two-norm initial, final = 14.3017 0.000346373 Force max component initial, final = 12.3641 0.000191516 Final line search alpha, max atom move = 1 0.000191516 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87434 | 0.87434 | 0.87434 | 0.0 | 73.32 Neigh | 0.17521 | 0.17521 | 0.17521 | 0.0 | 14.69 Comm | 0.044891 | 0.044891 | 0.044891 | 0.0 | 3.76 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.05 Other | | 0.09724 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1558772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558772 -2602.8517 -2602.8517 11705.906 5500.8651 -3364.8469 32981.701 -2602.8517 0 1558800 -2602.9693 -2602.9693 -2153.5353 -672.48275 -3258.0223 -2530.1009 -2602.9693 0 1558900 -2602.9807 -2602.9807 17.267714 -43.898535 119.7189 -24.017227 -2602.9807 0 1559000 -2602.9808 -2602.9808 24.205895 51.374564 18.419481 2.8236396 -2602.9808 0 1559100 -2602.9808 -2602.9808 -2.3013232 2.8432618 -24.374749 14.627517 -2602.9808 0 1559200 -2602.9808 -2602.9808 -1.5395271 6.3576845 -7.6372225 -3.3390433 -2602.9808 0 1559288 -2602.9808 -2602.9808 0.37099238 0.29165609 0.32992545 0.49139559 -2602.9808 0 Loop time of 1.68579 on 1 procs for 516 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 = -2602.8517372 -2602.98082049 -2602.98082049 Force two-norm initial, final = 23.7823 0.000523456 Force max component initial, final = 22.0276 0.000328162 Final line search alpha, max atom move = 1 0.000328162 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 67.08 Neigh | 0.24842 | 0.24842 | 0.24842 | 0.0 | 14.74 Comm | 0.0614 | 0.0614 | 0.0614 | 0.0 | 3.64 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.2444 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 169 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 : 1559288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559288 -2600.9599 -2600.9599 15108.945 3623.2361 -1826.1262 43529.725 -2600.9599 0 1559300 -2601.1304 -2601.1304 897.28359 3944.7214 -1383.4575 130.5869 -2601.1304 0 1559400 -2601.1696 -2601.1696 47.772907 453.13128 255.59762 -565.41018 -2601.1696 0 1559500 -2601.1705 -2601.1705 -117.08675 -163.57659 -212.38786 24.704185 -2601.1705 0 1559600 -2601.1705 -2601.1705 -1.0499832 2.7828418 4.0326437 -9.965435 -2601.1705 0 1559700 -2601.1705 -2601.1705 2.9673704 4.5597379 4.9633552 -0.62098202 -2601.1705 0 1559800 -2601.1705 -2601.1705 0.33477069 2.1735527 -0.044766899 -1.1244738 -2601.1705 0 1559900 -2601.1705 -2601.1705 -1.2782348 -0.68191163 -1.3776018 -1.7751909 -2601.1705 0 1559923 -2601.1705 -2601.1705 -0.40117496 -0.45975008 -0.51217964 -0.23159517 -2601.1705 0 Loop time of 2.3656 on 1 procs for 635 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 = -2600.95992863 -2601.1705326 -2601.1705326 Force two-norm initial, final = 30.9369 0.000562142 Force max component initial, final = 29.0835 0.000342372 Final line search alpha, max atom move = 1 0.000342372 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6369 | 1.6369 | 1.6369 | 0.0 | 69.20 Neigh | 0.42317 | 0.42317 | 0.42317 | 0.0 | 17.89 Comm | 0.077848 | 0.077848 | 0.077848 | 0.0 | 3.29 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.03 Other | | 0.2268 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 186 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 : 1559923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559923 -2598.9829 -2598.9829 16105.398 1296.2983 -886.8685 47906.766 -2598.9829 0 1560000 -2599.2294 -2599.2294 126.31783 -19.99502 224.06733 174.88119 -2599.2294 0 1560100 -2599.2328 -2599.2328 -61.029014 23.531016 -119.97562 -86.642438 -2599.2328 0 1560200 -2599.2328 -2599.2328 0.3694901 46.32038 28.701806 -73.913716 -2599.2328 0 1560300 -2599.2328 -2599.2328 0.72786218 -1.7334905 2.4886703 1.4284067 -2599.2328 0 1560400 -2599.2328 -2599.2328 0.22239049 -2.62081 0.020739345 3.2672421 -2599.2328 0 1560500 -2599.2328 -2599.2328 0.42133452 0.26160728 1.3458907 -0.34349438 -2599.2328 0 1560600 -2599.2328 -2599.2328 -0.10417622 -0.61497096 0.37159776 -0.06915546 -2599.2328 0 1560700 -2599.2328 -2599.2328 -0.063713034 0.0083272183 -0.084380654 -0.11508567 -2599.2328 0 1560800 -2599.2328 -2599.2328 0.0065072779 0.03606238 0.012128474 -0.02866902 -2599.2328 0 1560900 -2599.2328 -2599.2328 0.01415784 0.010035915 0.016037244 0.01640036 -2599.2328 0 1561000 -2599.2328 -2599.2328 -0.003054291 -0.0022247116 -0.0035996799 -0.0033384815 -2599.2328 0 1561001 -2599.2328 -2599.2328 1.2106468e-05 6.5635163e-06 2.3747131e-05 6.0087566e-06 -2599.2328 0 Loop time of 2.65187 on 1 procs for 1078 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 = -2598.98286624 -2599.2328146 -2599.2328146 Force two-norm initial, final = 33.9328 3.0302e-07 Force max component initial, final = 32.0238 6.26974e-08 Final line search alpha, max atom move = 1 6.26974e-08 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0113 | 2.0113 | 2.0113 | 0.0 | 75.84 Neigh | 0.30606 | 0.30606 | 0.30606 | 0.0 | 11.54 Comm | 0.089763 | 0.089763 | 0.089763 | 0.0 | 3.38 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.04 Other | | 0.2433 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 208 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 : 1561001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561001 -2597.0952 -2597.0952 15957.826 -279.931 -121.67317 48275.082 -2597.0952 0 1561100 -2597.3418 -2597.3418 1209.1145 1435.0042 779.41709 1412.9221 -2597.3418 0 1561200 -2597.3425 -2597.3425 -62.77071 -222.10339 -181.53517 215.32644 -2597.3425 0 1561300 -2597.3425 -2597.3425 18.446222 -52.352129 30.766472 76.924322 -2597.3425 0 1561400 -2597.3425 -2597.3425 -2.0267906 -1.7666598 -5.3094044 0.99569242 -2597.3425 0 1561500 -2597.3425 -2597.3425 -1.2880203 -2.1629653 -0.097549054 -1.6035466 -2597.3425 0 1561600 -2597.3425 -2597.3425 0.1845553 -0.64825099 -1.0866913 2.2886082 -2597.3425 0 1561700 -2597.3425 -2597.3425 0.64485558 -0.054964045 1.2881799 0.70135084 -2597.3425 0 1561800 -2597.3425 -2597.3425 0.52168788 0.65629091 0.50132436 0.40744837 -2597.3425 0 1561900 -2597.3425 -2597.3425 0.018502152 0.021925281 -0.0066148672 0.040196042 -2597.3425 0 1562000 -2597.3425 -2597.3425 0.00033626983 0.000596253 -0.0014874955 0.0019000519 -2597.3425 0 1562100 -2597.3425 -2597.3425 2.332787e-06 -2.8437462e-06 -3.4641613e-06 1.3306269e-05 -2597.3425 0 1562164 -2597.3425 -2597.3425 4.9596644e-08 2.5161026e-07 3.1392109e-07 -4.1674142e-07 -2597.3425 0 Loop time of 2.22382 on 1 procs for 1163 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 = -2597.09522123 -2597.34249379 -2597.34249379 Force two-norm initial, final = 34.139 3.94214e-10 Force max component initial, final = 32.288 2.78714e-10 Final line search alpha, max atom move = 1 2.78714e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.682 | 1.682 | 1.682 | 0.0 | 75.64 Neigh | 0.25045 | 0.25045 | 0.25045 | 0.0 | 11.26 Comm | 0.082447 | 0.082447 | 0.082447 | 0.0 | 3.71 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.06 Other | | 0.2074 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 218 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 : 1562164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562164 -2595.3785 -2595.3785 15048.515 -1083.801 380.75183 45848.594 -2595.3785 0 1562200 -2595.5864 -2595.5864 692.9277 -328.6758 2162.8499 244.609 -2595.5864 0 1562300 -2595.5983 -2595.5983 -116.60997 -169.15147 2.7425094 -183.42095 -2595.5983 0 1562400 -2595.5985 -2595.5985 -61.1701 41.958003 -213.02899 -12.439314 -2595.5985 0 1562500 -2595.5985 -2595.5985 11.617329 5.6572547 18.00208 11.19265 -2595.5985 0 1562600 -2595.5985 -2595.5985 0.16514573 0.05635486 0.058028611 0.38105371 -2595.5985 0 1562700 -2595.5985 -2595.5985 0.029370787 0.023306616 0.031268851 0.033536895 -2595.5985 0 1562800 -2595.5985 -2595.5985 0.018989874 0.030478007 0.0061646976 0.020326918 -2595.5985 0 1562887 -2595.5985 -2595.5985 9.0346454e-06 -3.5566434e-05 4.5970887e-05 1.6699482e-05 -2595.5985 0 Loop time of 2.19924 on 1 procs for 723 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 = -2595.37854995 -2595.59847946 -2595.59847946 Force two-norm initial, final = 32.3842 5.51467e-07 Force max component initial, final = 30.6824 1.07216e-07 Final line search alpha, max atom move = 1 1.07216e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 68.97 Neigh | 0.35429 | 0.35429 | 0.35429 | 0.0 | 16.11 Comm | 0.081852 | 0.081852 | 0.081852 | 0.0 | 3.72 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.04 Other | | 0.2452 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 214 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 : 1562887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562887 -2593.8732 -2593.8732 13518.732 -1702.4968 550.22521 41708.468 -2593.8732 0 1562900 -2594.0199 -2594.0199 -3544.8632 -8113.5395 -10061.962 7540.9118 -2594.0199 0 1563000 -2594.051 -2594.051 185.18251 112.69165 182.52495 260.33092 -2594.051 0 1563100 -2594.0525 -2594.0525 14.89917 -56.475656 81.600556 19.57261 -2594.0525 0 1563200 -2594.0525 -2594.0525 -20.351345 -32.874353 -2.6291942 -25.550489 -2594.0525 0 1563300 -2594.0525 -2594.0525 -5.6857109 -3.7157156 -5.7793124 -7.5621047 -2594.0525 0 1563400 -2594.0525 -2594.0525 -0.53719501 -1.4748858 -1.3317007 1.1950015 -2594.0525 0 1563440 -2594.0525 -2594.0525 -1.1499892 -1.5070961 -1.1946773 -0.74819403 -2594.0525 0 Loop time of 1.85607 on 1 procs for 553 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 = -2593.87318566 -2594.05253329 -2594.05253329 Force two-norm initial, final = 29.4282 0.00150432 Force max component initial, final = 27.9273 0.00100973 Final line search alpha, max atom move = 1 0.00100973 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 70.48 Neigh | 0.33119 | 0.33119 | 0.33119 | 0.0 | 17.84 Comm | 0.049851 | 0.049851 | 0.049851 | 0.0 | 2.69 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.04 Other | | 0.1661 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 177 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 : 1563440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563440 -2592.5889 -2592.5889 11421.605 -2221.1383 495.16767 35990.785 -2592.5889 0 1563500 -2592.7206 -2592.7206 -161.28307 -2100.0742 182.74965 1433.4753 -2592.7206 0 1563600 -2592.7248 -2592.7248 116.84189 82.924363 186.24642 81.354903 -2592.7248 0 1563700 -2592.7248 -2592.7248 -2.1196227 -7.4226243 8.2533067 -7.1895503 -2592.7248 0 1563800 -2592.7249 -2592.7249 -6.5145705 1.0312763 -8.7138099 -11.861178 -2592.7249 0 1563900 -2592.7249 -2592.7249 1.8764217 -0.54399295 1.3836865 4.7895716 -2592.7249 0 1564000 -2592.7249 -2592.7249 -0.15685983 -0.38829979 -0.5982843 0.51600459 -2592.7249 0 1564100 -2592.7249 -2592.7249 -0.15132598 0.17685728 -0.42428202 -0.20655319 -2592.7249 0 1564200 -2592.7249 -2592.7249 0.010797237 0.012168863 0.0066233149 0.013599533 -2592.7249 0 1564255 -2592.7249 -2592.7249 -0.00034239567 -0.00030751568 -0.00037562673 -0.00034404459 -2592.7249 0 Loop time of 1.74048 on 1 procs for 815 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 = -2592.58889116 -2592.72485363 -2592.72485363 Force two-norm initial, final = 25.4194 4.07987e-07 Force max component initial, final = 24.1114 2.51748e-07 Final line search alpha, max atom move = 1 2.51748e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 70.05 Neigh | 0.27423 | 0.27423 | 0.27423 | 0.0 | 15.76 Comm | 0.058695 | 0.058695 | 0.058695 | 0.0 | 3.37 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.05 Other | | 0.1872 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 194 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 : 1564255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564255 -2591.5183 -2591.5183 9548.5236 -2208.2446 507.21647 30346.599 -2591.5183 0 1564300 -2591.6117 -2591.6117 145.57357 -682.52937 778.1956 341.05447 -2591.6117 0 1564400 -2591.6155 -2591.6155 6.7604111 43.403 42.344315 -65.466082 -2591.6155 0 1564500 -2591.6155 -2591.6155 4.6161811 0.99120826 2.3663811 10.490954 -2591.6155 0 1564600 -2591.6155 -2591.6155 -43.741497 -49.97787 -77.461417 -3.7852046 -2591.6155 0 1564700 -2591.6155 -2591.6155 -6.155824 -3.5651876 -8.2886334 -6.6136509 -2591.6155 0 1564800 -2591.6155 -2591.6155 -1.4611233 -1.0801855 -1.4385414 -1.864643 -2591.6155 0 1564900 -2591.6155 -2591.6155 -0.30876159 0.80703313 -0.98616872 -0.74714918 -2591.6155 0 1565000 -2591.6155 -2591.6155 -0.12911741 -0.37013681 -0.13087235 0.11365692 -2591.6155 0 1565042 -2591.6155 -2591.6155 0.00045154619 -0.0010977479 0.0025132563 -6.086981e-05 -2591.6155 0 Loop time of 2.46698 on 1 procs for 787 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 = -2591.51832389 -2591.6155442 -2591.6155442 Force two-norm initial, final = 21.4347 2.56109e-06 Force max component initial, final = 20.3396 1.68508e-06 Final line search alpha, max atom move = 1 1.68508e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.899 | 1.899 | 1.899 | 0.0 | 76.98 Neigh | 0.29536 | 0.29536 | 0.29536 | 0.0 | 11.97 Comm | 0.08462 | 0.08462 | 0.08462 | 0.0 | 3.43 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.04 Other | | 0.1868 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 185 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 : 1565042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565042 -2590.6525 -2590.6525 7752.6618 -1930.8321 476.8887 24711.929 -2590.6525 0 1565100 -2590.7158 -2590.7158 -117.04655 60.801584 -51.015226 -360.92601 -2590.7158 0 1565200 -2590.7175 -2590.7175 -26.584751 -34.951503 -31.503458 -13.299291 -2590.7175 0 1565300 -2590.7176 -2590.7176 -5.8161741 3.1443387 -6.7404725 -13.852388 -2590.7176 0 1565400 -2590.7176 -2590.7176 -7.184337 -2.2509827 -5.925007 -13.377021 -2590.7176 0 1565500 -2590.7176 -2590.7176 -0.23229436 1.950483 0.14759141 -2.7949574 -2590.7176 0 1565600 -2590.7176 -2590.7176 0.29049024 0.43225664 0.11218938 0.3270247 -2590.7176 0 1565700 -2590.7176 -2590.7176 -0.0047238949 -0.033794674 0.0079860504 0.011636939 -2590.7176 0 1565800 -2590.7176 -2590.7176 -0.00019334643 -0.00083906518 -0.0012614684 0.0015204942 -2590.7176 0 1565900 -2590.7176 -2590.7176 -5.646001e-09 4.4287892e-08 -5.3837491e-09 -5.5842146e-08 -2590.7176 0 1565917 -2590.7176 -2590.7176 -3.6831628e-08 2.7538585e-07 -1.6626186e-07 -2.1961888e-07 -2590.7176 0 Loop time of 2.59066 on 1 procs for 875 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 = -2590.65250974 -2590.71760032 -2590.71760032 Force two-norm initial, final = 17.4509 3.2615e-10 Force max component initial, final = 16.5695 1.84715e-10 Final line search alpha, max atom move = 1 1.84715e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9777 | 1.9777 | 1.9777 | 0.0 | 76.34 Neigh | 0.31029 | 0.31029 | 0.31029 | 0.0 | 11.98 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 4.16 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.04 Other | | 0.1938 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565917 -2589.9842 -2589.9842 5742.6317 -1942.1535 268.87143 18901.177 -2589.9842 0 1566000 -2590.0232 -2590.0232 -541.76326 57.867627 -922.49012 -760.66728 -2590.0232 0 1566100 -2590.0234 -2590.0234 -3.9105748 -3.743781 -77.260198 69.272255 -2590.0234 0 1566200 -2590.0234 -2590.0234 10.46384 -4.7728582 12.367217 23.797161 -2590.0234 0 1566300 -2590.0234 -2590.0234 0.0065387321 0.91838732 -3.5555617 2.6567906 -2590.0234 0 1566400 -2590.0234 -2590.0234 -0.54241583 -0.81614132 -0.55728285 -0.25382333 -2590.0234 0 1566500 -2590.0234 -2590.0234 -0.037823166 -0.068993422 -0.037133221 -0.007342855 -2590.0234 0 1566600 -2590.0234 -2590.0234 0.00014725173 0.018294559 0.011625765 -0.029478569 -2590.0234 0 1566700 -2590.0234 -2590.0234 9.3937892e-06 1.3560239e-05 6.6176828e-06 8.003446e-06 -2590.0234 0 1566714 -2590.0234 -2590.0234 3.4845835e-05 3.496752e-05 2.6232139e-05 4.3337847e-05 -2590.0234 0 Loop time of 1.96775 on 1 procs for 797 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 = -2589.98424712 -2590.02336541 -2590.02336541 Force two-norm initial, final = 13.3801 4.32121e-08 Force max component initial, final = 12.6775 2.90678e-08 Final line search alpha, max atom move = 1 2.90678e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 74.56 Neigh | 0.22491 | 0.22491 | 0.22491 | 0.0 | 11.43 Comm | 0.066931 | 0.066931 | 0.066931 | 0.0 | 3.40 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.05 Other | | 0.2076 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566714 -2589.504 -2589.504 4289.3855 -1153.4007 289.78883 13731.768 -2589.504 0 1566800 -2589.5244 -2589.5244 77.814128 77.94622 -37.805039 193.3012 -2589.5244 0 1566900 -2589.5247 -2589.5247 3.8027336 0.75851253 8.2119544 2.437734 -2589.5247 0 1567000 -2589.5247 -2589.5247 -3.6837331 -0.16913524 -2.0178062 -8.8642578 -2589.5247 0 1567100 -2589.5247 -2589.5247 0.1347397 0.44422717 -0.40750607 0.367498 -2589.5247 0 1567200 -2589.5247 -2589.5247 -0.056313494 -0.020338042 -0.87016082 0.72155838 -2589.5247 0 1567300 -2589.5247 -2589.5247 -0.0026833901 -0.0031318552 -0.0014664166 -0.0034518983 -2589.5247 0 1567400 -2589.5247 -2589.5247 7.5215478e-05 6.7317067e-05 0.00010141646 5.691291e-05 -2589.5247 0 1567500 -2589.5247 -2589.5247 2.6174164e-07 2.0669941e-07 2.0925432e-07 3.692712e-07 -2589.5247 0 1567535 -2589.5247 -2589.5247 -1.7540203e-07 -5.0695901e-07 1.6512622e-07 -1.843733e-07 -2589.5247 0 Loop time of 1.84434 on 1 procs for 821 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 = -2589.504011 -2589.52467793 -2589.52467793 Force two-norm initial, final = 9.6947 3.92697e-10 Force max component initial, final = 9.21261 3.40187e-10 Final line search alpha, max atom move = 1 3.40187e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3941 | 1.3941 | 1.3941 | 0.0 | 75.59 Neigh | 0.19089 | 0.19089 | 0.19089 | 0.0 | 10.35 Comm | 0.076623 | 0.076623 | 0.076623 | 0.0 | 4.15 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.06 Other | | 0.1814 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 148 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 : 1567535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567535 -2589.2056 -2589.2056 2629.5068 -856.31248 246.45969 8498.3732 -2589.2056 0 1567600 -2589.2135 -2589.2135 214.91039 520.62391 -143.36597 267.47325 -2589.2135 0 1567700 -2589.2136 -2589.2136 37.938045 45.932978 55.053621 12.827534 -2589.2136 0 1567800 -2589.2136 -2589.2136 -0.046917394 -1.0974908 -2.2998084 3.256547 -2589.2136 0 1567900 -2589.2136 -2589.2136 0.047635672 0.64228317 -0.54873241 0.049356255 -2589.2136 0 1568000 -2589.2136 -2589.2136 -0.02101213 -0.026790471 -0.015966639 -0.020279281 -2589.2136 0 1568005 -2589.2136 -2589.2136 0.045067926 -0.014733868 -0.026383154 0.1763208 -2589.2136 0 Loop time of 1.04122 on 1 procs for 470 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.20558717 -2589.21362978 -2589.21362978 Force two-norm initial, final = 6.00793 0.000122214 Force max component initial, final = 5.70263 0.000118316 Final line search alpha, max atom move = 1 0.000118316 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71113 | 0.71113 | 0.71113 | 0.0 | 68.30 Neigh | 0.18156 | 0.18156 | 0.18156 | 0.0 | 17.44 Comm | 0.043399 | 0.043399 | 0.043399 | 0.0 | 4.17 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.07 Other | | 0.1043 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 126 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 : 1568005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568005 -2589.0854 -2589.0854 1031.0668 -269.16678 19.671364 3342.6958 -2589.0854 0 1568100 -2589.0868 -2589.0868 -9.5238508 28.28897 52.07874 -108.93926 -2589.0868 0 1568200 -2589.0868 -2589.0868 -1.3662124 -0.24074032 5.9998599 -9.8577568 -2589.0868 0 1568300 -2589.0868 -2589.0868 -0.023890103 0.7604698 -0.2088102 -0.62332991 -2589.0868 0 1568400 -2589.0868 -2589.0868 0.047232452 0.35615392 -0.10417071 -0.11028585 -2589.0868 0 1568500 -2589.0868 -2589.0868 -0.00022290524 -0.00069314013 -0.00070372002 0.00072814442 -2589.0868 0 1568600 -2589.0868 -2589.0868 -6.7346422e-07 -4.8609258e-06 1.8371051e-06 1.0034281e-06 -2589.0868 0 1568652 -2589.0868 -2589.0868 -9.4349701e-08 -2.4338105e-07 -1.5890708e-07 1.1923902e-07 -2589.0868 0 Loop time of 1.34344 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 = -2589.08543931 -2589.08676217 -2589.08676217 Force two-norm initial, final = 2.36392 3.84773e-10 Force max component initial, final = 2.2433 1.63343e-10 Final line search alpha, max atom move = 1 1.63343e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98624 | 0.98624 | 0.98624 | 0.0 | 73.41 Neigh | 0.15904 | 0.15904 | 0.15904 | 0.0 | 11.84 Comm | 0.054853 | 0.054853 | 0.054853 | 0.0 | 4.08 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.1423 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 1568652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568652 -2589.1428 -2589.1428 -299.91889 378.35444 50.456185 -1328.5673 -2589.1428 0 1568700 -2589.143 -2589.143 -1.9917147 109.24442 -12.453591 -102.76598 -2589.143 0 1568800 -2589.143 -2589.143 3.3922816 9.7534387 -3.5609424 3.9843484 -2589.143 0 1568900 -2589.143 -2589.143 0.16175214 -2.047711 1.4718971 1.0610704 -2589.143 0 1569000 -2589.143 -2589.143 0.66955133 0.95521351 -0.30986714 1.3633076 -2589.143 0 1569100 -2589.143 -2589.143 -0.046665861 -0.056810016 -0.032218684 -0.050968884 -2589.143 0 1569200 -2589.143 -2589.143 3.0600543e-05 2.7176727e-05 1.6124983e-05 4.849992e-05 -2589.143 0 1569300 -2589.143 -2589.143 1.3240657e-06 -4.3011709e-06 -1.1557597e-05 1.9830965e-05 -2589.143 0 1569379 -2589.143 -2589.143 1.3616612e-07 2.3185726e-07 1.5955101e-07 1.7090098e-08 -2589.143 0 Loop time of 1.42475 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.14279095 -2589.14301852 -2589.14301852 Force two-norm initial, final = 0.975295 2.37719e-10 Force max component initial, final = 0.891654 1.55605e-10 Final line search alpha, max atom move = 1 1.55605e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 78.33 Neigh | 0.091268 | 0.091268 | 0.091268 | 0.0 | 6.41 Comm | 0.056116 | 0.056116 | 0.056116 | 0.0 | 3.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.07 Other | | 0.1602 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62635 ave 62635 max 62635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62635 Ave neighs/atom = 539.957 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569379 -2589.3768 -2589.3768 -1966.78 487.09943 -131.23792 -6256.2014 -2589.3768 0 1569400 -2589.3808 -2589.3808 58.96301 66.747866 248.31293 -138.17176 -2589.3808 0 1569500 -2589.3814 -2589.3814 28.479307 120.57382 -70.944572 35.808676 -2589.3814 0 1569600 -2589.3814 -2589.3814 1.1139523 2.1947516 0.83198121 0.31512413 -2589.3814 0 1569700 -2589.3814 -2589.3814 1.0548988 0.831268 1.5195445 0.81388402 -2589.3814 0 1569800 -2589.3814 -2589.3814 -0.24937092 0.32707061 1.2223363 -2.2975196 -2589.3814 0 1569900 -2589.3814 -2589.3814 0.013292076 -0.097117709 0.037855376 0.099138559 -2589.3814 0 1570000 -2589.3814 -2589.3814 0.013594567 -0.0063825954 0.041536446 0.0056298514 -2589.3814 0 1570100 -2589.3814 -2589.3814 -0.0002189358 -1.0499831e-05 -0.00064090674 -5.4008448e-06 -2589.3814 0 1570200 -2589.3814 -2589.3814 -1.6806099e-06 -1.4677044e-05 8.8509854e-06 7.8422861e-07 -2589.3814 0 1570234 -2589.3814 -2589.3814 -2.4689149e-07 -1.5903454e-06 -2.5783664e-06 3.4280373e-06 -2589.3814 0 Loop time of 1.67324 on 1 procs for 855 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 = -2589.37681782 -2589.38141241 -2589.38141241 Force two-norm initial, final = 4.41288 3.08675e-09 Force max component initial, final = 4.19872 2.30065e-09 Final line search alpha, max atom move = 1 2.30065e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 75.96 Neigh | 0.1531 | 0.1531 | 0.1531 | 0.0 | 9.15 Comm | 0.067469 | 0.067469 | 0.067469 | 0.0 | 4.03 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.06 Other | | 0.1804 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570234 -2589.791 -2589.791 -3328.9338 1118.0964 -225.6104 -10879.288 -2589.791 0 1570300 -2589.8049 -2589.8049 -490.27234 -669.52636 -317.83783 -483.45281 -2589.8049 0 1570400 -2589.8052 -2589.8052 32.004918 10.668949 18.649002 66.696804 -2589.8052 0 1570500 -2589.8052 -2589.8052 8.0198205 -3.8781168 26.59481 1.3427683 -2589.8052 0 1570600 -2589.8052 -2589.8052 -2.8201529 -2.1088686 -5.8212817 -0.53030821 -2589.8052 0 1570700 -2589.8052 -2589.8052 0.037509532 0.019292701 0.2261664 -0.1329305 -2589.8052 0 1570800 -2589.8052 -2589.8052 0.035671088 0.019306511 -0.16626804 0.25397479 -2589.8052 0 1570900 -2589.8052 -2589.8052 0.0054628648 -0.00095679457 -0.011638159 0.028983548 -2589.8052 0 1571000 -2589.8052 -2589.8052 0.0047524364 -0.0060829655 -0.00074994844 0.021090223 -2589.8052 0 1571069 -2589.8052 -2589.8052 -0.00042578121 -0.0033681763 0.0056662792 -0.0035754465 -2589.8052 0 Loop time of 1.69582 on 1 procs for 835 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 = -2589.790958 -2589.80519188 -2589.80519188 Force two-norm initial, final = 7.69268 5.12978e-06 Force max component initial, final = 7.30072 3.8019e-06 Final line search alpha, max atom move = 1 3.8019e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 74.86 Neigh | 0.17416 | 0.17416 | 0.17416 | 0.0 | 10.27 Comm | 0.069654 | 0.069654 | 0.069654 | 0.0 | 4.11 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Other | | 0.1813 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 132 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 : 1571069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571069 -2590.3915 -2590.3915 -4870.0535 1226.1859 -319.4742 -15516.872 -2590.3915 0 1571100 -2590.4186 -2590.4186 144.36415 537.10151 -2277.4043 2173.3952 -2590.4186 0 1571200 -2590.4208 -2590.4208 25.996464 12.900317 41.323797 23.765279 -2590.4208 0 1571300 -2590.4209 -2590.4209 -6.637225 -2.0706575 -2.2181439 -15.622874 -2590.4209 0 1571400 -2590.4209 -2590.4209 -3.7268402 -4.1754313 -3.1161925 -3.8888968 -2590.4209 0 1571500 -2590.4209 -2590.4209 0.44282948 -5.1361981 4.2897968 2.1748897 -2590.4209 0 1571600 -2590.4209 -2590.4209 -0.16552899 -0.22752882 -0.24460014 -0.024457999 -2590.4209 0 1571700 -2590.4209 -2590.4209 -0.14948003 -0.035132808 -0.343856 -0.069451269 -2590.4209 0 1571800 -2590.4209 -2590.4209 0.07863256 0.1608573 -0.037108267 0.11214864 -2590.4209 0 1571900 -2590.4209 -2590.4209 0.00023208297 0.00024508073 0.00018443108 0.00026673709 -2590.4209 0 1571986 -2590.4209 -2590.4209 -1.5269338e-07 -8.2865486e-07 -1.3505123e-07 5.0562595e-07 -2590.4209 0 Loop time of 1.937 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.39146567 -2590.42090877 -2590.42090877 Force two-norm initial, final = 10.9498 8.01025e-10 Force max component initial, final = 10.4112 5.55853e-10 Final line search alpha, max atom move = 1 5.55853e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 72.86 Neigh | 0.24043 | 0.24043 | 0.24043 | 0.0 | 12.41 Comm | 0.079511 | 0.079511 | 0.079511 | 0.0 | 4.10 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.06 Other | | 0.2044 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 182 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 : 1571986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571986 -2591.1855 -2591.1855 -6342.5973 1514.2447 -485.57242 -20056.464 -2591.1855 0 1572000 -2591.2261 -2591.2261 2387.2144 6203.3228 1817.734 -859.41359 -2591.2261 0 1572100 -2591.2356 -2591.2356 -47.391068 157.80126 600.59831 -900.57277 -2591.2356 0 1572200 -2591.2357 -2591.2357 -7.6083514 -15.934918 9.2254112 -16.115548 -2591.2357 0 1572300 -2591.2357 -2591.2357 3.3102248 5.6967224 4.4095458 -0.17559396 -2591.2357 0 1572400 -2591.2357 -2591.2357 -9.1380786 6.985575 -6.7472952 -27.652516 -2591.2357 0 1572500 -2591.2357 -2591.2357 0.22657573 0.056125372 4.3370271 -3.7134253 -2591.2357 0 1572600 -2591.2357 -2591.2357 0.79597654 1.0198749 -0.97642556 2.3444803 -2591.2357 0 1572623 -2591.2357 -2591.2357 0.48343469 -0.81390782 1.1062538 1.1579581 -2591.2357 0 Loop time of 1.51284 on 1 procs for 637 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 = -2591.18554039 -2591.23568434 -2591.23568434 Force two-norm initial, final = 14.1529 0.00125867 Force max component initial, final = 13.4539 0.000776756 Final line search alpha, max atom move = 1 0.000776756 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 68.23 Neigh | 0.27825 | 0.27825 | 0.27825 | 0.0 | 18.39 Comm | 0.060841 | 0.060841 | 0.060841 | 0.0 | 4.02 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.06 Other | | 0.1404 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 188 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 : 1572623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572623 -2592.1832 -2592.1832 -7530.9887 1827.33 -198.67055 -24221.626 -2592.1832 0 1572700 -2592.2579 -2592.2579 -442.32013 -1801.2129 -212.5581 686.8106 -2592.2579 0 1572800 -2592.2588 -2592.2588 -57.339708 -56.773644 -26.990034 -88.255446 -2592.2588 0 1572900 -2592.2588 -2592.2588 -3.6635222 -6.6334894 4.4635209 -8.8205983 -2592.2588 0 1573000 -2592.2589 -2592.2589 -7.0024571 -7.0276651 12.332893 -26.312599 -2592.2589 0 1573100 -2592.2589 -2592.2589 0.18043297 0.50328368 -0.32738868 0.36540393 -2592.2589 0 1573200 -2592.2589 -2592.2589 0.23755187 0.20298461 -0.39359999 0.90327098 -2592.2589 0 1573300 -2592.2589 -2592.2589 0.090108851 -0.043655108 0.23943346 0.074548196 -2592.2589 0 1573400 -2592.2589 -2592.2589 -0.0099858178 0.13467811 0.12677034 -0.2914059 -2592.2589 0 1573500 -2592.2589 -2592.2589 -0.0038338058 0.0027023661 0.00096348694 -0.015167271 -2592.2589 0 1573600 -2592.2589 -2592.2589 -0.0031148476 -0.0071098343 0.0072322505 -0.0094669591 -2592.2589 0 1573700 -2592.2589 -2592.2589 0.00088764246 0.049710867 -0.0069638363 -0.040084103 -2592.2589 0 1573800 -2592.2589 -2592.2589 -1.899657e-07 -1.5790152e-07 -1.7368027e-07 -2.3831532e-07 -2592.2589 0 1573900 -2592.2589 -2592.2589 9.8479375e-08 1.0399556e-07 2.6831739e-07 -7.6874821e-08 -2592.2589 0 1573909 -2592.2589 -2592.2589 -6.1361063e-08 -6.4215708e-08 9.0882977e-09 -1.2895578e-07 -2592.2589 0 Loop time of 2.56102 on 1 procs for 1286 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.1832205 -2592.2588574 -2592.2588574 Force two-norm initial, final = 17.1068 1.04253e-10 Force max component initial, final = 16.243 8.64775e-11 Final line search alpha, max atom move = 1 8.64775e-11 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9655 | 1.9655 | 1.9655 | 0.0 | 76.75 Neigh | 0.20913 | 0.20913 | 0.20913 | 0.0 | 8.17 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 4.00 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.02 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.07 Other | | 0.2818 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 158 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 : 1573909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573909 -2593.3915 -2593.3915 -9075.6028 1684.1277 -328.36967 -28582.566 -2593.3915 0 1574000 -2593.4978 -2593.4978 56.49857 -348.91266 -7.5854679 525.99384 -2593.4978 0 1574100 -2593.4983 -2593.4983 -116.57317 -72.335174 53.54937 -330.9337 -2593.4983 0 1574200 -2593.4983 -2593.4983 -12.203101 -50.885913 -5.5587917 19.835401 -2593.4983 0 1574300 -2593.4983 -2593.4983 -1.2983971 -3.2254978 -0.49861887 -0.17107466 -2593.4983 0 1574400 -2593.4983 -2593.4983 0.37544828 0.2964375 0.59482533 0.23508202 -2593.4983 0 1574500 -2593.4983 -2593.4983 -0.041996126 -0.1421018 0.16729594 -0.15118252 -2593.4983 0 1574536 -2593.4983 -2593.4983 -0.10864628 -0.22509937 -0.23205271 0.13121325 -2593.4983 0 Loop time of 1.63569 on 1 procs for 627 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 = -2593.39148354 -2593.49831546 -2593.49831546 Force two-norm initial, final = 20.1669 0.000296341 Force max component initial, final = 19.1604 0.000155497 Final line search alpha, max atom move = 1 0.000155497 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 65.17 Neigh | 0.36492 | 0.36492 | 0.36492 | 0.0 | 22.31 Comm | 0.066559 | 0.066559 | 0.066559 | 0.0 | 4.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.05 Other | | 0.1373 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 276 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 : 1574536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574536 -2594.8138 -2594.8138 -10561.479 1419.8462 -535.87229 -32568.411 -2594.8138 0 1574600 -2594.951 -2594.951 -172.46232 -72.567109 -397.49222 -47.327634 -2594.951 0 1574700 -2594.9553 -2594.9553 -140.5797 34.260872 -218.87073 -237.12925 -2594.9553 0 1574800 -2594.9554 -2594.9554 -19.028059 -33.186937 0.58903033 -24.48627 -2594.9554 0 1574900 -2594.9554 -2594.9554 -16.589779 -3.2741631 -21.475478 -25.019695 -2594.9554 0 1575000 -2594.9554 -2594.9554 1.582595 2.2337773 2.0631121 0.4508955 -2594.9554 0 1575100 -2594.9554 -2594.9554 -0.21012472 -0.025309983 0.037251099 -0.64231527 -2594.9554 0 1575200 -2594.9554 -2594.9554 -0.26034128 -0.65956786 -0.30521623 0.18376025 -2594.9554 0 1575287 -2594.9554 -2594.9554 -0.054789882 -0.014576912 0.11750373 -0.26729646 -2594.9554 0 Loop time of 1.65586 on 1 procs for 751 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 = -2594.81375071 -2594.95538888 -2594.95538888 Force two-norm initial, final = 22.9739 0.00019851 Force max component initial, final = 21.8229 0.000179108 Final line search alpha, max atom move = 1 0.000179108 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1571 | 1.1571 | 1.1571 | 0.0 | 69.88 Neigh | 0.26227 | 0.26227 | 0.26227 | 0.0 | 15.84 Comm | 0.068682 | 0.068682 | 0.068682 | 0.0 | 4.15 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.06 Other | | 0.1666 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 184 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 : 1575287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575287 -2596.4437 -2596.4437 -11950.37 998.54364 -512.42478 -36337.228 -2596.4437 0 1575300 -2596.586 -2596.586 -1435.3294 614.69606 -920.10676 -4000.5775 -2596.586 0 1575400 -2596.6194 -2596.6194 355.90993 599.44319 -635.56563 1103.8522 -2596.6194 0 1575500 -2596.6214 -2596.6214 -45.615896 89.114837 -14.913139 -211.04939 -2596.6214 0 1575600 -2596.6214 -2596.6214 -12.301873 -14.649521 -14.860059 -7.3960378 -2596.6214 0 1575700 -2596.6214 -2596.6214 -8.7734519 -10.586493 -6.3550263 -9.3788363 -2596.6214 0 1575800 -2596.6214 -2596.6214 -0.87325597 1.4131725 -3.2287007 -0.80423978 -2596.6214 0 1575900 -2596.6214 -2596.6214 0.17846218 0.57198222 -0.0064884256 -0.030107257 -2596.6214 0 1576000 -2596.6214 -2596.6214 -0.098026497 -0.11463309 -0.10292125 -0.076525149 -2596.6214 0 1576100 -2596.6214 -2596.6214 -0.00016771519 -0.001063687 0.00066018595 -9.9644507e-05 -2596.6214 0 1576200 -2596.6214 -2596.6214 3.1611352e-07 5.5187726e-07 2.5636911e-06 -2.1672278e-06 -2596.6214 0 1576277 -2596.6214 -2596.6214 -4.0831785e-08 -1.1847831e-08 -1.1401893e-07 3.3714121e-09 -2596.6214 0 Loop time of 2.04296 on 1 procs for 990 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.44372778 -2596.62143841 -2596.62143841 Force two-norm initial, final = 25.6103 1.02599e-10 Force max component initial, final = 24.3362 7.63249e-11 Final line search alpha, max atom move = 1 7.63249e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4893 | 1.4893 | 1.4893 | 0.0 | 72.90 Neigh | 0.25649 | 0.25649 | 0.25649 | 0.0 | 12.55 Comm | 0.083778 | 0.083778 | 0.083778 | 0.0 | 4.10 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.07 Other | | 0.2117 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 198 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 : 1576277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576277 -2598.2546 -2598.2546 -12700.237 450.20299 -143.90031 -38407.012 -2598.2546 0 1576300 -2598.4345 -2598.4345 -2303.4335 -1127.7163 -2324.6652 -3457.9191 -2598.4345 0 1576400 -2598.4589 -2598.4589 -4.5487709 -1377.4808 19.07317 1344.7613 -2598.4589 0 1576500 -2598.4599 -2598.4599 28.996217 72.39227 30.194627 -15.598246 -2598.4599 0 1576600 -2598.4599 -2598.4599 15.34922 18.307944 12.017374 15.722343 -2598.4599 0 1576700 -2598.4599 -2598.4599 4.8761646 2.2591496 12.128919 0.24042556 -2598.4599 0 1576800 -2598.4599 -2598.4599 -1.2733469 -0.28426284 -3.1058124 -0.42996546 -2598.4599 0 1576900 -2598.4599 -2598.4599 -1.9562158 -5.4931431 -2.8902477 2.5147434 -2598.4599 0 1577000 -2598.4599 -2598.4599 -0.045707077 0.29662224 -0.16099295 -0.27275053 -2598.4599 0 1577100 -2598.4599 -2598.4599 -0.076991651 -0.08653024 -0.040973929 -0.10347078 -2598.4599 0 1577200 -2598.4599 -2598.4599 0.0093860698 0.00679113 0.022014727 -0.00064764757 -2598.4599 0 1577300 -2598.4599 -2598.4599 -0.00022945286 0.00033857215 -0.0015985531 0.00057162239 -2598.4599 0 1577400 -2598.4599 -2598.4599 8.9351641e-06 8.1198403e-06 4.4724463e-06 1.4213206e-05 -2598.4599 0 1577425 -2598.4599 -2598.4599 8.0478149e-08 1.3103056e-07 -1.2144065e-07 2.3184453e-07 -2598.4599 0 Loop time of 2.42606 on 1 procs for 1148 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 = -2598.25459206 -2598.45988168 -2598.45988168 Force two-norm initial, final = 27.104 5.13443e-10 Force max component initial, final = 25.7082 1.55196e-10 Final line search alpha, max atom move = 1 1.55196e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.812 | 1.812 | 1.812 | 0.0 | 74.69 Neigh | 0.25797 | 0.25797 | 0.25797 | 0.0 | 10.63 Comm | 0.095296 | 0.095296 | 0.095296 | 0.0 | 3.93 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.06 Other | | 0.259 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 197 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 : 1577425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577425 -2600.1724 -2600.1724 -13116.437 -692.6821 341.09548 -38997.726 -2600.1724 0 1577500 -2600.3842 -2600.3842 348.20623 398.33096 604.22712 42.060626 -2600.3842 0 1577600 -2600.3894 -2600.3894 98.243375 184.02511 88.658614 22.046397 -2600.3894 0 1577700 -2600.3895 -2600.3895 -18.56173 -32.283493 4.5020003 -27.903698 -2600.3895 0 1577800 -2600.3895 -2600.3895 -9.2178953 15.217685 -8.459411 -34.411959 -2600.3895 0 1577900 -2600.3895 -2600.3895 2.7361857 6.7703539 4.2984605 -2.8602571 -2600.3895 0 1578000 -2600.3895 -2600.3895 0.12851373 0.055062434 0.75603818 -0.42555942 -2600.3895 0 1578100 -2600.3895 -2600.3895 -0.030056338 0.069395955 -0.22946665 0.069901685 -2600.3895 0 1578200 -2600.3895 -2600.3895 -0.0076132384 0.00018905234 -0.0088965071 -0.01413226 -2600.3895 0 1578300 -2600.3895 -2600.3895 -0.00025547232 -0.00040200436 -0.00033410021 -3.0312392e-05 -2600.3895 0 1578400 -2600.3895 -2600.3895 -0.00051326261 -0.0006862588 -0.00047525064 -0.0003782784 -2600.3895 0 1578500 -2600.3895 -2600.3895 1.234232e-07 -1.1658699e-06 1.6740079e-06 -1.3786845e-07 -2600.3895 0 1578600 -2600.3895 -2600.3895 1.8136952e-07 1.5494452e-06 1.4013424e-06 -2.406679e-06 -2600.3895 0 1578628 -2600.3895 -2600.3895 2.7667441e-07 -4.1550449e-07 1.0200879e-06 2.2543986e-07 -2600.3895 0 Loop time of 2.46357 on 1 procs for 1203 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.17242183 -2600.3894904 -2600.3894904 Force two-norm initial, final = 27.5615 8.38453e-10 Force max component initial, final = 26.0889 6.8207e-10 Final line search alpha, max atom move = 1 6.8207e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8242 | 1.8242 | 1.8242 | 0.0 | 74.05 Neigh | 0.27443 | 0.27443 | 0.27443 | 0.0 | 11.14 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 4.06 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.06 Other | | 0.263 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 213 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 : 1578628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578628 -2602.0679 -2602.0679 -12831.018 -2229.1887 984.89678 -37248.762 -2602.0679 0 1578700 -2602.2625 -2602.2625 -1592.614 -1653.5107 12.827666 -3137.1591 -2602.2625 0 1578800 -2602.2679 -2602.2679 66.830298 204.89435 -58.982398 54.578945 -2602.2679 0 1578900 -2602.2679 -2602.2679 1.2056945 16.552964 3.6127455 -16.548626 -2602.2679 0 1579000 -2602.268 -2602.268 -4.0796325 0.22850701 -12.133445 -0.33395997 -2602.268 0 1579100 -2602.268 -2602.268 -1.2738755 0.28120415 -0.65925622 -3.4435743 -2602.268 0 1579169 -2602.268 -2602.268 1.8431596 3.2785761 0.07353922 2.1773635 -2602.268 0 Loop time of 1.34379 on 1 procs for 541 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 = -2602.06794353 -2602.26796165 -2602.26796165 Force two-norm initial, final = 26.3925 0.00302663 Force max component initial, final = 24.9048 0.00219069 Final line search alpha, max atom move = 1 0.00219069 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85815 | 0.85815 | 0.85815 | 0.0 | 63.86 Neigh | 0.30985 | 0.30985 | 0.30985 | 0.0 | 23.06 Comm | 0.05596 | 0.05596 | 0.05596 | 0.0 | 4.16 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.119 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 219 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 : 1579169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579169 -2603.74 -2603.74 -11215.953 -3946.0026 2210.3743 -31912.232 -2603.74 0 1579200 -2603.8733 -2603.8733 3848.7116 872.93168 5827.5975 4845.6056 -2603.8733 0 1579300 -2603.8853 -2603.8853 -534.48428 -303.68079 -798.90393 -500.8681 -2603.8853 0 1579400 -2603.8854 -2603.8854 -12.68364 -21.602864 55.70858 -72.156638 -2603.8854 0 1579500 -2603.8854 -2603.8854 -14.240757 5.4664886 13.514277 -61.703037 -2603.8854 0 1579600 -2603.8854 -2603.8854 1.1128535 -6.7126292 10.080512 -0.029322442 -2603.8854 0 1579700 -2603.8854 -2603.8854 0.052469638 0.15725262 0.58776483 -0.58760853 -2603.8854 0 1579800 -2603.8854 -2603.8854 0.017958052 -0.05117246 0.02808299 0.076963625 -2603.8854 0 1579900 -2603.8854 -2603.8854 -0.0030477241 0.025312329 5.1220861e-05 -0.034506722 -2603.8854 0 1579944 -2603.8854 -2603.8854 -0.0017842154 0.010840925 -0.0061592292 -0.010034342 -2603.8854 0 Loop time of 1.66413 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.73995775 -2603.88541745 -2603.88541745 Force two-norm initial, final = 22.7811 1.08112e-05 Force max component initial, final = 21.3255 7.24091e-06 Final line search alpha, max atom move = 1 7.24091e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 68.98 Neigh | 0.28027 | 0.28027 | 0.28027 | 0.0 | 16.84 Comm | 0.070635 | 0.070635 | 0.070635 | 0.0 | 4.24 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.1641 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 222 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 : 1579944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579944 -2604.9295 -2604.9295 -7818.4235 -5516.0903 3883.1456 -21822.326 -2604.9295 0 1580000 -2604.9943 -2604.9943 -546.54237 212.43652 -1434.3277 -417.73597 -2604.9943 0 1580100 -2604.9975 -2604.9975 78.781425 -11.397737 115.41502 132.32699 -2604.9975 0 1580200 -2604.9976 -2604.9976 2.8318604 5.6079059 -3.4714625 6.3591379 -2604.9976 0 1580300 -2604.9976 -2604.9976 1.0505707 1.8670061 1.3169708 -0.032264821 -2604.9976 0 1580400 -2604.9976 -2604.9976 -2.8457332 -6.5182211 -5.982764 3.9637856 -2604.9976 0 1580500 -2604.9976 -2604.9976 0.16288575 -0.082716707 0.5141482 0.057225749 -2604.9976 0 1580600 -2604.9976 -2604.9976 0.19650062 0.21181896 0.28267861 0.095004273 -2604.9976 0 1580700 -2604.9976 -2604.9976 -0.066810322 -0.031608432 0.07984199 -0.24866452 -2604.9976 0 1580800 -2604.9976 -2604.9976 0.0056149883 0.0068786904 0.0059253187 0.0040409557 -2604.9976 0 1580900 -2604.9976 -2604.9976 1.0867447e-06 -3.7557801e-05 3.8396236e-05 2.4217995e-06 -2604.9976 0 1581000 -2604.9976 -2604.9976 -9.684673e-08 1.0418746e-07 -6.1690014e-08 -3.3303763e-07 -2604.9976 0 1581083 -2604.9976 -2604.9976 7.4248618e-09 -6.1273914e-08 -7.7820019e-09 9.1330501e-08 -2604.9976 0 Loop time of 2.29599 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.92945085 -2604.99755514 -2604.99755514 Force two-norm initial, final = 16.1157 1.26577e-10 Force max component initial, final = 14.5765 6.10099e-11 Final line search alpha, max atom move = 1 6.10099e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7398 | 1.7398 | 1.7398 | 0.0 | 75.78 Neigh | 0.21433 | 0.21433 | 0.21433 | 0.0 | 9.33 Comm | 0.092389 | 0.092389 | 0.092389 | 0.0 | 4.02 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.06 Other | | 0.2477 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 159 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 : 1581083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581083 -2605.4262 -2605.4262 -3358.6149 -7069.1907 5784.5808 -8791.235 -2605.4262 0 1581100 -2605.4359 -2605.4359 -344.39186 -263.33729 -1148.5028 378.66458 -2605.4359 0 1581200 -2605.4372 -2605.4372 -30.151081 -82.32748 -10.797919 2.6721552 -2605.4372 0 1581300 -2605.4372 -2605.4372 -14.197384 -26.981032 -19.514096 3.9029752 -2605.4372 0 1581400 -2605.4372 -2605.4372 -4.0471559 -3.6286776 -1.4563399 -7.0564503 -2605.4372 0 1581500 -2605.4372 -2605.4372 0.38022644 1.1729233 -0.30383967 0.27159566 -2605.4372 0 1581600 -2605.4372 -2605.4372 0.057579941 -0.0016095697 0.11253749 0.061811903 -2605.4372 0 1581642 -2605.4372 -2605.4372 0.049313377 -0.013550677 0.10928851 0.052202295 -2605.4372 0 Loop time of 1.15943 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.42618819 -2605.43723098 -2605.43723098 Force two-norm initial, final = 8.71866 8.31295e-05 Force max component initial, final = 5.87056 7.29604e-05 Final line search alpha, max atom move = 1 7.29604e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7936 | 0.7936 | 0.7936 | 0.0 | 68.45 Neigh | 0.20448 | 0.20448 | 0.20448 | 0.0 | 17.64 Comm | 0.049107 | 0.049107 | 0.049107 | 0.0 | 4.24 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.1114 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 157 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 : 1581642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581642 -2605.2038 -2605.2038 1417.9092 -7734.74 7253.5069 4734.9607 -2605.2038 0 1581700 -2605.208 -2605.208 364.78173 368.45888 567.80171 158.08461 -2605.208 0 1581800 -2605.2081 -2605.2081 -11.582665 -1.2983688 -28.799922 -4.649703 -2605.2081 0 1581900 -2605.2081 -2605.2081 -1.991421 -1.9154483 -6.8068317 2.7480169 -2605.2081 0 1582000 -2605.2081 -2605.2081 -0.034470594 0.18273478 -0.096306443 -0.18984012 -2605.2081 0 1582100 -2605.2081 -2605.2081 -0.0018572405 0.035382486 -0.012861903 -0.028092304 -2605.2081 0 1582142 -2605.2081 -2605.2081 -5.7800348e-05 -0.00062636093 0.00036248434 9.0475537e-05 -2605.2081 0 Loop time of 0.996716 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 = -2605.20384795 -2605.20812775 -2605.20812775 Force two-norm initial, final = 7.84799 1.12635e-06 Force max component initial, final = 5.16447 4.18326e-07 Final line search alpha, max atom move = 1 4.18326e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70749 | 0.70749 | 0.70749 | 0.0 | 70.98 Neigh | 0.14783 | 0.14783 | 0.14783 | 0.0 | 14.83 Comm | 0.041756 | 0.041756 | 0.041756 | 0.0 | 4.19 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.09893 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 116 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 : 1582142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582142 -2604.4418 -2604.4418 5458.364 -7370.4745 7977.4003 15768.166 -2604.4418 0 1582200 -2604.474 -2604.474 -146.86421 1144.4106 -2382.7138 797.71062 -2604.474 0 1582300 -2604.475 -2604.475 -41.147457 -26.126932 -71.705475 -25.609965 -2604.475 0 1582400 -2604.475 -2604.475 61.943509 -16.405528 117.48372 84.752332 -2604.475 0 1582500 -2604.475 -2604.475 8.8241498 -8.2330311 12.482689 22.222791 -2604.475 0 1582600 -2604.475 -2604.475 -0.3572247 -0.49451093 0.55723067 -1.1343938 -2604.475 0 1582699 -2604.475 -2604.475 -0.25947851 -0.33416461 -0.37683663 -0.067434279 -2604.475 0 Loop time of 1.12941 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.44182308 -2604.47500829 -2604.47500829 Force two-norm initial, final = 13.3529 0.000382582 Force max component initial, final = 10.5289 0.000251632 Final line search alpha, max atom move = 1 0.000251632 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80335 | 0.80335 | 0.80335 | 0.0 | 71.13 Neigh | 0.16479 | 0.16479 | 0.16479 | 0.0 | 14.59 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 4.16 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.1135 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 136 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 : 1582699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582699 -2605.3542 -2605.3542 -6599.0419 -1281.8985 -281.30006 -18233.927 -2605.3542 0 1582700 -2605.3563 -2605.3563 3129.242 4146.3119 4547.3199 694.09406 -2605.3563 0 1582800 -2605.401 -2605.401 217.85015 62.295335 10.592458 580.66267 -2605.401 0 1582900 -2605.4011 -2605.4011 42.060412 51.919145 -21.175567 95.437658 -2605.4011 0 1583000 -2605.4011 -2605.4011 -5.6302116 -16.543022 4.0249556 -4.3725686 -2605.4011 0 1583070 -2605.4011 -2605.4011 -1.7907341 -1.6491433 -1.3018923 -2.4211668 -2605.4011 0 Loop time of 0.883126 on 1 procs for 371 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.35421341 -2605.40113709 -2605.40113709 Force two-norm initial, final = 12.9626 0.00247501 Force max component initial, final = 12.1776 0.00161708 Final line search alpha, max atom move = 1 0.00161708 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51933 | 0.51933 | 0.51933 | 0.0 | 58.81 Neigh | 0.25209 | 0.25209 | 0.25209 | 0.0 | 28.55 Comm | 0.039698 | 0.039698 | 0.039698 | 0.0 | 4.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.05 Other | | 0.07142 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1583070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583070 -2604.4519 -2604.4519 6895.2524 -7561.3426 8755.9589 19491.141 -2604.4519 0 1583100 -2604.4965 -2604.4965 847.72652 2466.7252 2268.7033 -2192.249 -2604.4965 0 1583200 -2604.5008 -2604.5008 -61.741218 -42.331901 -68.887994 -74.003758 -2604.5008 0 1583300 -2604.501 -2604.501 8.8436415 9.976004 11.260229 5.2946918 -2604.501 0 1583400 -2604.501 -2604.501 -5.9447015 -0.90082924 -12.550634 -4.3826414 -2604.501 0 1583500 -2604.501 -2604.501 1.6400935 1.7229962 1.9981995 1.1990848 -2604.501 0 1583600 -2604.501 -2604.501 -0.00027434271 0.0019415452 0.1511444 -0.15390897 -2604.501 0 1583700 -2604.501 -2604.501 -0.0099409762 -0.011921217 -0.018342496 0.0004407837 -2604.501 0 1583800 -2604.501 -2604.501 -6.6647206e-05 -1.1111559e-05 -1.6616502e-05 -0.00017221356 -2604.501 0 1583900 -2604.501 -2604.501 -5.6338953e-08 -1.6502166e-07 -7.7256728e-08 7.3261532e-08 -2604.501 0 Loop time of 1.58216 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 = -2604.4519404 -2604.5010141 -2604.5010141 Force two-norm initial, final = 15.854 1.75383e-10 Force max component initial, final = 13.0141 1.10232e-10 Final line search alpha, max atom move = 1 1.10232e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.181 | 1.181 | 1.181 | 0.0 | 74.65 Neigh | 0.17186 | 0.17186 | 0.17186 | 0.0 | 10.86 Comm | 0.064448 | 0.064448 | 0.064448 | 0.0 | 4.07 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Other | | 0.1636 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 146 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 : 1583900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583900 -2603.4095 -2603.4095 8258.9616 -6471.3497 8208.1574 23040.077 -2603.4095 0 1584000 -2603.4735 -2603.4735 -81.15651 -93.744517 24.878304 -174.60332 -2603.4735 0 1584100 -2603.4736 -2603.4736 -4.4207934 29.217133 -47.741017 5.2615035 -2603.4736 0 1584200 -2603.4736 -2603.4736 -2.6823403 -8.7216518 -1.451658 2.1262888 -2603.4736 0 1584300 -2603.4736 -2603.4736 0.59883641 0.64901987 0.68400106 0.46348831 -2603.4736 0 1584400 -2603.4736 -2603.4736 0.069999226 0.32984976 0.18831295 -0.30816503 -2603.4736 0 1584475 -2603.4736 -2603.4736 -0.16759798 -0.072004716 -0.34964586 -0.081143359 -2603.4736 0 Loop time of 1.17837 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.40947299 -2603.47360818 -2603.47360818 Force two-norm initial, final = 17.752 0.000249639 Force max component initial, final = 15.3872 0.000233549 Final line search alpha, max atom move = 1 0.000233549 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79703 | 0.79703 | 0.79703 | 0.0 | 67.64 Neigh | 0.22081 | 0.22081 | 0.22081 | 0.0 | 18.74 Comm | 0.050567 | 0.050567 | 0.050567 | 0.0 | 4.29 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.06 Other | | 0.1091 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 184 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 : 1584475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584475 -2602.4135 -2602.4135 8114.1082 -5388.7826 7074.0629 22657.044 -2602.4135 0 1584500 -2602.4682 -2602.4682 -307.84726 -2827.8749 58.307864 1846.0253 -2602.4682 0 1584600 -2602.4742 -2602.4742 -477.7984 -232.73811 -417.13646 -783.52063 -2602.4742 0 1584700 -2602.4744 -2602.4744 7.3177779 12.979731 1.8249757 7.1486267 -2602.4744 0 1584800 -2602.4744 -2602.4744 9.501024 4.5431955 29.551974 -5.5920977 -2602.4744 0 1584900 -2602.4744 -2602.4744 0.36496947 0.24341307 1.1941096 -0.34261423 -2602.4744 0 1585000 -2602.4744 -2602.4744 0.01578556 0.012293311 0.018516288 0.016547082 -2602.4744 0 1585100 -2602.4744 -2602.4744 0.00041872504 0.00018090235 0.00048304716 0.00059222561 -2602.4744 0 1585149 -2602.4744 -2602.4744 0.00010175946 9.0748459e-05 0.00011884441 9.5685503e-05 -2602.4744 0 Loop time of 1.48059 on 1 procs for 674 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 = -2602.41349817 -2602.47439396 -2602.47439396 Force two-norm initial, final = 17.1021 1.519e-07 Force max component initial, final = 15.1355 7.94076e-08 Final line search alpha, max atom move = 1 7.94076e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 68.41 Neigh | 0.24337 | 0.24337 | 0.24337 | 0.0 | 16.44 Comm | 0.061354 | 0.061354 | 0.061354 | 0.0 | 4.14 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1619 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 208 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 : 1585149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585149 -2601.5528 -2601.5528 6986.9374 -4384.7795 5700.8492 19644.743 -2601.5528 0 1585200 -2601.5978 -2601.5978 -543.34103 -336.00947 -1435.5224 141.50883 -2601.5978 0 1585300 -2601.5992 -2601.5992 -34.45591 -10.111665 -83.99478 -9.2612849 -2601.5992 0 1585400 -2601.5993 -2601.5993 9.6140087 25.40199 8.8986263 -5.45859 -2601.5993 0 1585500 -2601.5993 -2601.5993 0.50948172 0.9639348 0.44010882 0.12440155 -2601.5993 0 1585600 -2601.5993 -2601.5993 -0.064136847 -0.012049953 0.0021870445 -0.18254763 -2601.5993 0 1585700 -2601.5993 -2601.5993 -0.0056706834 0.0074985434 -0.0085475885 -0.015963005 -2601.5993 0 1585800 -2601.5993 -2601.5993 -0.00023002358 -0.0002172017 0.00016220599 -0.00063507503 -2601.5993 0 1585900 -2601.5993 -2601.5993 -3.0293043e-05 -4.8772865e-05 -3.1514639e-05 -1.0591626e-05 -2601.5993 0 1585992 -2601.5993 -2601.5993 5.5502792e-08 1.6790134e-07 4.7787831e-08 -4.9180793e-08 -2601.5993 0 Loop time of 1.60793 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.55276377 -2601.59925311 -2601.59925311 Force two-norm initial, final = 14.7226 1.42797e-10 Force max component initial, final = 13.1268 1.1223e-10 Final line search alpha, max atom move = 1 1.1223e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 73.84 Neigh | 0.1883 | 0.1883 | 0.1883 | 0.0 | 11.71 Comm | 0.066138 | 0.066138 | 0.066138 | 0.0 | 4.11 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Other | | 0.1649 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 153 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 : 1585992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585992 -2600.8739 -2600.8739 5771.8066 -2989.7802 4462.0869 15843.113 -2600.8739 0 1586000 -2600.8951 -2600.8951 2748.8125 9503.5782 21.040893 -1278.1817 -2600.8951 0 1586100 -2600.9036 -2600.9036 50.181913 136.30602 -46.299272 60.53899 -2600.9036 0 1586200 -2600.9037 -2600.9037 3.4051796 4.6098834 5.2498044 0.35585097 -2600.9037 0 1586300 -2600.9037 -2600.9037 1.5759697 -1.2993611 -0.28138351 6.3086536 -2600.9037 0 1586400 -2600.9037 -2600.9037 -1.9439687 -1.3342293 -0.80468532 -3.6929915 -2600.9037 0 1586500 -2600.9037 -2600.9037 0.15410568 0.12353758 0.42355599 -0.084776528 -2600.9037 0 1586600 -2600.9037 -2600.9037 -0.0010855279 0.000693654 -0.0039369263 -1.3311396e-05 -2600.9037 0 1586700 -2600.9037 -2600.9037 -1.0593131e-05 -0.00015700018 -2.558701e-05 0.0001508078 -2600.9037 0 1586800 -2600.9037 -2600.9037 -3.6418646e-08 4.6042814e-08 -1.1542299e-07 -3.9875758e-08 -2600.9037 0 1586808 -2600.9037 -2600.9037 -6.7477903e-08 -8.5988791e-08 -6.9800761e-08 -4.6644158e-08 -2600.9037 0 Loop time of 1.64018 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.87386436 -2600.90371857 -2600.90371857 Force two-norm initial, final = 11.7651 1.2417e-10 Force max component initial, final = 10.5891 5.74871e-11 Final line search alpha, max atom move = 1 5.74871e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 71.17 Neigh | 0.23986 | 0.23986 | 0.23986 | 0.0 | 14.62 Comm | 0.068213 | 0.068213 | 0.068213 | 0.0 | 4.16 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.06 Other | | 0.1635 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 190 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 : 1586808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586808 -2600.4013 -2600.4013 3846.5356 -2282.1853 2889.3686 10932.424 -2600.4013 0 1586900 -2600.4158 -2600.4158 247.49899 174.03626 -76.182427 644.64312 -2600.4158 0 1587000 -2600.4159 -2600.4159 -4.5361162 -5.3292429 -5.3930545 -2.8860513 -2600.4159 0 1587100 -2600.4159 -2600.4159 3.0736367 -0.95846726 8.1859446 1.9934327 -2600.4159 0 1587200 -2600.4159 -2600.4159 -0.19602004 -0.22963057 -0.23135251 -0.12707704 -2600.4159 0 1587300 -2600.4159 -2600.4159 0.00066497818 0.0014276425 0.00054762865 1.9663421e-05 -2600.4159 0 1587341 -2600.4159 -2600.4159 -0.00072437926 -0.00084083401 -0.00038841114 -0.00094389263 -2600.4159 0 Loop time of 1.03029 on 1 procs for 533 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 = -2600.40130912 -2600.41588167 -2600.41588167 Force two-norm initial, final = 8.12001 1.19739e-06 Force max component initial, final = 7.30842 6.3099e-07 Final line search alpha, max atom move = 1 6.3099e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7396 | 0.7396 | 0.7396 | 0.0 | 71.79 Neigh | 0.14629 | 0.14629 | 0.14629 | 0.0 | 14.20 Comm | 0.04265 | 0.04265 | 0.04265 | 0.0 | 4.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.06 Other | | 0.101 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587341 -2600.1453 -2600.1453 1984.36 -1251.6952 1380.6756 5824.0996 -2600.1453 0 1587400 -2600.1495 -2600.1495 -30.898087 -18.910759 -41.185262 -32.598239 -2600.1495 0 1587500 -2600.1496 -2600.1496 33.871648 48.151568 49.55694 3.9064363 -2600.1496 0 1587600 -2600.1496 -2600.1496 -1.9493256 -4.7521809 -3.2937958 2.1979999 -2600.1496 0 1587700 -2600.1496 -2600.1496 0.0083054025 0.40102949 -0.56904857 0.19293528 -2600.1496 0 1587723 -2600.1496 -2600.1496 0.33667523 -0.44621908 0.30426469 1.1519801 -2600.1496 0 Loop time of 0.813196 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.14531177 -2600.14962976 -2600.14962976 Force two-norm initial, final = 4.31478 0.000919514 Force max component initial, final = 3.89401 0.000770208 Final line search alpha, max atom move = 1 0.000770208 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5336 | 0.5336 | 0.5336 | 0.0 | 65.62 Neigh | 0.16927 | 0.16927 | 0.16927 | 0.0 | 20.82 Comm | 0.035634 | 0.035634 | 0.035634 | 0.0 | 4.38 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.06 Other | | 0.07412 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 144 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 : 1587723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587723 -2600.1091 -2600.1091 331.82704 -183.75323 244.25278 934.98157 -2600.1091 0 1587800 -2600.1092 -2600.1092 -17.111661 -21.996749 -0.37851273 -28.959721 -2600.1092 0 1587900 -2600.1092 -2600.1092 -2.4700707 6.3990962 -8.3349141 -5.4743941 -2600.1092 0 1588000 -2600.1092 -2600.1092 0.098062364 -0.24806161 0.4081523 0.1340964 -2600.1092 0 1588064 -2600.1092 -2600.1092 0.049799766 -0.024279636 -0.10487502 0.27855395 -2600.1092 0 Loop time of 0.64429 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.10912844 -2600.10924085 -2600.10924085 Force two-norm initial, final = 0.693812 0.000227365 Force max component initial, final = 0.625177 0.000186255 Final line search alpha, max atom move = 1 0.000186255 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49359 | 0.49359 | 0.49359 | 0.0 | 76.61 Neigh | 0.057284 | 0.057284 | 0.057284 | 0.0 | 8.89 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 3.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.06 Other | | 0.06744 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588064 -2600.2936 -2600.2936 -1350.3937 730.92326 -820.61567 -3961.4888 -2600.2936 0 1588100 -2600.2955 -2600.2955 -293.60638 -312.73023 -289.04718 -279.04172 -2600.2955 0 1588200 -2600.2956 -2600.2956 3.1758675 -9.2584648 25.256679 -6.4706114 -2600.2956 0 1588300 -2600.2956 -2600.2956 -6.4317123 -6.0270611 -6.00313 -7.2649459 -2600.2956 0 1588400 -2600.2956 -2600.2956 0.02860031 0.093931863 -0.2070916 0.19896067 -2600.2956 0 1588500 -2600.2956 -2600.2956 -0.039217101 0.027336845 -0.11292053 -0.032067621 -2600.2956 0 1588600 -2600.2956 -2600.2956 -0.012070803 -0.0012579357 -0.033874255 -0.0010802187 -2600.2956 0 1588700 -2600.2956 -2600.2956 -0.025730193 -0.045539342 -0.016525747 -0.01512549 -2600.2956 0 1588704 -2600.2956 -2600.2956 -0.010993309 -0.00066890163 -0.033432472 0.0011214468 -2600.2956 0 Loop time of 1.39033 on 1 procs for 640 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 = -2600.29363098 -2600.29562393 -2600.29562393 Force two-norm initial, final = 2.89712 2.31884e-05 Force max component initial, final = 2.64889 2.23538e-05 Final line search alpha, max atom move = 1 2.23538e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 77.65 Neigh | 0.10992 | 0.10992 | 0.10992 | 0.0 | 7.91 Comm | 0.048672 | 0.048672 | 0.048672 | 0.0 | 3.50 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.06 Other | | 0.1512 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588704 -2600.6972 -2600.6972 -3022.426 1926.4585 -2290.1564 -8703.58 -2600.6972 0 1588800 -2600.7068 -2600.7068 41.329457 -74.930512 90.056011 108.86287 -2600.7068 0 1588900 -2600.7069 -2600.7069 4.9705129 -1.7582484 5.3748564 11.294931 -2600.7069 0 1589000 -2600.7069 -2600.7069 -1.1483906 0.38083121 0.26420312 -4.0902062 -2600.7069 0 1589100 -2600.7069 -2600.7069 -0.39197855 -0.28184928 -0.38061705 -0.51346932 -2600.7069 0 1589200 -2600.7069 -2600.7069 -0.00070412218 0.00071755879 0.00030273934 -0.0031326647 -2600.7069 0 1589236 -2600.7069 -2600.7069 0.0013442603 0.0023845325 0.001455358 0.0001928904 -2600.7069 0 Loop time of 1.00208 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.69715877 -2600.70691167 -2600.70691167 Force two-norm initial, final = 6.47179 3.78362e-06 Force max component initial, final = 5.81943 1.59413e-06 Final line search alpha, max atom move = 1 1.59413e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72778 | 0.72778 | 0.72778 | 0.0 | 72.63 Neigh | 0.13588 | 0.13588 | 0.13588 | 0.0 | 13.56 Comm | 0.041179 | 0.041179 | 0.041179 | 0.0 | 4.11 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.06 Other | | 0.0965 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 120 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 : 1589236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589236 -2601.3101 -2601.3101 -4625.0355 2640.8958 -3473.4568 -13042.545 -2601.3101 0 1589300 -2601.3318 -2601.3318 -61.968377 -27.1403 -177.3233 18.55847 -2601.3318 0 1589400 -2601.3325 -2601.3325 17.834582 -8.8035905 41.913391 20.393944 -2601.3325 0 1589500 -2601.3325 -2601.3325 17.062674 -35.279531 39.964496 46.503057 -2601.3325 0 1589600 -2601.3325 -2601.3325 -0.084543253 -0.049270565 -0.32366468 0.11930549 -2601.3325 0 1589700 -2601.3325 -2601.3325 0.1685207 -0.46075739 0.009475416 0.95684409 -2601.3325 0 1589800 -2601.3325 -2601.3325 -0.21540719 -0.55333443 -0.14586616 0.052979032 -2601.3325 0 1589863 -2601.3325 -2601.3325 0.24483365 0.1654198 0.0044917233 0.56458942 -2601.3325 0 Loop time of 1.27386 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.31013438 -2601.33250308 -2601.33250308 Force two-norm initial, final = 9.67652 0.000426117 Force max component initial, final = 8.71957 0.000377463 Final line search alpha, max atom move = 1 0.000377463 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89527 | 0.89527 | 0.89527 | 0.0 | 70.28 Neigh | 0.20035 | 0.20035 | 0.20035 | 0.0 | 15.73 Comm | 0.053756 | 0.053756 | 0.053756 | 0.0 | 4.22 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1235 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 172 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 : 1589863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589863 -2602.1116 -2602.1116 -5947.1991 3583.8905 -4670.6666 -16754.821 -2602.1116 0 1589900 -2602.1465 -2602.1465 -721.45681 -1774.144 -2008.1806 1617.9541 -2602.1465 0 1590000 -2602.1492 -2602.1492 86.890873 150.65259 151.27503 -41.255003 -2602.1492 0 1590100 -2602.1493 -2602.1493 38.395473 31.628871 17.144015 66.413531 -2602.1493 0 1590200 -2602.1493 -2602.1493 -1.514033 -0.25181819 3.8103987 -8.1006794 -2602.1493 0 1590300 -2602.1493 -2602.1493 -0.39664868 9.9212643 -4.5559081 -6.5553023 -2602.1493 0 1590375 -2602.1493 -2602.1493 -0.15495498 -0.33318698 -0.0080353706 -0.12364257 -2602.1493 0 Loop time of 1.12722 on 1 procs for 512 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 = -2602.11155122 -2602.1493261 -2602.1493261 Force two-norm initial, final = 12.4937 0.000332592 Force max component initial, final = 11.1994 0.000222645 Final line search alpha, max atom move = 1 0.000222645 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72837 | 0.72837 | 0.72837 | 0.0 | 64.62 Neigh | 0.24924 | 0.24924 | 0.24924 | 0.0 | 22.11 Comm | 0.049181 | 0.049181 | 0.049181 | 0.0 | 4.36 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.0997 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 210 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 : 1590375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590375 -2603.0638 -2603.0638 -6957.1289 4468.766 -5846.6578 -19493.495 -2603.0638 0 1590400 -2603.1109 -2603.1109 424.47151 1692.2815 1439.5019 -1858.3689 -2603.1109 0 1590500 -2603.1158 -2603.1158 -192.71928 -142.45047 -269.42047 -166.28691 -2603.1158 0 1590600 -2603.1159 -2603.1159 10.722274 -6.2849477 19.473491 18.978279 -2603.1159 0 1590700 -2603.1159 -2603.1159 2.7939779 5.1833957 0.69623982 2.5022981 -2603.1159 0 1590800 -2603.1159 -2603.1159 -1.2853665 -0.83703575 -0.45033076 -2.568733 -2603.1159 0 1590900 -2603.1159 -2603.1159 0.31595372 0.33214663 0.3766156 0.23909893 -2603.1159 0 1591000 -2603.1159 -2603.1159 -0.18099756 -0.077752464 -0.2118484 -0.25339183 -2603.1159 0 1591005 -2603.1159 -2603.1159 0.23611499 0.22378969 0.090198642 0.39435664 -2603.1159 0 Loop time of 1.28667 on 1 procs for 630 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 = -2603.06378977 -2603.11593884 -2603.11593884 Force two-norm initial, final = 14.6529 0.000314069 Force max component initial, final = 13.027 0.00026355 Final line search alpha, max atom move = 1 0.00026355 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87492 | 0.87492 | 0.87492 | 0.0 | 68.00 Neigh | 0.23868 | 0.23868 | 0.23868 | 0.0 | 18.55 Comm | 0.054564 | 0.054564 | 0.054564 | 0.0 | 4.24 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.1176 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 208 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 : 1591005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591005 -2604.094 -2604.094 -7457.7475 5462.5868 -6900.9808 -20934.849 -2604.094 0 1591100 -2604.1536 -2604.1536 -1121.0803 -370.19613 -1708.0606 -1284.9842 -2604.1536 0 1591200 -2604.154 -2604.154 143.23403 156.37457 200.73394 72.593594 -2604.154 0 1591300 -2604.1541 -2604.1541 -8.6292527 -28.256279 9.3811232 -7.0126025 -2604.1541 0 1591400 -2604.1541 -2604.1541 -0.78938452 -0.52477416 -3.4848615 1.6414821 -2604.1541 0 1591459 -2604.1541 -2604.1541 -0.054716142 -0.8640205 0.36415814 0.33571393 -2604.1541 0 Loop time of 0.985143 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.09403323 -2604.15406616 -2604.15406616 Force two-norm initial, final = 15.9348 0.000676266 Force max component initial, final = 13.9866 0.000577009 Final line search alpha, max atom move = 1 0.000577009 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62928 | 0.62928 | 0.62928 | 0.0 | 63.88 Neigh | 0.22663 | 0.22663 | 0.22663 | 0.0 | 23.01 Comm | 0.043199 | 0.043199 | 0.043199 | 0.0 | 4.39 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.05 Other | | 0.08541 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 188 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 : 1591459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591459 -2605.0769 -2605.0769 -6963.5837 6467.0528 -7763.5192 -19594.285 -2605.0769 0 1591500 -2605.1276 -2605.1276 2.9215348 146.95045 925.50198 -1063.6878 -2605.1276 0 1591600 -2605.1302 -2605.1302 -739.67007 -745.5996 -870.60976 -602.80087 -2605.1302 0 1591700 -2605.1303 -2605.1303 11.524942 -2.2109566 29.420602 7.3651818 -2605.1303 0 1591800 -2605.1303 -2605.1303 -2.0198725 0.079458968 -2.5311611 -3.6079154 -2605.1303 0 1591900 -2605.1303 -2605.1303 0.52100321 0.59075436 0.14934952 0.82290576 -2605.1303 0 1592000 -2605.1303 -2605.1303 0.42164584 -0.16623148 -0.56018328 1.9913523 -2605.1303 0 1592100 -2605.1303 -2605.1303 -0.042285117 -0.039137571 -0.032485082 -0.055232699 -2605.1303 0 1592200 -2605.1303 -2605.1303 -0.0016867054 -0.004288758 0.00080683777 -0.0015781961 -2605.1303 0 1592277 -2605.1303 -2605.1303 -1.8706191e-07 -1.21044e-07 3.5717199e-07 -7.9731373e-07 -2605.1303 0 Loop time of 1.62934 on 1 procs for 818 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 = -2605.07685554 -2605.13028107 -2605.13028107 Force two-norm initial, final = 15.4244 6.47645e-10 Force max component initial, final = 13.0873 5.32573e-10 Final line search alpha, max atom move = 1 5.32573e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 72.70 Neigh | 0.21455 | 0.21455 | 0.21455 | 0.0 | 13.17 Comm | 0.066628 | 0.066628 | 0.066628 | 0.0 | 4.09 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.1624 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 178 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 : 1592277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592277 -2605.8196 -2605.8196 -5030.9754 7459.7879 -8204.7776 -14347.936 -2605.8196 0 1592300 -2605.8461 -2605.8461 2916.9791 3194.3756 1521.0366 4035.525 -2605.8461 0 1592400 -2605.8495 -2605.8495 -66.208804 -143.79924 -58.448983 3.621812 -2605.8495 0 1592500 -2605.8496 -2605.8496 14.563965 13.260673 17.742826 12.688395 -2605.8496 0 1592600 -2605.8496 -2605.8496 9.4165912 30.585919 -4.5142822 2.1781373 -2605.8496 0 1592700 -2605.8496 -2605.8496 0.55653168 -0.030060863 -0.55815175 2.2578077 -2605.8496 0 1592759 -2605.8496 -2605.8496 0.14990564 0.10938844 0.10684074 0.23348773 -2605.8496 0 Loop time of 1.0644 on 1 procs for 482 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 = -2605.81960126 -2605.8496005 -2605.8496005 Force two-norm initial, final = 12.5878 0.00018841 Force max component initial, final = 9.58081 0.00015592 Final line search alpha, max atom move = 1 0.00015592 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69564 | 0.69564 | 0.69564 | 0.0 | 65.35 Neigh | 0.22682 | 0.22682 | 0.22682 | 0.0 | 21.31 Comm | 0.045522 | 0.045522 | 0.045522 | 0.0 | 4.28 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.06 Other | | 0.09567 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 182 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 : 1592759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592759 -2606.0769 -2606.0769 -1459.4762 8183.4359 -7986.0312 -4575.8333 -2606.0769 0 1592800 -2606.0811 -2606.0811 -80.123826 18.028327 -204.46412 -53.935689 -2606.0811 0 1592900 -2606.0812 -2606.0812 -19.822099 -38.06749 -11.318152 -10.080656 -2606.0812 0 1593000 -2606.0812 -2606.0812 -9.0183912 -25.666444 0.16603779 -1.554768 -2606.0812 0 1593100 -2606.0812 -2606.0812 -0.50148898 -4.941732 -0.69240726 4.1296723 -2606.0812 0 1593200 -2606.0812 -2606.0812 -0.13234118 -0.029452014 -0.058770891 -0.30880063 -2606.0812 0 1593300 -2606.0812 -2606.0812 0.1364801 0.1260888 0.19358417 0.08976732 -2606.0812 0 1593400 -2606.0812 -2606.0812 -0.022294943 -0.028715953 -0.019376847 -0.01879203 -2606.0812 0 1593500 -2606.0812 -2606.0812 9.9046308e-05 -0.0010888931 0.0007097632 0.00067626884 -2606.0812 0 1593600 -2606.0812 -2606.0812 8.0430541e-05 7.6887487e-05 6.4091613e-05 0.00010031252 -2606.0812 0 1593700 -2606.0812 -2606.0812 -5.6886574e-08 -9.793326e-08 -1.3946084e-07 6.6734381e-08 -2606.0812 0 1593725 -2606.0812 -2606.0812 1.7896321e-07 -1.977338e-07 2.5618495e-07 4.7843847e-07 -2606.0812 0 Loop time of 1.80053 on 1 procs for 966 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 = -2606.07689272 -2606.08122305 -2606.08122305 Force two-norm initial, final = 8.30586 4.45366e-10 Force max component initial, final = 5.46349 3.19427e-10 Final line search alpha, max atom move = 1 3.19427e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 78.63 Neigh | 0.12102 | 0.12102 | 0.12102 | 0.0 | 6.72 Comm | 0.069801 | 0.069801 | 0.069801 | 0.0 | 3.88 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.07 Other | | 0.1926 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593725 -2605.6349 -2605.6349 3480.6223 8383.494 -7084.0993 9142.4723 -2605.6349 0 1593800 -2605.646 -2605.646 -57.646143 -33.191464 -13.66504 -126.08192 -2605.646 0 1593900 -2605.6461 -2605.6461 -11.105649 -12.278121 -5.5607855 -15.478039 -2605.6461 0 1594000 -2605.6461 -2605.6461 -2.9064961 10.308038 -8.1889532 -10.838573 -2605.6461 0 1594100 -2605.6461 -2605.6461 -0.31460362 -0.38697496 -0.17311869 -0.38371722 -2605.6461 0 1594200 -2605.6461 -2605.6461 -0.001260803 -0.0053415341 -0.0044578273 0.0060169525 -2605.6461 0 1594283 -2605.6461 -2605.6461 0.0011899424 0.0012745831 0.0013662821 0.00092896192 -2605.6461 0 Loop time of 1.07787 on 1 procs for 558 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 = -2605.63489332 -2605.64612451 -2605.64612451 Force two-norm initial, final = 9.77322 1.39538e-06 Force max component initial, final = 6.10347 9.12392e-07 Final line search alpha, max atom move = 1 9.12392e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80486 | 0.80486 | 0.80486 | 0.0 | 74.67 Neigh | 0.1179 | 0.1179 | 0.1179 | 0.0 | 10.94 Comm | 0.043605 | 0.043605 | 0.043605 | 0.0 | 4.05 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.1107 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594283 -2604.4477 -2604.4477 8844.7674 7642.8251 -5530.8172 24422.294 -2604.4477 0 1594300 -2604.5108 -2604.5108 -955.03796 -1150.9895 -1158.773 -555.35143 -2604.5108 0 1594400 -2604.5216 -2604.5216 -117.30418 -214.80447 28.31585 -165.42391 -2604.5216 0 1594500 -2604.5218 -2604.5218 5.0200957 -11.824204 22.474274 4.4102172 -2604.5218 0 1594600 -2604.5218 -2604.5218 -3.7468275 -11.608149 -2.3307199 2.6983867 -2604.5218 0 1594700 -2604.5218 -2604.5218 4.2519055 11.790069 -3.2775589 4.2432067 -2604.5218 0 1594734 -2604.5218 -2604.5218 0.13740923 0.26843864 0.011074576 0.13271447 -2604.5218 0 Loop time of 0.976279 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.44769316 -2604.52182107 -2604.52182107 Force two-norm initial, final = 18.4424 0.000279126 Force max component initial, final = 16.306 0.000179269 Final line search alpha, max atom move = 1 0.000179269 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61253 | 0.61253 | 0.61253 | 0.0 | 62.74 Neigh | 0.2385 | 0.2385 | 0.2385 | 0.0 | 24.43 Comm | 0.043097 | 0.043097 | 0.043097 | 0.0 | 4.41 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.05 Other | | 0.08152 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 209 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 : 1594734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594734 -2602.6953 -2602.6953 13504.006 6122.8023 -3695.9514 38085.167 -2602.6953 0 1594800 -2602.8601 -2602.8601 756.09783 1682.9467 -1384.3672 1969.714 -2602.8601 0 1594900 -2602.8642 -2602.8642 -152.37919 -38.220476 -117.95133 -300.96575 -2602.8642 0 1595000 -2602.8643 -2602.8643 -15.107851 -10.479122 -9.6365328 -25.207897 -2602.8643 0 1595100 -2602.8643 -2602.8643 -3.8423216 -4.3024974 -3.9273639 -3.2971036 -2602.8643 0 1595200 -2602.8643 -2602.8643 -0.61067748 1.399452 -1.116418 -2.1150665 -2602.8643 0 1595300 -2602.8643 -2602.8643 -0.11456194 -0.077344067 -0.17540069 -0.090941069 -2602.8643 0 1595400 -2602.8643 -2602.8643 -0.55417725 -0.50810241 -0.5686715 -0.58575785 -2602.8643 0 1595500 -2602.8643 -2602.8643 0.075999496 0.073050881 0.034628598 0.12031901 -2602.8643 0 1595600 -2602.8643 -2602.8643 -0.00037813903 -0.00066395353 -0.0011602591 0.00068979551 -2602.8643 0 1595700 -2602.8643 -2602.8643 -7.9332664e-05 5.38637e-05 -4.9562526e-05 -0.00024229916 -2602.8643 0 1595800 -2602.8643 -2602.8643 -3.3465221e-06 -3.8033324e-06 -5.8134418e-06 -4.227923e-07 -2602.8643 0 1595819 -2602.8643 -2602.8643 4.295909e-07 4.0099299e-07 4.6831351e-07 4.194662e-07 -2602.8643 0 Loop time of 2.0735 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.69534357 -2602.86432555 -2602.86432555 Force two-norm initial, final = 27.4288 5.45183e-10 Force max component initial, final = 25.4355 3.12921e-10 Final line search alpha, max atom move = 1 3.12921e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5292 | 1.5292 | 1.5292 | 0.0 | 73.75 Neigh | 0.25202 | 0.25202 | 0.25202 | 0.0 | 12.15 Comm | 0.084547 | 0.084547 | 0.084547 | 0.0 | 4.08 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.06 Other | | 0.2062 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 218 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 : 1595819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595819 -2600.6746 -2600.6746 16378.988 4017.0488 -2113.33 47233.246 -2600.6746 0 1595900 -2600.9169 -2600.9169 -289.69781 -595.19769 -131.87883 -142.0169 -2600.9169 0 1596000 -2600.9193 -2600.9193 -41.885777 -233.65497 112.26009 -4.2624521 -2600.9193 0 1596100 -2600.9194 -2600.9194 12.824536 29.490044 23.434459 -14.450894 -2600.9194 0 1596200 -2600.9194 -2600.9194 3.5130559 46.998181 -4.6355463 -31.823467 -2600.9194 0 1596300 -2600.9194 -2600.9194 -7.2233659 -1.4188678 -15.265767 -4.9854631 -2600.9194 0 1596400 -2600.9194 -2600.9194 0.1917216 0.24426547 0.61468162 -0.28378229 -2600.9194 0 1596500 -2600.9194 -2600.9194 -0.045402137 0.23272616 -0.65543787 0.28650531 -2600.9194 0 1596600 -2600.9194 -2600.9194 -3.4241259e-05 0.00015968865 -0.00057999923 0.00031758681 -2600.9194 0 1596700 -2600.9194 -2600.9194 -4.8451327e-07 -1.8698374e-05 1.4001328e-05 3.2435063e-06 -2600.9194 0 1596800 -2600.9194 -2600.9194 -9.0332343e-07 -7.4923749e-07 -6.3806141e-07 -1.3226714e-06 -2600.9194 0 1596829 -2600.9194 -2600.9194 -1.3190969e-07 -1.6307493e-07 -2.5078122e-09 -2.3014633e-07 -2600.9194 0 Loop time of 1.80558 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.67461948 -2600.9193692 -2600.9193692 Force two-norm initial, final = 33.5767 2.15524e-10 Force max component initial, final = 31.5588 1.53757e-10 Final line search alpha, max atom move = 1 1.53757e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2922 | 1.2922 | 1.2922 | 0.0 | 71.56 Neigh | 0.2743 | 0.2743 | 0.2743 | 0.0 | 15.19 Comm | 0.07453 | 0.07453 | 0.07453 | 0.0 | 4.13 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.06 Other | | 0.1633 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 232 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 : 1596829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596829 -2598.6332 -2598.6332 17068.093 1741.8291 -969.22141 50431.672 -2598.6332 0 1596900 -2598.9006 -2598.9006 2560.9785 5751.1459 735.85859 1195.9312 -2598.9006 0 1597000 -2598.9055 -2598.9055 -24.282879 -33.318503 4.6327587 -44.162894 -2598.9055 0 1597100 -2598.9056 -2598.9056 1.2431958 89.479544 19.47507 -105.22503 -2598.9056 0 1597200 -2598.9056 -2598.9056 5.5668443 5.2771874 5.8843212 5.5390245 -2598.9056 0 1597300 -2598.9056 -2598.9056 -1.6123686 -0.82333963 -1.6051086 -2.4086575 -2598.9056 0 1597400 -2598.9056 -2598.9056 -0.031333546 -0.20389048 -0.25640013 0.36628996 -2598.9056 0 1597435 -2598.9056 -2598.9056 -0.012152304 -0.031094516 0.031729702 -0.037092097 -2598.9056 0 Loop time of 1.10085 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2598.63317296 -2598.90560949 -2598.90560949 Force two-norm initial, final = 35.7114 7.07927e-05 Force max component initial, final = 33.7139 2.47944e-05 Final line search alpha, max atom move = 1 2.47944e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76377 | 0.76377 | 0.76377 | 0.0 | 69.38 Neigh | 0.19346 | 0.19346 | 0.19346 | 0.0 | 17.57 Comm | 0.046424 | 0.046424 | 0.046424 | 0.0 | 4.22 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.06 Other | | 0.09641 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 182 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 : 1597435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597435 -2596.7186 -2596.7186 16467.783 2.3745765 -287.403 49688.377 -2596.7186 0 1597500 -2596.9747 -2596.9747 -832.94758 -1205.3771 -546.14008 -747.32558 -2596.9747 0 1597600 -2596.9782 -2596.9782 -28.790354 -27.217452 -35.154291 -23.99932 -2596.9782 0 1597700 -2596.9783 -2596.9783 14.496278 34.868554 3.7237277 4.896553 -2596.9783 0 1597800 -2596.9783 -2596.9783 0.78750262 1.5016668 0.67859503 0.18224601 -2596.9783 0 1597900 -2596.9783 -2596.9783 0.53304712 0.43042095 0.15136853 1.0173519 -2596.9783 0 1597951 -2596.9783 -2596.9783 -0.093749575 0.00017925831 -0.38342501 0.10199702 -2596.9783 0 Loop time of 1.01568 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2596.71863881 -2596.97828415 -2596.97828415 Force two-norm initial, final = 35.1265 0.000342925 Force max component initial, final = 33.2365 0.000256608 Final line search alpha, max atom move = 1 0.000256608 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 66.77 Neigh | 0.20476 | 0.20476 | 0.20476 | 0.0 | 20.16 Comm | 0.043987 | 0.043987 | 0.043987 | 0.0 | 4.33 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.06 Other | | 0.08805 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 196 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 : 1597951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597951 -2594.9977 -2594.9977 15162.474 -987.50896 20.15933 46454.771 -2594.9977 0 1598000 -2595.2142 -2595.2142 -123.72904 2885.3946 -1852.0028 -1404.5789 -2595.2142 0 1598100 -2595.2216 -2595.2216 -173.6294 -285.29151 -186.51599 -49.080703 -2595.2216 0 1598200 -2595.2218 -2595.2218 -32.31917 -54.117942 -36.981851 -5.8577155 -2595.2218 0 1598300 -2595.2219 -2595.2219 19.895985 18.287339 23.954164 17.446452 -2595.2219 0 1598400 -2595.2219 -2595.2219 -3.8078003 -3.5223129 -2.6430154 -5.2580727 -2595.2219 0 1598500 -2595.2219 -2595.2219 -0.0065089769 0.0091311368 0.026097148 -0.054755215 -2595.2219 0 1598562 -2595.2219 -2595.2219 0.072961113 0.02824696 0.083346123 0.10729026 -2595.2219 0 Loop time of 1.08976 on 1 procs for 611 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 = -2594.99766476 -2595.22185818 -2595.22185818 Force two-norm initial, final = 32.8056 0.000102185 Force max component initial, final = 31.0918 7.1806e-05 Final line search alpha, max atom move = 1 7.1806e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72492 | 0.72492 | 0.72492 | 0.0 | 66.52 Neigh | 0.2264 | 0.2264 | 0.2264 | 0.0 | 20.78 Comm | 0.047426 | 0.047426 | 0.047426 | 0.0 | 4.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.05 Other | | 0.0903 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 222 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 : 1598562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598562 -2593.4955 -2593.4955 13574.346 -1512.7492 244.242 41991.544 -2593.4955 0 1598600 -2593.6679 -2593.6679 5828.3742 4736.0678 4375.3238 8373.7311 -2593.6679 0 1598700 -2593.6765 -2593.6765 -19.291121 -7.6905124 -55.200607 5.0177572 -2593.6765 0 1598800 -2593.6766 -2593.6766 13.022053 -39.898548 3.8257628 75.138945 -2593.6766 0 1598900 -2593.6766 -2593.6766 9.0635918 -8.9841453 23.879329 12.295592 -2593.6766 0 1599000 -2593.6766 -2593.6766 -4.1835967 -0.78738791 -9.7665991 -1.9968031 -2593.6766 0 1599040 -2593.6766 -2593.6766 -0.83394201 -0.97013816 -0.63400266 -0.89768521 -2593.6766 0 Loop time of 0.856721 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.49549038 -2593.6765798 -2593.6765798 Force two-norm initial, final = 29.6157 0.00132188 Force max component initial, final = 28.1204 0.000650057 Final line search alpha, max atom move = 1 0.000650057 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55295 | 0.55295 | 0.55295 | 0.0 | 64.54 Neigh | 0.19748 | 0.19748 | 0.19748 | 0.0 | 23.05 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 4.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.06 Other | | 0.06762 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 203 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 : 1599040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599040 -2592.2192 -2592.2192 11507.752 -1993.7501 402.71828 36114.289 -2592.2192 0 1599100 -2592.3521 -2592.3521 -530.65952 557.42977 -1316.405 -833.00336 -2592.3521 0 1599200 -2592.3551 -2592.3551 -26.805393 -57.208567 -142.64688 119.43927 -2592.3551 0 1599300 -2592.3551 -2592.3551 87.964737 107.01789 -6.7760961 163.65241 -2592.3551 0 1599400 -2592.3551 -2592.3551 -14.572932 3.1031814 -44.205706 -2.61627 -2592.3551 0 1599500 -2592.3551 -2592.3551 2.3563273 5.4938255 1.7603582 -0.18520179 -2592.3551 0 1599600 -2592.3551 -2592.3551 0.826303 1.173798 1.6420091 -0.33689808 -2592.3551 0 1599700 -2592.3551 -2592.3551 0.001727908 0.80908947 -0.37008152 -0.43382423 -2592.3551 0 1599800 -2592.3551 -2592.3551 0.016623091 0.00074386284 -0.059308703 0.10843411 -2592.3551 0 1599900 -2592.3551 -2592.3551 7.9754459e-05 0.00021489783 2.603946e-05 -1.673912e-06 -2592.3551 0 1600000 -2592.3551 -2592.3551 3.8451675e-06 -2.6153349e-05 4.3155777e-06 3.3373273e-05 -2592.3551 0 1600100 -2592.3551 -2592.3551 -3.3420658e-08 -6.7638372e-08 -4.7775074e-08 1.5151473e-08 -2592.3551 0 1600118 -2592.3551 -2592.3551 -3.0000201e-08 1.0639719e-08 -2.5403452e-08 -7.5236871e-08 -2592.3551 0 Loop time of 1.96304 on 1 procs for 1078 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 = -2592.21920535 -2592.35514676 -2592.35514676 Force two-norm initial, final = 25.4902 8.48378e-11 Force max component initial, final = 24.1973 5.04098e-11 Final line search alpha, max atom move = 1 5.04098e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4049 | 1.4049 | 1.4049 | 0.0 | 71.57 Neigh | 0.28291 | 0.28291 | 0.28291 | 0.0 | 14.41 Comm | 0.095302 | 0.095302 | 0.095302 | 0.0 | 4.85 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.06 Other | | 0.1785 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 255 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 : 1600118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600118 -2591.1569 -2591.1569 9545.2737 -2129.6134 437.29153 30328.143 -2591.1569 0 1600200 -2591.2524 -2591.2524 375.05105 1528.4652 56.033871 -459.34591 -2591.2524 0 1600300 -2591.2537 -2591.2537 18.988085 1.6422248 27.247198 28.074834 -2591.2537 0 1600400 -2591.2537 -2591.2537 40.496191 58.615712 21.349057 41.523802 -2591.2537 0 1600500 -2591.2537 -2591.2537 -0.69870813 -0.84471334 -1.5425918 0.29118072 -2591.2537 0 1600600 -2591.2537 -2591.2537 0.047933143 0.13394498 0.16557031 -0.15571586 -2591.2537 0 1600700 -2591.2537 -2591.2537 0.023901352 -0.046587529 0.016877116 0.10141447 -2591.2537 0 1600800 -2591.2537 -2591.2537 0.018955483 0.016627649 0.040827437 -0.00058863659 -2591.2537 0 1600896 -2591.2537 -2591.2537 -0.00049504084 0.0027360325 -0.0029058764 -0.0013152786 -2591.2537 0 Loop time of 1.23374 on 1 procs for 778 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 = -2591.15687326 -2591.25370518 -2591.25370518 Force two-norm initial, final = 21.4136 4.95814e-06 Force max component initial, final = 20.3298 1.94858e-06 Final line search alpha, max atom move = 1 1.94858e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90885 | 0.90885 | 0.90885 | 0.0 | 73.67 Neigh | 0.1605 | 0.1605 | 0.1605 | 0.0 | 13.01 Comm | 0.05174 | 0.05174 | 0.05174 | 0.0 | 4.19 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.06 Other | | 0.1118 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 168 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 : 1600896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600896 -2590.2998 -2590.2998 7736.8677 -1876.1973 404.95697 24681.844 -2590.2998 0 1600900 -2590.326 -2590.326 -25365.311 -35555.853 -36438.715 -4101.3646 -2590.326 0 1601000 -2590.3644 -2590.3644 89.966967 83.05337 65.433296 121.41424 -2590.3644 0 1601100 -2590.3646 -2590.3646 -54.16933 23.075997 -44.105994 -141.47799 -2590.3646 0 1601200 -2590.3646 -2590.3646 -12.689615 -3.2406946 3.2227938 -38.050943 -2590.3646 0 1601300 -2590.3646 -2590.3646 0.14913417 -3.1175291 0.1602564 3.4046752 -2590.3646 0 1601400 -2590.3646 -2590.3646 0.0054420633 -0.21150595 0.053046002 0.17478614 -2590.3646 0 1601468 -2590.3646 -2590.3646 0.014088961 0.016878902 0.010219448 0.015168532 -2590.3646 0 Loop time of 1.03538 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.29983448 -2590.3646236 -2590.3646236 Force two-norm initial, final = 17.4203 2.38843e-05 Force max component initial, final = 16.5515 1.1323e-05 Final line search alpha, max atom move = 1 1.1323e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69113 | 0.69113 | 0.69113 | 0.0 | 66.75 Neigh | 0.21103 | 0.21103 | 0.21103 | 0.0 | 20.38 Comm | 0.045008 | 0.045008 | 0.045008 | 0.0 | 4.35 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.08747 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 196 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 : 1601468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601468 -2589.6392 -2589.6392 5664.0852 -1902.8394 97.186229 18797.909 -2589.6392 0 1601500 -2589.6754 -2589.6754 -1687.5446 -1286.6996 -1073.6893 -2702.2451 -2589.6754 0 1601600 -2589.6778 -2589.6778 -379.72433 -405.71976 -115.45657 -617.99668 -2589.6778 0 1601700 -2589.6779 -2589.6779 -41.658553 -8.1195578 -13.763942 -103.09216 -2589.6779 0 1601800 -2589.6779 -2589.6779 1.3479769 1.5440165 1.2711733 1.228741 -2589.6779 0 1601900 -2589.6779 -2589.6779 -5.3983246 -3.4970394 -0.58491449 -12.11302 -2589.6779 0 1602000 -2589.6779 -2589.6779 -0.087897928 -0.064641223 -0.12429117 -0.074761387 -2589.6779 0 1602100 -2589.6779 -2589.6779 0.00058438133 0.00099336262 0.0013766764 -0.00061689504 -2589.6779 0 1602200 -2589.6779 -2589.6779 5.9601186e-07 -6.4908609e-07 -1.2208851e-06 3.6580067e-06 -2589.6779 0 1602260 -2589.6779 -2589.6779 1.6575716e-08 -4.6527169e-08 2.9765162e-08 6.6489156e-08 -2589.6779 0 Loop time of 1.25366 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.6392001 -2589.67787671 -2589.67787671 Force two-norm initial, final = 13.3019 7.97433e-11 Force max component initial, final = 12.61 4.4602e-11 Final line search alpha, max atom move = 1 4.4602e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92948 | 0.92948 | 0.92948 | 0.0 | 74.14 Neigh | 0.15823 | 0.15823 | 0.15823 | 0.0 | 12.62 Comm | 0.051657 | 0.051657 | 0.051657 | 0.0 | 4.12 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.06 Other | | 0.1133 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 162 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 : 1602260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602260 -2589.1655 -2589.1655 4183.4226 -1183.4796 143.34637 13590.401 -2589.1655 0 1602300 -2589.1848 -2589.1848 -1715.8055 685.25413 -3979.7447 -1852.926 -2589.1848 0 1602400 -2589.1858 -2589.1858 45.74601 122.74929 6.7823669 7.7063777 -2589.1858 0 1602500 -2589.1858 -2589.1858 11.359288 -8.3045596 12.747957 29.634467 -2589.1858 0 1602600 -2589.1858 -2589.1858 -1.1038674 -8.4609038 5.2889391 -0.13963745 -2589.1858 0 1602700 -2589.1858 -2589.1858 0.10544789 1.6856046 -0.97370337 -0.39555754 -2589.1858 0 1602800 -2589.1858 -2589.1858 0.053672079 0.18752736 -0.60781944 0.58130831 -2589.1858 0 1602900 -2589.1858 -2589.1858 0.014578206 -0.0011904698 0.037224773 0.0077003147 -2589.1858 0 1603000 -2589.1858 -2589.1858 -4.350647e-05 -4.222458e-05 -6.2730005e-05 -2.5564827e-05 -2589.1858 0 1603100 -2589.1858 -2589.1858 -9.5970463e-08 -1.2302859e-07 -3.7224636e-08 -1.2765817e-07 -2589.1858 0 Loop time of 1.46086 on 1 procs for 840 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 = -2589.16552801 -2589.18580005 -2589.18580005 Force two-norm initial, final = 9.5963 1.39573e-10 Force max component initial, final = 9.11898 8.56573e-11 Final line search alpha, max atom move = 1 8.56573e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 73.16 Neigh | 0.19318 | 0.19318 | 0.19318 | 0.0 | 13.22 Comm | 0.060033 | 0.060033 | 0.060033 | 0.0 | 4.11 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1378 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 178 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 : 1603100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603100 -2588.8717 -2588.8717 2564.7444 -854.01036 139.06482 8409.1788 -2588.8717 0 1603200 -2588.8796 -2588.8796 76.723593 -110.00763 259.25436 80.924047 -2588.8796 0 1603300 -2588.8796 -2588.8796 26.829199 42.479852 21.775022 16.232722 -2588.8796 0 1603400 -2588.8796 -2588.8796 8.2969254 20.17925 -8.5482971 13.259824 -2588.8796 0 1603500 -2588.8796 -2588.8796 0.20019009 0.94060923 -0.49604618 0.15600723 -2588.8796 0 1603600 -2588.8796 -2588.8796 -0.0072377337 -0.2815828 0.063168715 0.19670088 -2588.8796 0 1603700 -2588.8796 -2588.8796 0.00081814417 0.0024090973 0.0014895363 -0.001444201 -2588.8796 0 1603800 -2588.8796 -2588.8796 -2.1496984e-05 -3.4370828e-05 -2.4700111e-05 -5.4200131e-06 -2588.8796 0 1603900 -2588.8796 -2588.8796 9.7113584e-07 -1.2045109e-06 1.6726584e-06 2.4452601e-06 -2588.8796 0 1603939 -2588.8796 -2588.8796 1.2500557e-07 1.4195949e-07 5.1402351e-08 1.8165487e-07 -2588.8796 0 Loop time of 1.40756 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.87173756 -2588.87960945 -2588.87960945 Force two-norm initial, final = 5.94289 1.80777e-10 Force max component initial, final = 5.64351 1.21911e-10 Final line search alpha, max atom move = 1 1.21911e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 75.06 Neigh | 0.15852 | 0.15852 | 0.15852 | 0.0 | 11.26 Comm | 0.056979 | 0.056979 | 0.056979 | 0.0 | 4.05 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.06 Other | | 0.1344 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 140 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 : 1603939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603939 -2588.7547 -2588.7547 1038.7931 -272.05582 106.49826 3281.937 -2588.7547 0 1604000 -2588.7559 -2588.7559 -14.630176 66.300485 -119.53897 9.3479579 -2588.7559 0 1604100 -2588.756 -2588.756 -1.9402441 -5.4804808 4.2630853 -4.603337 -2588.756 0 1604200 -2588.756 -2588.756 0.63072805 0.5684784 0.53582079 0.78788497 -2588.756 0 1604300 -2588.756 -2588.756 0.11514176 0.42088404 0.31680165 -0.39226042 -2588.756 0 1604400 -2588.756 -2588.756 -0.010101518 -0.0050098184 -0.008848061 -0.016446673 -2588.756 0 1604500 -2588.756 -2588.756 -0.023138977 -0.0097893423 -0.021174702 -0.038452887 -2588.756 0 1604572 -2588.756 -2588.756 -0.0017635453 -0.0019709325 0.003799897 -0.0071196005 -2588.756 0 Loop time of 1.02398 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.75469131 -2588.7559617 -2588.7559617 Force two-norm initial, final = 2.32222 1.78554e-05 Force max component initial, final = 2.20282 4.77864e-06 Final line search alpha, max atom move = 1 4.77864e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77511 | 0.77511 | 0.77511 | 0.0 | 75.70 Neigh | 0.10901 | 0.10901 | 0.10901 | 0.0 | 10.65 Comm | 0.041806 | 0.041806 | 0.041806 | 0.0 | 4.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.07 Other | | 0.09723 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 112 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 : 1604572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604572 -2588.8133 -2588.8133 -313.24248 360.09463 33.766532 -1333.5886 -2588.8133 0 1604600 -2588.8136 -2588.8136 165.01346 167.9515 271.07071 56.018181 -2588.8136 0 1604700 -2588.8136 -2588.8136 7.5554807 8.9647695 4.9367508 8.7649218 -2588.8136 0 1604800 -2588.8136 -2588.8136 -0.66692896 -0.65126375 -1.2205212 -0.12900194 -2588.8136 0 1604900 -2588.8136 -2588.8136 -0.014751926 0.10965105 -0.032803942 -0.12110289 -2588.8136 0 1605000 -2588.8136 -2588.8136 0.0015300906 -0.0008671264 0.00097388378 0.0044835144 -2588.8136 0 1605100 -2588.8136 -2588.8136 -2.045737e-05 8.0348542e-05 -1.4111695e-05 -0.00012760896 -2588.8136 0 1605142 -2588.8136 -2588.8136 -1.6926594e-06 -1.0863144e-06 -4.9072574e-06 9.1559355e-07 -2588.8136 0 Loop time of 0.898516 on 1 procs for 570 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 = -2588.81334231 -2588.8135815 -2588.8135815 Force two-norm initial, final = 0.978383 3.4439e-09 Force max component initial, final = 0.89514 3.29383e-09 Final line search alpha, max atom move = 1 3.29383e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7018 | 0.7018 | 0.7018 | 0.0 | 78.11 Neigh | 0.072015 | 0.072015 | 0.072015 | 0.0 | 8.01 Comm | 0.035508 | 0.035508 | 0.035508 | 0.0 | 3.95 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.08846 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62651 ave 62651 max 62651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62651 Ave neighs/atom = 540.095 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605142 -2589.0471 -2589.0471 -2002.2664 460.06028 -173.1936 -6293.6658 -2589.0471 0 1605200 -2589.0516 -2589.0516 -118.12933 145.15019 -226.62937 -272.90882 -2589.0516 0 1605300 -2589.0517 -2589.0517 5.0494208 0.59949534 14.534051 0.01471649 -2589.0517 0 1605400 -2589.0517 -2589.0517 -3.7263409 -8.2689174 -3.8391714 0.92906605 -2589.0517 0 1605500 -2589.0517 -2589.0517 -1.3771238 -8.0287543 4.2957617 -0.39837877 -2589.0517 0 1605580 -2589.0517 -2589.0517 0.081447508 0.040406028 -0.046151234 0.25008773 -2589.0517 0 Loop time of 0.714071 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.04708244 -2589.05172677 -2589.05172677 Force two-norm initial, final = 4.43791 0.000176169 Force max component initial, final = 4.2244 0.000167862 Final line search alpha, max atom move = 1 0.000167862 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50908 | 0.50908 | 0.50908 | 0.0 | 71.29 Neigh | 0.11213 | 0.11213 | 0.11213 | 0.0 | 15.70 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 4.24 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.06207 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605580 -2589.4591 -2589.4591 -3355.479 1038.6327 -170.61576 -10934.454 -2589.4591 0 1605600 -2589.4716 -2589.4716 -425.08065 720.25878 -574.0509 -1421.4498 -2589.4716 0 1605700 -2589.4734 -2589.4734 -76.910351 -17.40985 -50.29895 -163.02225 -2589.4734 0 1605800 -2589.4734 -2589.4734 3.6762302 0.43889883 4.4934262 6.0963657 -2589.4734 0 1605876 -2589.4734 -2589.4734 0.088276485 0.56977392 -1.1442953 0.83935086 -2589.4734 0 Loop time of 0.543987 on 1 procs for 296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.45910799 -2589.47341453 -2589.47341453 Force two-norm initial, final = 7.72258 0.00130662 Force max component initial, final = 7.33867 0.000767883 Final line search alpha, max atom move = 1 0.000767883 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34337 | 0.34337 | 0.34337 | 0.0 | 63.12 Neigh | 0.13333 | 0.13333 | 0.13333 | 0.0 | 24.51 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 4.51 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.05 Other | | 0.04239 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605876 -2590.0562 -2590.0562 -4765.2632 1286.9328 -105.38265 -15477.34 -2590.0562 0 1605900 -2590.083 -2590.083 -242.30131 -1467.3455 -3647.6295 4388.0711 -2590.083 0 1606000 -2590.0854 -2590.0854 -142.73986 -31.704803 -195.93145 -200.58332 -2590.0854 0 1606100 -2590.0855 -2590.0855 12.97973 15.887218 0.39283135 22.65914 -2590.0855 0 1606200 -2590.0855 -2590.0855 0.6729208 -0.46407814 0.87135051 1.61149 -2590.0855 0 1606300 -2590.0855 -2590.0855 -5.7058997 -2.8876726 -5.9456717 -8.2843547 -2590.0855 0 1606394 -2590.0855 -2590.0855 0.3982742 0.76569676 0.29904196 0.13008388 -2590.0855 0 Loop time of 0.893943 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.05615564 -2590.08549468 -2590.08549468 Force two-norm initial, final = 10.924 0.000564676 Force max component initial, final = 10.3859 0.000513686 Final line search alpha, max atom move = 1 0.000513686 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60072 | 0.60072 | 0.60072 | 0.0 | 67.20 Neigh | 0.17982 | 0.17982 | 0.17982 | 0.0 | 20.12 Comm | 0.039232 | 0.039232 | 0.039232 | 0.0 | 4.39 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.07359 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 185 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 : 1606394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606394 -2590.8464 -2590.8464 -6237.289 1573.5206 -353.67425 -19931.713 -2590.8464 0 1606400 -2590.8795 -2590.8795 -6054.5636 -4873.6823 -8866.9816 -4423.0269 -2590.8795 0 1606500 -2590.8958 -2590.8958 -516.9562 24.201384 -716.81543 -858.25456 -2590.8958 0 1606600 -2590.8965 -2590.8965 -26.222468 1.5493205 -13.849298 -66.367427 -2590.8965 0 1606700 -2590.8965 -2590.8965 61.182468 100.71503 16.424997 66.407379 -2590.8965 0 1606800 -2590.8965 -2590.8965 -0.42529587 -1.5060807 -1.1911278 1.4213208 -2590.8965 0 1606900 -2590.8965 -2590.8965 -0.15321303 -0.050353288 -0.26071012 -0.14857567 -2590.8965 0 1607000 -2590.8965 -2590.8965 -0.0005499928 0.0026340346 0.0053483794 -0.0096323924 -2590.8965 0 1607100 -2590.8965 -2590.8965 0.00054169794 0.00053683848 0.00054754475 0.00054071058 -2590.8965 0 1607200 -2590.8965 -2590.8965 -3.6054155e-08 3.2484407e-08 1.6523801e-08 -1.5717067e-07 -2590.8965 0 1607201 -2590.8965 -2590.8965 1.90458e-09 -4.1710717e-07 9.3699765e-08 3.2912115e-07 -2590.8965 0 Loop time of 1.37635 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2590.84643902 -2590.89647313 -2590.89647313 Force two-norm initial, final = 14.0722 3.99601e-10 Force max component initial, final = 13.3719 2.79739e-10 Final line search alpha, max atom move = 1 2.79739e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98352 | 0.98352 | 0.98352 | 0.0 | 71.46 Neigh | 0.20994 | 0.20994 | 0.20994 | 0.0 | 15.25 Comm | 0.057947 | 0.057947 | 0.057947 | 0.0 | 4.21 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1238 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 194 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 : 1607201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607201 -2591.8401 -2591.8401 -7650.8856 1714.6373 -349.2575 -24318.036 -2591.8401 0 1607300 -2591.9156 -2591.9156 -233.1718 -29.16579 -674.86625 4.5166457 -2591.9156 0 1607400 -2591.916 -2591.916 -90.782927 -77.415473 -82.441079 -112.49223 -2591.916 0 1607500 -2591.916 -2591.916 19.9632 -4.6725167 34.400217 30.1619 -2591.916 0 1607600 -2591.916 -2591.916 -3.2106133 -2.2355767 -2.8678382 -4.528425 -2591.916 0 1607700 -2591.916 -2591.916 -14.294813 6.1525693 -26.414692 -22.622317 -2591.916 0 1607800 -2591.916 -2591.916 -0.34657829 0.44892305 -0.22984267 -1.2588153 -2591.916 0 1607900 -2591.916 -2591.916 -0.051555286 0.0091345905 0.007452849 -0.1712533 -2591.916 0 1608000 -2591.916 -2591.916 -0.001598368 -0.0012246567 -0.0020636799 -0.0015067674 -2591.916 0 1608033 -2591.916 -2591.916 1.9205653e-05 0.00055211142 0.001000002 -0.0014944964 -2591.916 0 Loop time of 1.40971 on 1 procs for 832 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 = -2591.84008959 -2591.91601194 -2591.91601194 Force two-norm initial, final = 17.1654 1.27872e-06 Force max component initial, final = 16.3097 1.00233e-06 Final line search alpha, max atom move = 1 1.00233e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 73.13 Neigh | 0.18826 | 0.18826 | 0.18826 | 0.0 | 13.35 Comm | 0.058349 | 0.058349 | 0.058349 | 0.0 | 4.14 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.06 Other | | 0.1311 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 188 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 : 1608033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608033 -2593.0451 -2593.0451 -9145.1319 1637.2517 -356.81308 -28715.834 -2593.0451 0 1608100 -2593.15 -2593.15 471.77289 1074.5695 346.41741 -5.6682298 -2593.15 0 1608200 -2593.1526 -2593.1526 -17.70658 -14.526782 -6.1943999 -32.398557 -2593.1526 0 1608300 -2593.1526 -2593.1526 -29.191928 -11.634548 -63.065778 -12.875458 -2593.1526 0 1608400 -2593.1526 -2593.1526 -0.08466731 -0.68014028 0.75469757 -0.32855922 -2593.1526 0 1608500 -2593.1526 -2593.1526 -0.10109654 -0.21688749 -0.34292361 0.25652147 -2593.1526 0 1608600 -2593.1526 -2593.1526 -0.00027010133 -0.00073755021 -0.00033905951 0.00026630573 -2593.1526 0 1608700 -2593.1526 -2593.1526 -5.0856141e-05 -5.8452809e-05 -9.4115041e-05 -5.7379056e-10 -2593.1526 0 1608747 -2593.1526 -2593.1526 -8.9962503e-07 -4.1978585e-06 -4.0136231e-06 5.5126064e-06 -2593.1526 0 Loop time of 1.20425 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2593.04509683 -2593.15263431 -2593.15263431 Force two-norm initial, final = 20.2538 7.40934e-09 Force max component initial, final = 19.2521 3.69585e-09 Final line search alpha, max atom move = 1 3.69585e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86121 | 0.86121 | 0.86121 | 0.0 | 71.51 Neigh | 0.18354 | 0.18354 | 0.18354 | 0.0 | 15.24 Comm | 0.050529 | 0.050529 | 0.050529 | 0.0 | 4.20 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1081 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 178 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 : 1608747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608747 -2594.4677 -2594.4677 -10600.883 1418.9521 -456.12063 -32765.481 -2594.4677 0 1608800 -2594.6061 -2594.6061 305.51971 568.8355 539.35363 -191.63001 -2594.6061 0 1608900 -2594.6109 -2594.6109 24.760557 17.495493 43.559665 13.226511 -2594.6109 0 1609000 -2594.611 -2594.611 32.243043 3.4853057 73.246022 19.9978 -2594.611 0 1609100 -2594.611 -2594.611 6.840192 10.11066 3.5069132 6.903003 -2594.611 0 1609200 -2594.611 -2594.611 -0.5020068 0.54688267 -0.83649567 -1.2164074 -2594.611 0 1609252 -2594.611 -2594.611 0.022173336 -0.20497573 0.10320313 0.16829261 -2594.611 0 Loop time of 0.952156 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.4677386 -2594.61098283 -2594.61098283 Force two-norm initial, final = 23.108 0.000282478 Force max component initial, final = 21.9575 0.000137284 Final line search alpha, max atom move = 1 0.000137284 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63976 | 0.63976 | 0.63976 | 0.0 | 67.19 Neigh | 0.18784 | 0.18784 | 0.18784 | 0.0 | 19.73 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 4.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.08287 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 164 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 : 1609252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609252 -2596.1071 -2596.1071 -11897.61 1011.7435 -158.91468 -36545.659 -2596.1071 0 1609300 -2596.2758 -2596.2758 -551.82531 -1232.5347 -434.80592 11.864654 -2596.2758 0 1609400 -2596.2875 -2596.2875 32.478577 81.580222 -63.31135 79.166857 -2596.2875 0 1609500 -2596.2876 -2596.2876 -263.8414 -441.63848 -464.16187 114.27616 -2596.2876 0 1609600 -2596.2876 -2596.2876 -1.3212144 -14.399198 12.65877 -2.2232157 -2596.2876 0 1609700 -2596.2876 -2596.2876 0.96109805 3.5137325 0.16899344 -0.7994318 -2596.2876 0 1609800 -2596.2876 -2596.2876 -0.17006581 0.53175371 -1.5044682 0.46251706 -2596.2876 0 1609900 -2596.2876 -2596.2876 0.04278905 0.36682563 -0.21012311 -0.028335369 -2596.2876 0 1610000 -2596.2876 -2596.2876 0.024395255 0.047465491 0.22876279 -0.20304251 -2596.2876 0 1610100 -2596.2876 -2596.2876 1.5311511e-05 -0.00014256195 0.00024985918 -6.1362701e-05 -2596.2876 0 1610200 -2596.2876 -2596.2876 -4.4821528e-07 -3.0366984e-06 -1.4512172e-06 3.1432698e-06 -2596.2876 0 1610225 -2596.2876 -2596.2876 -2.299362e-08 -1.0918035e-07 -8.2691855e-08 1.2289134e-07 -2596.2876 0 Loop time of 1.60612 on 1 procs for 973 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 = -2596.10711158 -2596.28758184 -2596.28758184 Force two-norm initial, final = 25.7614 1.71816e-10 Force max component initial, final = 24.4785 8.23154e-11 Final line search alpha, max atom move = 1 8.23154e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 74.66 Neigh | 0.18825 | 0.18825 | 0.18825 | 0.0 | 11.72 Comm | 0.065687 | 0.065687 | 0.065687 | 0.0 | 4.09 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.1518 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 198 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 : 1610225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610225 -2597.9413 -2597.9413 -12906.7 312.77004 25.062724 -39057.934 -2597.9413 0 1610300 -2598.1519 -2598.1519 -2199.6601 -3108.1531 334.64491 -3825.472 -2598.1519 0 1610400 -2598.1545 -2598.1545 -22.637967 -23.922566 -13.502086 -30.489249 -2598.1545 0 1610500 -2598.1545 -2598.1545 30.240742 74.924037 -20.44439 36.242581 -2598.1545 0 1610600 -2598.1546 -2598.1546 5.1153674 -23.369066 31.850842 6.8643259 -2598.1546 0 1610700 -2598.1546 -2598.1546 0.57022094 -2.0263934 1.5904172 2.146639 -2598.1546 0 1610800 -2598.1546 -2598.1546 0.31535685 0.13705699 0.52314272 0.28587085 -2598.1546 0 1610879 -2598.1546 -2598.1546 -0.26071237 -0.31590591 -0.333319 -0.1329122 -2598.1546 0 Loop time of 1.08099 on 1 procs for 654 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 = -2597.94130275 -2598.15455839 -2598.15455839 Force two-norm initial, final = 27.5606 0.000404923 Force max component initial, final = 26.1468 0.000223019 Final line search alpha, max atom move = 1 0.000223019 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76436 | 0.76436 | 0.76436 | 0.0 | 70.71 Neigh | 0.17639 | 0.17639 | 0.17639 | 0.0 | 16.32 Comm | 0.045644 | 0.045644 | 0.045644 | 0.0 | 4.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.09384 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 177 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 : 1610879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610879 -2599.9129 -2599.9129 -13479.929 -896.5883 634.34368 -40177.542 -2599.9129 0 1610900 -2600.1221 -2600.1221 1717.3616 2007.4533 -1185.7806 4330.4121 -2600.1221 0 1611000 -2600.1424 -2600.1424 23.750895 -67.495782 56.550568 82.1979 -2600.1424 0 1611100 -2600.144 -2600.144 -115.21959 -90.38533 -227.68555 -27.587896 -2600.144 0 1611200 -2600.144 -2600.144 -30.94508 -9.9736957 -10.782902 -72.078641 -2600.144 0 1611300 -2600.144 -2600.144 -1.3515377 -1.5600415 -0.83560409 -1.6589675 -2600.144 0 1611400 -2600.144 -2600.144 -0.64190766 0.80111547 -1.2399553 -1.4868831 -2600.144 0 1611500 -2600.144 -2600.144 0.09220712 0.0073782168 -0.039083103 0.30832625 -2600.144 0 1611600 -2600.144 -2600.144 -0.033850701 -0.030018249 -0.037756421 -0.033777433 -2600.144 0 1611687 -2600.144 -2600.144 7.9968169e-05 8.7748946e-05 0.00027771654 -0.00012556098 -2600.144 0 Loop time of 1.35069 on 1 procs for 808 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 = -2599.91289211 -2600.14400127 -2600.14400127 Force two-norm initial, final = 28.3971 2.3047e-07 Force max component initial, final = 26.8805 1.85705e-07 Final line search alpha, max atom move = 1 1.85705e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94362 | 0.94362 | 0.94362 | 0.0 | 69.86 Neigh | 0.23249 | 0.23249 | 0.23249 | 0.0 | 17.21 Comm | 0.05759 | 0.05759 | 0.05759 | 0.0 | 4.26 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.116 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 240 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 : 1611687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611687 -2601.9071 -2601.9071 -13412.767 -2482.7438 1355.7858 -39111.343 -2601.9071 0 1611700 -2602.0851 -2602.0851 -2241.9528 -2111.6887 -823.76494 -3790.4049 -2602.0851 0 1611800 -2602.1293 -2602.1293 -6.9384178 38.748109 86.991483 -146.55484 -2602.1293 0 1611900 -2602.1297 -2602.1297 -133.75367 -48.536969 -278.61581 -74.108241 -2602.1297 0 1612000 -2602.1298 -2602.1298 -33.028096 -59.190307 -45.505956 5.6119754 -2602.1298 0 1612100 -2602.1298 -2602.1298 -32.555889 -47.204763 -15.433594 -35.02931 -2602.1298 0 1612200 -2602.1298 -2602.1298 -0.58640594 -0.3417051 -1.7589708 0.34145809 -2602.1298 0 1612300 -2602.1298 -2602.1298 -0.50865575 -1.0803367 -0.70039876 0.25476818 -2602.1298 0 1612390 -2602.1298 -2602.1298 -0.058420175 0.065446998 -0.14890192 -0.091805603 -2602.1298 0 Loop time of 1.20569 on 1 procs for 703 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 = -2601.90707025 -2602.12978164 -2602.12978164 Force two-norm initial, final = 27.7291 0.00014996 Force max component initial, final = 26.1518 9.95098e-05 Final line search alpha, max atom move = 1 9.95098e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86002 | 0.86002 | 0.86002 | 0.0 | 71.33 Neigh | 0.18415 | 0.18415 | 0.18415 | 0.0 | 15.27 Comm | 0.051147 | 0.051147 | 0.051147 | 0.0 | 4.24 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.1094 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 185 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 : 1612390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612390 -2603.7403 -2603.7403 -12214.045 -4303.1301 2576.4885 -34915.493 -2603.7403 0 1612400 -2603.876 -2603.876 14237.97 18865.28 7003.2058 16845.425 -2603.876 0 1612500 -2603.9144 -2603.9144 -607.97954 -224.13413 -1027.1303 -572.67423 -2603.9144 0 1612600 -2603.9164 -2603.9164 9.5757585 2.8734005 46.608329 -20.754454 -2603.9164 0 1612700 -2603.9165 -2603.9165 -13.733083 -1.753153 -21.046759 -18.399336 -2603.9165 0 1612800 -2603.9165 -2603.9165 -0.30980957 0.63282893 0.98484984 -2.5471075 -2603.9165 0 1612900 -2603.9165 -2603.9165 0.047351024 0.35372159 -0.2090867 -0.0025818146 -2603.9165 0 1613000 -2603.9165 -2603.9165 0.0067202146 0.026841257 -0.00033211477 -0.0063484979 -2603.9165 0 1613100 -2603.9165 -2603.9165 0.011031102 0.031734702 0.033085065 -0.031726461 -2603.9165 0 1613200 -2603.9165 -2603.9165 -4.6554393e-07 -5.9494368e-08 -1.0184012e-06 -3.1873621e-07 -2603.9165 0 1613276 -2603.9165 -2603.9165 2.5903198e-07 3.6965503e-07 3.0292208e-07 1.0451884e-07 -2603.9165 0 Loop time of 1.4223 on 1 procs for 886 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 = -2603.74030426 -2603.91646092 -2603.91646092 Force two-norm initial, final = 24.9331 3.38094e-10 Force max component initial, final = 23.3332 2.46897e-10 Final line search alpha, max atom move = 1 2.46897e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 73.48 Neigh | 0.18794 | 0.18794 | 0.18794 | 0.0 | 13.21 Comm | 0.059167 | 0.059167 | 0.059167 | 0.0 | 4.16 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1291 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 190 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 : 1613276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613276 -2605.1598 -2605.1598 -9297.0878 -6051.8246 4154.6343 -25994.073 -2605.1598 0 1613300 -2605.2491 -2605.2491 2171.6823 324.65921 5703.2027 487.18501 -2605.2491 0 1613400 -2605.2576 -2605.2576 -57.300368 14.842774 -209.91327 23.169391 -2605.2576 0 1613500 -2605.2579 -2605.2579 -31.910943 -24.045515 -59.444399 -12.242914 -2605.2579 0 1613600 -2605.2579 -2605.2579 -43.068048 -48.09068 18.812994 -99.926457 -2605.2579 0 1613700 -2605.2579 -2605.2579 0.16658919 -0.037312318 -0.069573732 0.60665361 -2605.2579 0 1613800 -2605.2579 -2605.2579 0.12189697 0.22961928 0.10030297 0.03576864 -2605.2579 0 1613826 -2605.2579 -2605.2579 -0.38219449 -0.17122442 -0.33454822 -0.64081085 -2605.2579 0 Loop time of 1.02333 on 1 procs for 550 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 = -2605.15984139 -2605.25788627 -2605.25788627 Force two-norm initial, final = 19.0717 0.000499564 Force max component initial, final = 17.3629 0.000428072 Final line search alpha, max atom move = 1 0.000428072 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67968 | 0.67968 | 0.67968 | 0.0 | 66.42 Neigh | 0.20888 | 0.20888 | 0.20888 | 0.0 | 20.41 Comm | 0.044772 | 0.044772 | 0.044772 | 0.0 | 4.38 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.08926 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 190 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 : 1613826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613826 -2605.926 -2605.926 -5174.5714 -7847.5939 6076.9507 -13753.071 -2605.926 0 1613900 -2605.9524 -2605.9524 -1620.24 -1627.9744 -2153.1553 -1079.5902 -2605.9524 0 1614000 -2605.9529 -2605.9529 -25.345689 -61.633783 15.571984 -29.975267 -2605.9529 0 1614100 -2605.9529 -2605.9529 26.279783 10.339779 21.732816 46.766755 -2605.9529 0 1614200 -2605.9529 -2605.9529 0.96893862 0.11248136 -0.46122009 3.2555546 -2605.9529 0 1614300 -2605.9529 -2605.9529 2.2463508 5.8291382 2.4148586 -1.5049445 -2605.9529 0 1614400 -2605.9529 -2605.9529 0.63914639 0.64165547 -1.0751541 2.3509378 -2605.9529 0 1614500 -2605.9529 -2605.9529 -0.21724798 -0.42223918 -0.063677543 -0.16582723 -2605.9529 0 1614600 -2605.9529 -2605.9529 -0.00068154662 -0.0013686178 -0.00067883862 2.8165183e-06 -2605.9529 0 1614700 -2605.9529 -2605.9529 1.2685279e-05 -1.5126626e-05 2.9287665e-05 2.3894797e-05 -2605.9529 0 1614780 -2605.9529 -2605.9529 2.4316734e-07 5.3712878e-07 1.0947898e-07 8.2894252e-08 -2605.9529 0 Loop time of 1.59893 on 1 procs for 954 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 = -2605.92599299 -2605.95287787 -2605.95287787 Force two-norm initial, final = 11.7888 4.54021e-10 Force max component initial, final = 9.18332 3.58638e-10 Final line search alpha, max atom move = 1 3.58638e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 76.15 Neigh | 0.15301 | 0.15301 | 0.15301 | 0.0 | 9.57 Comm | 0.06562 | 0.06562 | 0.06562 | 0.0 | 4.10 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.07 Other | | 0.1614 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 154 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 : 1614780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614780 -2605.9538 -2605.9538 -446.91579 -8609.0589 7778.5553 -510.24381 -2605.9538 0 1614800 -2605.9549 -2605.9549 8.0868738 9.0579741 5.4081683 9.794479 -2605.9549 0 1614900 -2605.9549 -2605.9549 0.50617205 -3.39208 1.6542351 3.2563611 -2605.9549 0 1615000 -2605.9549 -2605.9549 0.66671054 0.73892172 0.48741481 0.7737951 -2605.9549 0 1615100 -2605.9549 -2605.9549 -0.0029600016 0.0022778646 -0.0067840964 -0.0043737731 -2605.9549 0 1615200 -2605.9549 -2605.9549 1.2304239e-05 0.00012343195 0.00014114142 -0.00022766065 -2605.9549 0 1615274 -2605.9549 -2605.9549 1.624302e-07 1.3962532e-07 1.1993967e-07 2.2772562e-07 -2605.9549 0 Loop time of 0.67956 on 1 procs for 494 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 = -2605.95377171 -2605.95489008 -2605.95489008 Force two-norm initial, final = 7.75367 2.52112e-10 Force max component initial, final = 5.74749 1.52031e-10 Final line search alpha, max atom move = 1 1.52031e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55855 | 0.55855 | 0.55855 | 0.0 | 82.19 Neigh | 0.026947 | 0.026947 | 0.026947 | 0.0 | 3.97 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 3.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.07 Other | | 0.06721 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615274 -2605.3725 -2605.3725 4298.6631 -8217.9704 8886.1909 12227.769 -2605.3725 0 1615300 -2605.3909 -2605.3909 525.94056 116.26803 1035.4449 426.1087 -2605.3909 0 1615400 -2605.3928 -2605.3928 -70.721464 14.5609 -146.60978 -80.115509 -2605.3928 0 1615500 -2605.3928 -2605.3928 19.48597 17.466002 34.730523 6.2613855 -2605.3928 0 1615600 -2605.3928 -2605.3928 7.6752007 -1.262381 14.83989 9.448093 -2605.3928 0 1615700 -2605.3928 -2605.3928 -0.65376372 -0.40227362 0.04244948 -1.601467 -2605.3928 0 1615753 -2605.3928 -2605.3928 0.80266799 -0.16965951 2.5261812 0.051482253 -2605.3928 0 Loop time of 0.855642 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.3725455 -2605.39277871 -2605.39277871 Force two-norm initial, final = 11.8529 0.00170885 Force max component initial, final = 8.16326 0.00168641 Final line search alpha, max atom move = 1 0.00168641 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60343 | 0.60343 | 0.60343 | 0.0 | 70.52 Neigh | 0.13798 | 0.13798 | 0.13798 | 0.0 | 16.13 Comm | 0.035952 | 0.035952 | 0.035952 | 0.0 | 4.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.07759 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 138 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 : 1615753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615753 -2606.1977 -2606.1977 -6172.0965 -1233.946 -542.13972 -16740.204 -2606.1977 0 1615800 -2606.235 -2606.235 296.9284 240.77899 540.7098 109.29641 -2606.235 0 1615900 -2606.2366 -2606.2366 131.02481 82.385326 156.81721 153.87189 -2606.2366 0 1616000 -2606.2366 -2606.2366 -48.460357 -43.005311 41.25663 -143.63239 -2606.2366 0 1616100 -2606.2366 -2606.2366 -2.2605422 -2.5868777 -2.9377427 -1.2570062 -2606.2366 0 1616200 -2606.2366 -2606.2366 -5.1850649 -5.0337364 -3.3359899 -7.1854685 -2606.2366 0 1616300 -2606.2366 -2606.2366 -0.014319334 -0.051886 0.24189676 -0.23296876 -2606.2366 0 1616400 -2606.2366 -2606.2366 -0.00141984 0.0039147877 0.0057221803 -0.013896488 -2606.2366 0 1616500 -2606.2366 -2606.2366 -0.00010670966 -7.4230084e-05 -0.00029211047 4.6211584e-05 -2606.2366 0 1616591 -2606.2366 -2606.2366 1.2336014e-07 6.7436772e-07 -8.045503e-07 5.0026301e-07 -2606.2366 0 Loop time of 1.31728 on 1 procs for 838 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 = -2606.19770298 -2606.23660973 -2606.23660973 Force two-norm initial, final = 11.893 1.39883e-09 Force max component initial, final = 11.1773 5.37054e-10 Final line search alpha, max atom move = 1 5.37054e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97301 | 0.97301 | 0.97301 | 0.0 | 73.86 Neigh | 0.17093 | 0.17093 | 0.17093 | 0.0 | 12.98 Comm | 0.054403 | 0.054403 | 0.054403 | 0.0 | 4.13 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1179 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 172 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 : 1616591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616591 -2605.4096 -2605.4096 5999.0181 -8380.3131 9641.8036 16735.564 -2605.4096 0 1616600 -2605.4365 -2605.4365 1396.3938 1068.836 5076.8489 -1956.5035 -2605.4365 0 1616700 -2605.4468 -2605.4468 21.048363 -61.230771 51.034641 73.341218 -2605.4468 0 1616800 -2605.4469 -2605.4469 4.118769 -18.703238 24.489708 6.5698367 -2605.4469 0 1616900 -2605.4469 -2605.4469 1.5066909 2.1440804 2.3349701 0.041022115 -2605.4469 0 1617000 -2605.4469 -2605.4469 0.77385597 0.5924764 1.4142739 0.31481764 -2605.4469 0 1617100 -2605.4469 -2605.4469 -0.14884869 -0.33911361 0.16183465 -0.26926713 -2605.4469 0 1617123 -2605.4469 -2605.4469 0.042578457 0.15193391 0.14519794 -0.16939647 -2605.4469 0 Loop time of 0.872969 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.40957233 -2605.44687727 -2605.44687727 Force two-norm initial, final = 14.6347 0.000193514 Force max component initial, final = 11.1719 0.000113074 Final line search alpha, max atom move = 1 0.000113074 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6189 | 0.6189 | 0.6189 | 0.0 | 70.90 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 16.25 Comm | 0.036829 | 0.036829 | 0.036829 | 0.0 | 4.22 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.07477 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 144 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 : 1617123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617123 -2604.4244 -2604.4244 7802.2473 -7103.5517 9132.3229 21377.971 -2604.4244 0 1617200 -2604.4797 -2604.4797 137.40536 7.9620439 75.313944 328.9401 -2604.4797 0 1617300 -2604.4803 -2604.4803 121.94468 -157.14564 204.48781 318.49188 -2604.4803 0 1617400 -2604.4803 -2604.4803 9.3106002 0.43104673 10.708104 16.79265 -2604.4803 0 1617500 -2604.4803 -2604.4803 -1.4655221 -6.3268058 -1.251409 3.1816484 -2604.4803 0 1617600 -2604.4803 -2604.4803 -0.55748388 -0.40158935 -0.0043024018 -1.2665599 -2604.4803 0 1617700 -2604.4803 -2604.4803 0.25980146 0.93705465 -0.703404 0.54575374 -2604.4803 0 1617800 -2604.4803 -2604.4803 -0.00096298276 0.010105002 0.00070377954 -0.013697729 -2604.4803 0 1617893 -2604.4803 -2604.4803 0.00021508463 0.0001768301 0.00029970774 0.00016871603 -2604.4803 0 Loop time of 1.22453 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.42444563 -2604.48033221 -2604.48033221 Force two-norm initial, final = 16.9972 2.58962e-07 Force max component initial, final = 14.2737 2.00136e-07 Final line search alpha, max atom move = 1 2.00136e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8933 | 0.8933 | 0.8933 | 0.0 | 72.95 Neigh | 0.17044 | 0.17044 | 0.17044 | 0.0 | 13.92 Comm | 0.051003 | 0.051003 | 0.051003 | 0.0 | 4.17 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.1089 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 178 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 : 1617893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617893 -2603.4538 -2603.4538 7854.3426 -5904.4364 7918.1904 21549.274 -2603.4538 0 1617900 -2603.4928 -2603.4928 -1537.8962 -1140.1002 -2864.7965 -608.79205 -2603.4928 0 1618000 -2603.5099 -2603.5099 153.70263 367.12604 -115.92607 209.90792 -2603.5099 0 1618100 -2603.5099 -2603.5099 -13.241062 -16.637614 -7.7539376 -15.331634 -2603.5099 0 1618200 -2603.5099 -2603.5099 0.6259329 0.23740794 2.2926389 -0.65224811 -2603.5099 0 1618300 -2603.51 -2603.51 -17.019652 -36.08361 -7.1506353 -7.8247109 -2603.51 0 1618400 -2603.51 -2603.51 -0.091025449 -0.23757141 -0.70795168 0.67244675 -2603.51 0 1618500 -2603.51 -2603.51 0.65605971 1.3051193 0.0062872702 0.65677257 -2603.51 0 1618600 -2603.51 -2603.51 -0.057341042 -0.89824362 0.59755796 0.12866253 -2603.51 0 1618649 -2603.51 -2603.51 -0.026739858 -0.034240846 -0.032282254 -0.013696475 -2603.51 0 Loop time of 1.29452 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.45378744 -2603.50995081 -2603.50995081 Force two-norm initial, final = 16.6268 4.84226e-05 Force max component initial, final = 14.3917 2.28766e-05 Final line search alpha, max atom move = 1 2.28766e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92391 | 0.92391 | 0.92391 | 0.0 | 71.37 Neigh | 0.19697 | 0.19697 | 0.19697 | 0.0 | 15.22 Comm | 0.054809 | 0.054809 | 0.054809 | 0.0 | 4.23 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.06 Other | | 0.1178 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 180 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 : 1618649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618649 -2602.6012 -2602.6012 6880.6938 -4762.6019 6406.734 18997.949 -2602.6012 0 1618700 -2602.6442 -2602.6442 866.90251 -403.36936 1194.1909 1809.886 -2602.6442 0 1618800 -2602.6457 -2602.6457 44.806589 19.180259 -151.86061 267.10012 -2602.6457 0 1618900 -2602.6457 -2602.6457 8.0446355 24.405925 -8.8900977 8.6180797 -2602.6457 0 1619000 -2602.6457 -2602.6457 -4.2976101 -4.4670626 -5.1962114 -3.2295564 -2602.6457 0 1619100 -2602.6457 -2602.6457 -0.66419454 -0.97521203 -0.73657222 -0.28079936 -2602.6457 0 1619200 -2602.6457 -2602.6457 -0.17747479 -0.57061951 -0.27799708 0.31619221 -2602.6457 0 1619282 -2602.6457 -2602.6457 -0.45211399 0.026037685 -0.15113534 -1.2312443 -2602.6457 0 Loop time of 1.113 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2602.60122485 -2602.64570818 -2602.64570818 Force two-norm initial, final = 14.4849 0.00091431 Force max component initial, final = 12.6911 0.000822467 Final line search alpha, max atom move = 1 0.000822467 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79428 | 0.79428 | 0.79428 | 0.0 | 71.36 Neigh | 0.16786 | 0.16786 | 0.16786 | 0.0 | 15.08 Comm | 0.047122 | 0.047122 | 0.047122 | 0.0 | 4.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.1029 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 166 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 : 1619282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619282 -2601.924 -2601.924 5642.1231 -3322.629 4920.4615 15328.537 -2601.924 0 1619300 -2601.9486 -2601.9486 737.28342 1584.7089 887.19333 -260.052 -2601.9486 0 1619400 -2601.9527 -2601.9527 19.706464 -15.020843 97.185172 -23.044937 -2601.9527 0 1619500 -2601.9527 -2601.9527 -34.311745 -11.972473 -64.759515 -26.203247 -2601.9527 0 1619600 -2601.9527 -2601.9527 -5.7057347 -3.1938305 -2.3250811 -11.598292 -2601.9527 0 1619700 -2601.9527 -2601.9527 1.3961655 2.9192836 -0.97196513 2.241178 -2601.9527 0 1619800 -2601.9527 -2601.9527 -0.26349649 -0.45837409 -0.014904014 -0.31721135 -2601.9527 0 1619900 -2601.9527 -2601.9527 0.0011062442 -0.0053291621 -0.0063927913 0.015040686 -2601.9527 0 1620000 -2601.9527 -2601.9527 6.044381e-05 0.002501466 0.00055544279 -0.0028755774 -2601.9527 0 1620100 -2601.9527 -2601.9527 -2.0851004e-07 -2.6110658e-07 -1.5132542e-07 -2.1309812e-07 -2601.9527 0 1620118 -2601.9527 -2601.9527 3.0087877e-07 2.3837527e-07 2.8738896e-07 3.7687207e-07 -2601.9527 0 Loop time of 1.46126 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.9240072 -2601.95274181 -2601.95274181 Force two-norm initial, final = 11.5585 3.89041e-10 Force max component initial, final = 10.2423 2.51813e-10 Final line search alpha, max atom move = 1 2.51813e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 72.45 Neigh | 0.20253 | 0.20253 | 0.20253 | 0.0 | 13.86 Comm | 0.060966 | 0.060966 | 0.060966 | 0.0 | 4.17 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.06 Other | | 0.1379 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 195 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 : 1620118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620118 -2601.4504 -2601.4504 3841.1479 -2443.2334 3251.2916 10715.386 -2601.4504 0 1620200 -2601.4642 -2601.4642 311.59517 424.64045 18.735822 491.40924 -2601.4642 0 1620300 -2601.4646 -2601.4646 8.0510869 14.608809 -4.9103167 14.454768 -2601.4646 0 1620400 -2601.4646 -2601.4646 -3.1357267 -1.5796592 -4.8778181 -2.9497027 -2601.4646 0 1620500 -2601.4646 -2601.4646 0.32850903 0.49528004 0.017097373 0.47314968 -2601.4646 0 1620600 -2601.4646 -2601.4646 0.19922673 0.28002839 0.20806459 0.10958721 -2601.4646 0 1620700 -2601.4646 -2601.4646 0.00025834338 -0.00071033771 0.00019733495 0.0012880329 -2601.4646 0 1620800 -2601.4646 -2601.4646 0.00024940093 3.7349834e-05 0.00057004319 0.00014080978 -2601.4646 0 1620900 -2601.4646 -2601.4646 -3.601436e-07 -7.8575739e-07 -1.5629078e-06 1.2682344e-06 -2601.4646 0 1620917 -2601.4646 -2601.4646 1.5850314e-09 -3.3125526e-08 7.2603201e-08 -3.472258e-08 -2601.4646 0 Loop time of 1.28802 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.4503669 -2601.46459219 -2601.46459219 Force two-norm initial, final = 8.06166 9.96793e-11 Force max component initial, final = 7.16123 4.85273e-11 Final line search alpha, max atom move = 1 4.85273e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96244 | 0.96244 | 0.96244 | 0.0 | 74.72 Neigh | 0.15159 | 0.15159 | 0.15159 | 0.0 | 11.77 Comm | 0.052636 | 0.052636 | 0.052636 | 0.0 | 4.09 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.1204 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 144 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 : 1620917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620917 -2601.1943 -2601.1943 2073.9258 -1321.4011 1711.7772 5831.4014 -2601.1943 0 1621000 -2601.1986 -2601.1986 140.23252 355.94103 111.40446 -46.647942 -2601.1986 0 1621100 -2601.1986 -2601.1986 35.176217 2.5508879 78.695828 24.281935 -2601.1986 0 1621200 -2601.1986 -2601.1986 9.7884638 8.7170221 12.506142 8.1422275 -2601.1986 0 1621300 -2601.1986 -2601.1986 -0.36897595 -0.81848727 -0.26595292 -0.022487666 -2601.1986 0 1621400 -2601.1986 -2601.1986 -0.57273467 -1.0099254 -0.050008393 -0.65827022 -2601.1986 0 1621500 -2601.1986 -2601.1986 -0.41410712 -0.26098464 0.012981476 -0.9943182 -2601.1986 0 1621532 -2601.1986 -2601.1986 -0.30592048 0.084670967 -0.66267448 -0.33975793 -2601.1986 0 Loop time of 0.934386 on 1 procs for 615 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 = -2601.19433744 -2601.19860806 -2601.19860806 Force two-norm initial, final = 4.37567 0.000722158 Force max component initial, final = 3.89773 0.000442963 Final line search alpha, max atom move = 1 0.000442963 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70033 | 0.70033 | 0.70033 | 0.0 | 74.95 Neigh | 0.11049 | 0.11049 | 0.11049 | 0.0 | 11.82 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 4.12 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.08438 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 114 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 : 1621532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621532 -2601.1607 -2601.1607 470.66737 -127.03219 502.16056 1036.8737 -2601.1607 0 1621600 -2601.1608 -2601.1608 -12.402788 -42.464988 14.261701 -9.0050776 -2601.1608 0 1621700 -2601.1608 -2601.1608 1.7909551 -0.50445056 4.4892216 1.3880942 -2601.1608 0 1621759 -2601.1608 -2601.1608 0.015202806 0.21662313 -0.20749969 0.036484979 -2601.1608 0 Loop time of 0.49939 on 1 procs for 227 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 = -2601.16069037 -2601.16080517 -2601.16080517 Force two-norm initial, final = 0.803605 0.000425254 Force max component initial, final = 0.693103 0.000144805 Final line search alpha, max atom move = 1 0.000144805 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33435 | 0.33435 | 0.33435 | 0.0 | 66.95 Neigh | 0.096075 | 0.096075 | 0.096075 | 0.0 | 19.24 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 4.34 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.06 Other | | 0.04694 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 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 : 1621759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621759 -2601.3502 -2601.3502 -1603.4916 628.73327 -1250.4603 -4188.7478 -2601.3502 0 1621800 -2601.3522 -2601.3522 -433.55661 -469.79137 -664.85045 -166.02802 -2601.3522 0 1621900 -2601.3523 -2601.3523 -39.810859 -48.980284 7.4028282 -77.855122 -2601.3523 0 1622000 -2601.3523 -2601.3523 -0.92847135 -2.0191048 -0.0060968961 -0.76021232 -2601.3523 0 1622100 -2601.3523 -2601.3523 0.041097653 -0.10381066 0.36068874 -0.13358513 -2601.3523 0 1622200 -2601.3523 -2601.3523 -0.0010011171 0.0010020431 -0.010141703 0.0061363081 -2601.3523 0 1622300 -2601.3523 -2601.3523 -0.000780616 -0.00074967469 -0.00061712444 -0.00097504886 -2601.3523 0 1622400 -2601.3523 -2601.3523 3.3604423e-06 5.1131591e-05 1.8854355e-05 -5.9904619e-05 -2601.3523 0 1622479 -2601.3523 -2601.3523 -8.932224e-08 -1.0249685e-07 -3.4767645e-08 -1.3070223e-07 -2601.3523 0 Loop time of 1.08455 on 1 procs for 720 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.3501866 -2601.35231299 -2601.35231299 Force two-norm initial, final = 3.09632 2.24521e-10 Force max component initial, final = 2.80003 8.73702e-11 Final line search alpha, max atom move = 1 8.73702e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8363 | 0.8363 | 0.8363 | 0.0 | 77.11 Neigh | 0.10488 | 0.10488 | 0.10488 | 0.0 | 9.67 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 3.95 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.09975 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622479 -2601.7596 -2601.7596 -3059.5581 2039.6418 -2568.6413 -8649.6749 -2601.7596 0 1622500 -2601.7683 -2601.7683 -348.33516 20.87253 -887.78609 -178.09192 -2601.7683 0 1622600 -2601.7693 -2601.7693 63.556617 87.002781 39.264158 64.402914 -2601.7693 0 1622700 -2601.7694 -2601.7694 -3.7130933 -20.978376 12.245465 -2.4063698 -2601.7694 0 1622800 -2601.7694 -2601.7694 -1.6571328 -2.4531869 -2.9175488 0.39933725 -2601.7694 0 1622900 -2601.7694 -2601.7694 -0.35531524 0.39291373 -0.40729064 -1.0515688 -2601.7694 0 Loop time of 0.744779 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2601.75963228 -2601.7693974 -2601.7693974 Force two-norm initial, final = 6.50121 0.0010285 Force max component initial, final = 5.78167 0.000702908 Final line search alpha, max atom move = 1 0.000702908 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5032 | 0.5032 | 0.5032 | 0.0 | 67.56 Neigh | 0.14703 | 0.14703 | 0.14703 | 0.0 | 19.74 Comm | 0.032065 | 0.032065 | 0.032065 | 0.0 | 4.31 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.06197 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 145 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 : 1622900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622900 -2602.377 -2602.377 -4585.702 3026.4515 -3947.9647 -12835.593 -2602.377 0 1623000 -2602.399 -2602.399 9.6621091 -13.377151 10.880311 31.483167 -2602.399 0 1623100 -2602.3991 -2602.3991 -88.801992 -178.03713 -63.889318 -24.47953 -2602.3991 0 1623200 -2602.3991 -2602.3991 -0.081172085 0.19310703 0.87964883 -1.3162721 -2602.3991 0 1623300 -2602.3991 -2602.3991 -0.032024191 0.028287056 -0.053869153 -0.070490476 -2602.3991 0 1623400 -2602.3991 -2602.3991 -0.022007229 -0.032146149 0.020218676 -0.054094215 -2602.3991 0 1623500 -2602.3991 -2602.3991 -0.0016235868 -0.0021322771 -0.0016670923 -0.0010713911 -2602.3991 0 1623600 -2602.3991 -2602.3991 -0.00025703073 -0.00049014841 1.4166186e-05 -0.00029510997 -2602.3991 0 1623625 -2602.3991 -2602.3991 -3.8192571e-06 2.0965105e-05 8.5366577e-06 -4.0959533e-05 -2602.3991 0 Loop time of 1.14368 on 1 procs for 725 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 = -2602.37704786 -2602.3990846 -2602.3990846 Force two-norm initial, final = 9.6771 6.68638e-08 Force max component initial, final = 8.57866 2.7376e-08 Final line search alpha, max atom move = 1 2.7376e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86458 | 0.86458 | 0.86458 | 0.0 | 75.60 Neigh | 0.12564 | 0.12564 | 0.12564 | 0.0 | 10.99 Comm | 0.045853 | 0.045853 | 0.045853 | 0.0 | 4.01 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.1067 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 132 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 : 1623625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623625 -2603.1772 -2603.1772 -6018.6418 3820.4866 -5352.3927 -16524.019 -2603.1772 0 1623700 -2603.2134 -2603.2134 161.26618 204.44718 -359.59691 638.94826 -2603.2134 0 1623800 -2603.2141 -2603.2141 7.2087505 6.2389986 6.4095036 8.9777493 -2603.2141 0 1623900 -2603.2141 -2603.2141 -2.6909487 -4.0357016 -1.4986164 -2.538528 -2603.2141 0 1624000 -2603.2141 -2603.2141 -2.8796218 -4.9486231 -2.8269952 -0.86324702 -2603.2141 0 1624100 -2603.2141 -2603.2141 -2.485286 -3.3197761 -2.95525 -1.1808319 -2603.2141 0 1624200 -2603.2141 -2603.2141 -0.0091702221 -0.072023337 0.071761886 -0.027249215 -2603.2141 0 1624300 -2603.2141 -2603.2141 -0.0034816266 0.0026425101 -0.038636208 0.025548818 -2603.2141 0 1624400 -2603.2141 -2603.2141 -6.1898701e-07 -5.0097445e-06 2.120256e-06 1.0325274e-06 -2603.2141 0 1624488 -2603.2141 -2603.2141 3.9822246e-08 1.6278963e-08 3.9552119e-08 6.3635655e-08 -2603.2141 0 Loop time of 1.30936 on 1 procs for 863 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 = -2603.17724866 -2603.21413392 -2603.21413392 Force two-norm initial, final = 12.4914 6.16799e-11 Force max component initial, final = 11.0419 4.2525e-11 Final line search alpha, max atom move = 1 4.2525e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 77.14 Neigh | 0.12849 | 0.12849 | 0.12849 | 0.0 | 9.81 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 3.97 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.1179 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 129 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 : 1624488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624488 -2604.1137 -2604.1137 -6670.579 5010.5208 -6532.9383 -18489.32 -2604.1137 0 1624500 -2604.1539 -2604.1539 -167.32799 -1089.4498 646.95962 -59.493779 -2604.1539 0 1624600 -2604.1628 -2604.1628 -158.6782 -339.97894 8.6553723 -144.71104 -2604.1628 0 1624700 -2604.163 -2604.163 -58.297255 48.421582 -221.07404 -2.2393029 -2604.163 0 1624800 -2604.163 -2604.163 2.3491056 -0.75897184 7.7773553 0.028933499 -2604.163 0 1624900 -2604.163 -2604.163 -0.53948185 -0.84883954 0.32626111 -1.0958671 -2604.163 0 1624935 -2604.163 -2604.163 0.14590612 0.24574768 0.12533709 0.066633597 -2604.163 0 Loop time of 0.809356 on 1 procs for 447 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 = -2604.1136863 -2604.16301294 -2604.16301294 Force two-norm initial, final = 14.2298 0.00030522 Force max component initial, final = 12.3524 0.000164119 Final line search alpha, max atom move = 1 0.000164119 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53141 | 0.53141 | 0.53141 | 0.0 | 65.66 Neigh | 0.17574 | 0.17574 | 0.17574 | 0.0 | 21.71 Comm | 0.036125 | 0.036125 | 0.036125 | 0.0 | 4.46 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.05 Other | | 0.06555 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 182 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 : 1624935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624935 -2605.1007 -2605.1007 -7043.9398 6072.4975 -7796.6051 -19407.712 -2605.1007 0 1625000 -2605.1535 -2605.1535 -148.28804 26.992616 -207.37272 -264.484 -2605.1535 0 1625100 -2605.1542 -2605.1542 -129.96103 -25.637791 -214.82839 -149.41692 -2605.1542 0 1625200 -2605.1542 -2605.1542 -43.957849 -36.592779 -22.205668 -73.0751 -2605.1542 0 1625300 -2605.1542 -2605.1542 10.474259 12.128236 9.7140611 9.5804794 -2605.1542 0 1625400 -2605.1542 -2605.1542 0.76515101 0.87365325 0.66613739 0.75566237 -2605.1542 0 1625500 -2605.1542 -2605.1542 -0.0094032923 -0.01184706 -0.01625116 -0.00011165676 -2605.1542 0 1625600 -2605.1542 -2605.1542 -0.00069368665 9.6736808e-05 -0.001332872 -0.00084492473 -2605.1542 0 1625687 -2605.1542 -2605.1542 -0.00014402727 -0.00016443769 -0.00016913576 -9.8508354e-05 -2605.1542 0 Loop time of 1.27175 on 1 procs for 752 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 = -2605.10065412 -2605.15420235 -2605.15420235 Force two-norm initial, final = 15.2612 1.7347e-07 Force max component initial, final = 12.9627 1.12951e-07 Final line search alpha, max atom move = 1 1.12951e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92887 | 0.92887 | 0.92887 | 0.0 | 73.04 Neigh | 0.18884 | 0.18884 | 0.18884 | 0.0 | 14.85 Comm | 0.050621 | 0.050621 | 0.050621 | 0.0 | 3.98 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.06 Other | | 0.1026 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62796 ave 62796 max 62796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62796 Ave neighs/atom = 541.345 Neighbor list builds = 198 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 : 1625687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625687 -2605.9939 -2605.9939 -6205.8963 7320.6991 -8698.261 -17240.127 -2605.9939 0 1625700 -2606.0287 -2606.0287 444.14342 1698.6963 -277.5542 -88.711801 -2606.0287 0 1625800 -2606.0368 -2606.0368 27.836399 -18.395099 106.23034 -4.3260441 -2606.0368 0 1625900 -2606.0368 -2606.0368 -7.1245803 -3.9141768 25.443042 -42.902606 -2606.0368 0 1626000 -2606.0368 -2606.0368 -38.075768 -51.300754 37.039658 -99.966207 -2606.0368 0 1626100 -2606.0368 -2606.0368 2.5043429 0.81859921 2.8605757 3.8338538 -2606.0368 0 1626200 -2606.0368 -2606.0368 0.37770056 -0.33161079 1.0265843 0.43812814 -2606.0368 0 1626300 -2606.0368 -2606.0368 -0.049845407 -0.13390256 -0.64859881 0.63296515 -2606.0368 0 1626379 -2606.0368 -2606.0368 0.1288596 0.19684136 -0.065918173 0.25565562 -2606.0368 0 Loop time of 1.20878 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.99385286 -2606.03680311 -2606.03680311 Force two-norm initial, final = 14.3955 0.000235505 Force max component initial, final = 11.5119 0.000170722 Final line search alpha, max atom move = 1 0.000170722 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8554 | 0.8554 | 0.8554 | 0.0 | 70.77 Neigh | 0.19397 | 0.19397 | 0.19397 | 0.0 | 16.05 Comm | 0.051055 | 0.051055 | 0.051055 | 0.0 | 4.22 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.1074 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 186 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 : 1626379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626379 -2606.5806 -2606.5806 -3988.5237 8348.341 -9147.2751 -11166.637 -2606.5806 0 1626400 -2606.5975 -2606.5975 1546.275 2460.7919 530.97006 1647.0629 -2606.5975 0 1626500 -2606.5994 -2606.5994 73.12133 35.794008 199.43307 -15.863084 -2606.5994 0 1626600 -2606.5995 -2606.5995 28.99176 12.242956 32.124499 42.607826 -2606.5995 0 1626700 -2606.5995 -2606.5995 -1.0936664 -0.79845251 -0.7891649 -1.6933818 -2606.5995 0 1626800 -2606.5995 -2606.5995 -0.02180938 0.25721732 1.6602841 -1.9829296 -2606.5995 0 1626900 -2606.5995 -2606.5995 -0.019367447 0.018137361 -0.00077961498 -0.075460087 -2606.5995 0 1626936 -2606.5995 -2606.5995 -0.031688227 0.11553755 -0.41824958 0.20764735 -2606.5995 0 Loop time of 0.898929 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.58063338 -2606.5994678 -2606.5994678 Force two-norm initial, final = 11.4542 0.000326739 Force max component initial, final = 7.4548 0.000279239 Final line search alpha, max atom move = 1 0.000279239 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63429 | 0.63429 | 0.63429 | 0.0 | 70.56 Neigh | 0.15166 | 0.15166 | 0.15166 | 0.0 | 16.87 Comm | 0.037892 | 0.037892 | 0.037892 | 0.0 | 4.22 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.06 Other | | 0.07446 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 1626936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626936 -2606.612 -2606.612 7.0600794 9276.2496 -8803.3631 -451.70631 -2606.612 0 1627000 -2606.6134 -2606.6134 -21.76413 -26.657201 -41.469871 2.8346817 -2606.6134 0 1627100 -2606.6134 -2606.6134 1.8133528 2.4240999 5.5350864 -2.519128 -2606.6134 0 1627200 -2606.6134 -2606.6134 2.473262 4.8179628 2.4277423 0.17408097 -2606.6134 0 1627300 -2606.6134 -2606.6134 0.52001186 0.9086161 0.62627329 0.025146189 -2606.6134 0 1627400 -2606.6134 -2606.6134 0.0030210926 0.0011975011 0.003974727 0.0038910497 -2606.6134 0 1627500 -2606.6134 -2606.6134 0.0016520583 0.0030632217 -0.00044745439 0.0023404076 -2606.6134 0 1627513 -2606.6134 -2606.6134 -0.0011156512 -0.0034321035 -6.3025737e-05 0.00014817554 -2606.6134 0 Loop time of 0.799112 on 1 procs for 577 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 = -2606.61196825 -2606.61335776 -2606.61335776 Force two-norm initial, final = 8.5425 2.32528e-06 Force max component initial, final = 6.19195 2.29042e-06 Final line search alpha, max atom move = 1 2.29042e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65619 | 0.65619 | 0.65619 | 0.0 | 82.12 Neigh | 0.036 | 0.036 | 0.036 | 0.0 | 4.50 Comm | 0.030247 | 0.030247 | 0.030247 | 0.0 | 3.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.07601 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627513 -2605.9035 -2605.9035 5255.0943 9327.4041 -7692.9303 14130.809 -2605.9035 0 1627600 -2605.9303 -2605.9303 -534.43964 -726.76276 -480.40881 -396.14734 -2605.9303 0 1627700 -2605.9305 -2605.9305 -20.164423 -34.032256 19.53223 -45.993245 -2605.9305 0 1627800 -2605.9305 -2605.9305 -6.2901018 -12.888718 -6.2729506 0.29136346 -2605.9305 0 1627900 -2605.9305 -2605.9305 -1.9440641 -2.6142794 -2.7730846 -0.44482838 -2605.9305 0 1628000 -2605.9305 -2605.9305 -3.6057914 -2.8961789 -2.1948725 -5.7263229 -2605.9305 0 1628100 -2605.9305 -2605.9305 -1.0085843 -0.38347108 -0.78173798 -1.8605437 -2605.9305 0 1628188 -2605.9305 -2605.9305 -0.34020944 -0.19511192 -0.59245507 -0.23306133 -2605.9305 0 Loop time of 1.44637 on 1 procs for 675 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 = -2605.90353785 -2605.93050755 -2605.93050755 Force two-norm initial, final = 12.8778 0.000594514 Force max component initial, final = 9.43239 0.000395613 Final line search alpha, max atom move = 1 0.000395613 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 72.66 Neigh | 0.19795 | 0.19795 | 0.19795 | 0.0 | 13.69 Comm | 0.056636 | 0.056636 | 0.056636 | 0.0 | 3.92 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.11 Other | | 0.1391 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 161 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 : 1628188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628188 -2604.4717 -2604.4717 10729.296 8424.0177 -5917.9468 29681.817 -2604.4717 0 1628200 -2604.5589 -2604.5589 1500.065 1322.8054 104.84733 3072.5423 -2604.5589 0 1628300 -2604.5797 -2604.5797 196.54188 -719.33806 1084.8964 224.06727 -2604.5797 0 1628400 -2604.5801 -2604.5801 -28.714257 51.108173 -38.521565 -98.72938 -2604.5801 0 1628500 -2604.5801 -2604.5801 -9.4057091 -0.67293903 -14.902668 -12.641521 -2604.5801 0 1628600 -2604.5801 -2604.5801 -0.704281 -0.41309981 -0.70021795 -0.99952522 -2604.5801 0 1628700 -2604.5801 -2604.5801 0.05229617 0.32515995 0.80549752 -0.97376896 -2604.5801 0 1628800 -2604.5801 -2604.5801 -0.021284131 0.086402848 -0.034823103 -0.11543214 -2604.5801 0 1628900 -2604.5801 -2604.5801 -4.3549836e-05 0.00019507494 -0.00010148631 -0.00022423814 -2604.5801 0 1629000 -2604.5801 -2604.5801 -3.9650915e-08 7.6596121e-07 -6.2837601e-07 -2.5653794e-07 -2604.5801 0 1629075 -2604.5801 -2604.5801 1.8892781e-06 7.1625091e-07 2.6897655e-06 2.2618178e-06 -2604.5801 0 Loop time of 1.93622 on 1 procs for 887 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 = -2604.4717144 -2604.58007418 -2604.58007418 Force two-norm initial, final = 22.1629 2.40053e-09 Force max component initial, final = 19.8161 1.79659e-09 Final line search alpha, max atom move = 1 1.79659e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3963 | 1.3963 | 1.3963 | 0.0 | 72.11 Neigh | 0.24761 | 0.24761 | 0.24761 | 0.0 | 12.79 Comm | 0.094267 | 0.094267 | 0.094267 | 0.0 | 4.87 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.06 Other | | 0.1967 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 187 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 : 1629075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629075 -2602.5468 -2602.5468 15022.605 6640.1543 -3972.1706 42399.831 -2602.5468 0 1629100 -2602.7361 -2602.7361 -3548.7961 -6693.2442 -2851.1968 -1101.9472 -2602.7361 0 1629200 -2602.7533 -2602.7533 -26.738483 -231.92904 111.65062 40.062967 -2602.7533 0 1629300 -2602.7536 -2602.7536 -45.63149 20.855375 -80.10365 -77.646196 -2602.7536 0 1629400 -2602.7536 -2602.7536 3.7558679 -12.845935 22.884075 1.2294636 -2602.7536 0 1629500 -2602.7536 -2602.7536 -12.987541 -1.0757111 -11.351535 -26.535376 -2602.7536 0 1629600 -2602.7536 -2602.7536 -0.5371538 -0.24712435 -2.170508 0.80617099 -2602.7536 0 1629700 -2602.7536 -2602.7536 0.48804858 2.4336346 -0.77873685 -0.19075198 -2602.7536 0 1629800 -2602.7536 -2602.7536 -0.10906934 -0.16480397 -0.19497621 0.032572151 -2602.7536 0 1629900 -2602.7536 -2602.7536 -4.4760827e-06 -1.121949e-05 3.0655952e-06 -5.2743534e-06 -2602.7536 0 1629947 -2602.7536 -2602.7536 -5.5420294e-07 1.9452542e-06 -1.9011981e-06 -1.7066649e-06 -2602.7536 0 Loop time of 1.98518 on 1 procs for 872 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 = -2602.54678374 -2602.75357953 -2602.75357953 Force two-norm initial, final = 30.5114 2.19394e-09 Force max component initial, final = 28.3166 1.29983e-09 Final line search alpha, max atom move = 1 1.29983e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3668 | 1.3668 | 1.3668 | 0.0 | 68.85 Neigh | 0.33501 | 0.33501 | 0.33501 | 0.0 | 16.88 Comm | 0.088077 | 0.088077 | 0.088077 | 0.0 | 4.44 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.06 Other | | 0.1939 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 234 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 : 1629947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629947 -2600.4278 -2600.4278 17373.59 4408.8399 -2347.8256 50059.757 -2600.4278 0 1630000 -2600.6924 -2600.6924 -2208.8393 -286.30084 -4951.108 -1389.1092 -2600.6924 0 1630100 -2600.7012 -2600.7012 -325.57061 420.90769 -540.21765 -857.40186 -2600.7012 0 1630200 -2600.7012 -2600.7012 2.2208703 -83.352313 215.33285 -125.31792 -2600.7012 0 1630300 -2600.7013 -2600.7013 40.109065 -1.3308841 40.605675 81.052404 -2600.7013 0 1630400 -2600.7013 -2600.7013 -3.4585884 -5.6600994 3.2640451 -7.9797109 -2600.7013 0 1630500 -2600.7013 -2600.7013 0.67976131 -0.2155807 0.80031459 1.45455 -2600.7013 0 1630600 -2600.7013 -2600.7013 0.070227241 0.095789114 0.06422997 0.050662638 -2600.7013 0 1630700 -2600.7013 -2600.7013 -0.0032910562 0.028214112 0.016089462 -0.054176743 -2600.7013 0 1630719 -2600.7013 -2600.7013 0.0028799771 0.067011118 -0.060399797 0.0020286111 -2600.7013 0 Loop time of 1.69853 on 1 procs for 772 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 = -2600.42777624 -2600.70125265 -2600.70125265 Force two-norm initial, final = 35.6092 6.05171e-05 Force max component initial, final = 33.4483 4.48047e-05 Final line search alpha, max atom move = 1 4.48047e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 69.94 Neigh | 0.27232 | 0.27232 | 0.27232 | 0.0 | 16.03 Comm | 0.069988 | 0.069988 | 0.069988 | 0.0 | 4.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.06 Other | | 0.1671 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 204 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 : 1630719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630719 -2598.3391 -2598.3391 17671.441 1928.0847 -1193.7666 52280.006 -2598.3391 0 1630800 -2598.6267 -2598.6267 -2280.4664 1740.9572 -2292.8142 -6289.5421 -2598.6267 0 1630900 -2598.6293 -2598.6293 -142.73025 -373.66134 -7.7695211 -46.759881 -2598.6293 0 1631000 -2598.6293 -2598.6293 -31.818663 -66.538489 -19.169071 -9.7484285 -2598.6293 0 1631100 -2598.6293 -2598.6293 2.8262857 2.9828394 2.4483728 3.047645 -2598.6293 0 1631200 -2598.6293 -2598.6293 0.01852267 0.0058932595 0.078095122 -0.028420371 -2598.6293 0 1631208 -2598.6293 -2598.6293 0.077675716 -0.067953274 0.34072078 -0.039740361 -2598.6293 0 Loop time of 1.83631 on 1 procs for 489 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 = -2598.33907992 -2598.62932729 -2598.62932729 Force two-norm initial, final = 37.0205 0.000247519 Force max component initial, final = 34.9517 0.000227916 Final line search alpha, max atom move = 1 0.000227916 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 67.10 Neigh | 0.3512 | 0.3512 | 0.3512 | 0.0 | 19.13 Comm | 0.0845 | 0.0845 | 0.0845 | 0.0 | 4.60 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.1676 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 184 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 : 1631208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631208 -2596.4063 -2596.4063 16874.443 163.79759 -412.88198 50872.414 -2596.4063 0 1631300 -2596.6749 -2596.6749 408.59988 818.47961 -292.18125 699.50127 -2596.6749 0 1631400 -2596.6757 -2596.6757 134.18599 -27.297078 -89.539286 519.39432 -2596.6757 0 1631500 -2596.6757 -2596.6757 -7.8622895 8.9534965 -21.784572 -10.755793 -2596.6757 0 1631600 -2596.6757 -2596.6757 -4.7368228 0.36673076 -0.51585848 -14.061341 -2596.6757 0 1631700 -2596.6757 -2596.6757 -0.043260878 0.57148896 -0.097383761 -0.60388783 -2596.6757 0 1631800 -2596.6757 -2596.6757 -0.22290251 -0.075088019 -0.2267933 -0.3668262 -2596.6757 0 1631900 -2596.6757 -2596.6757 0.0058013567 0.22036736 -0.035796538 -0.16716675 -2596.6757 0 1632000 -2596.6757 -2596.6757 -2.6533399e-05 -7.283456e-05 -4.4680998e-05 3.7915361e-05 -2596.6757 0 1632045 -2596.6757 -2596.6757 5.2315138e-06 1.349999e-05 4.7163713e-05 -4.4969162e-05 -2596.6757 0 Loop time of 2.7769 on 1 procs for 837 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 = -2596.40629952 -2596.67573045 -2596.67573045 Force two-norm initial, final = 35.9466 4.98158e-08 Force max component initial, final = 34.0312 3.15673e-08 Final line search alpha, max atom move = 1 3.15673e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9856 | 1.9856 | 1.9856 | 0.0 | 71.50 Neigh | 0.51092 | 0.51092 | 0.51092 | 0.0 | 18.40 Comm | 0.081312 | 0.081312 | 0.081312 | 0.0 | 2.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.04 Other | | 0.1978 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 210 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 : 1632045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632045 -2594.6829 -2594.6829 15327.697 -892.87093 -113.77658 46989.738 -2594.6829 0 1632100 -2594.9014 -2594.9014 -2559.7755 -2117.1962 -2770.1448 -2791.9854 -2594.9014 0 1632200 -2594.9108 -2594.9108 91.476371 558.62048 -589.52719 305.33582 -2594.9108 0 1632300 -2594.9109 -2594.9109 0.19366386 -19.398476 28.920722 -8.941255 -2594.9109 0 1632400 -2594.9109 -2594.9109 -12.714466 -13.819687 -7.5711942 -16.752517 -2594.9109 0 1632500 -2594.9109 -2594.9109 -0.56899711 -3.6403399 -2.5386941 4.4720427 -2594.9109 0 1632600 -2594.9109 -2594.9109 1.4100387 3.2520682 -1.1358841 2.113932 -2594.9109 0 1632700 -2594.9109 -2594.9109 -0.0016721794 -0.07572205 -0.10422129 0.1749268 -2594.9109 0 1632800 -2594.9109 -2594.9109 -0.0025907295 -0.0024247105 -0.0023159124 -0.0030315655 -2594.9109 0 1632881 -2594.9109 -2594.9109 1.0695736e-07 1.5429927e-06 -3.9820794e-06 2.7599587e-06 -2594.9109 0 Loop time of 2.15194 on 1 procs for 836 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 = -2594.68291604 -2594.91093622 -2594.91093622 Force two-norm initial, final = 33.1744 3.9921e-09 Force max component initial, final = 31.4528 2.66678e-09 Final line search alpha, max atom move = 1 2.66678e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4565 | 1.4565 | 1.4565 | 0.0 | 67.69 Neigh | 0.44147 | 0.44147 | 0.44147 | 0.0 | 20.51 Comm | 0.066505 | 0.066505 | 0.066505 | 0.0 | 3.09 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.04 Other | | 0.1862 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 232 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 : 1632881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632881 -2593.1853 -2593.1853 13702.563 -1361.7238 193.14177 42276.271 -2593.1853 0 1632900 -2593.3438 -2593.3438 -6408.0172 -7001.0918 1130.1028 -13353.062 -2593.3438 0 1633000 -2593.3674 -2593.3674 -315.4673 -48.636486 -583.41134 -314.35406 -2593.3674 0 1633100 -2593.3678 -2593.3678 -13.38141 -4.8436976 -24.563464 -10.73707 -2593.3678 0 1633200 -2593.3678 -2593.3678 -0.17117344 -10.004997 -10.993186 20.484663 -2593.3678 0 1633300 -2593.3678 -2593.3678 -3.9171697 -1.74022 -3.6522599 -6.359029 -2593.3678 0 1633400 -2593.3678 -2593.3678 -1.0757987 0.81333984 -2.7610931 -1.279643 -2593.3678 0 1633500 -2593.3678 -2593.3678 0.084069646 0.019969433 -0.58120541 0.81344492 -2593.3678 0 1633600 -2593.3678 -2593.3678 0.033958455 0.31580404 -0.24386944 0.029940767 -2593.3678 0 1633632 -2593.3678 -2593.3678 0.00040259355 -0.0010316897 -0.0017107571 0.0039502274 -2593.3678 0 Loop time of 2.22506 on 1 procs for 751 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 = -2593.18529958 -2593.36777976 -2593.36777976 Force two-norm initial, final = 29.803 5.45721e-06 Force max component initial, final = 28.3139 2.64558e-06 Final line search alpha, max atom move = 1 2.64558e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 71.68 Neigh | 0.38019 | 0.38019 | 0.38019 | 0.0 | 17.09 Comm | 0.08626 | 0.08626 | 0.08626 | 0.0 | 3.88 Output | 0.015881 | 0.015881 | 0.015881 | 0.0 | 0.71 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.04 Other | | 0.147 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 209 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 : 1633632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633632 -2591.9165 -2591.9165 11492.371 -1928.8973 260.8073 36145.204 -2591.9165 0 1633700 -2592.047 -2592.047 -1123.4963 -2470.3518 -448.47054 -451.66671 -2592.047 0 1633800 -2592.0523 -2592.0523 71.212642 27.396313 107.93323 78.308388 -2592.0523 0 1633900 -2592.0524 -2592.0524 77.215579 91.962056 114.69416 24.990525 -2592.0524 0 1634000 -2592.0524 -2592.0524 -1.3335821 -1.308681 -1.5056631 -1.186402 -2592.0524 0 1634100 -2592.0524 -2592.0524 -1.7433362 -2.4288949 -1.4749755 -1.3261382 -2592.0524 0 1634129 -2592.0524 -2592.0524 0.41997513 0.09686955 0.61327667 0.54977916 -2592.0524 0 Loop time of 1.40543 on 1 procs for 497 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 = -2591.91652894 -2592.05236919 -2592.05236919 Force two-norm initial, final = 25.5049 0.0006563 Force max component initial, final = 24.2206 0.000411121 Final line search alpha, max atom move = 1 0.000411121 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98471 | 0.98471 | 0.98471 | 0.0 | 70.06 Neigh | 0.23512 | 0.23512 | 0.23512 | 0.0 | 16.73 Comm | 0.070728 | 0.070728 | 0.070728 | 0.0 | 5.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.04 Other | | 0.1142 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 173 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 : 1634129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634129 -2590.8623 -2590.8623 9412.7736 -2140.3743 151.73759 30226.958 -2590.8623 0 1634200 -2590.957 -2590.957 -21.232107 778.72995 -200.75265 -641.67362 -2590.957 0 1634300 -2590.9584 -2590.9584 -20.233747 -36.286787 -11.235706 -13.178748 -2590.9584 0 1634400 -2590.9584 -2590.9584 -3.4772161 40.154396 -43.591911 -6.994133 -2590.9584 0 1634500 -2590.9584 -2590.9584 10.330647 -5.2245986 21.00373 15.212811 -2590.9584 0 1634600 -2590.9584 -2590.9584 -1.9472073 -1.1591915 -3.4135368 -1.2688935 -2590.9584 0 1634700 -2590.9584 -2590.9584 -1.5233604 -2.6991982 -0.73643871 -1.1344444 -2590.9584 0 1634800 -2590.9584 -2590.9584 0.013989913 0.017316057 0.023450989 0.0012026923 -2590.9584 0 1634900 -2590.9584 -2590.9584 -0.0030319428 0.00040257593 -0.0038122367 -0.0056861675 -2590.9584 0 1635000 -2590.9584 -2590.9584 -4.8883333e-06 -6.4286179e-06 -3.5930751e-06 -4.643307e-06 -2590.9584 0 1635100 -2590.9584 -2590.9584 4.271946e-08 -2.2217985e-07 7.7820234e-08 2.72518e-07 -2590.9584 0 1635148 -2590.9584 -2590.9584 -6.7779258e-08 -1.3880155e-07 -1.6804871e-07 1.0351249e-07 -2590.9584 0 Loop time of 3.15489 on 1 procs for 1019 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 = -2590.86225045 -2590.95837677 -2590.95837677 Force two-norm initial, final = 21.3401 1.94967e-10 Force max component initial, final = 20.2642 1.127e-10 Final line search alpha, max atom move = 1 1.127e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4396 | 2.4396 | 2.4396 | 0.0 | 77.33 Neigh | 0.29282 | 0.29282 | 0.29282 | 0.0 | 9.28 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 4.66 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.04 Other | | 0.2739 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 176 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 : 1635148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635148 -2590.0129 -2590.0129 7691.666 -1790.6058 308.89583 24556.708 -2590.0129 0 1635200 -2590.074 -2590.074 -94.316927 -628.12947 1627.4905 -1282.3118 -2590.074 0 1635300 -2590.0769 -2590.0769 -49.60283 46.36907 -209.99643 14.818867 -2590.0769 0 1635400 -2590.0769 -2590.0769 6.7047027 36.970962 5.5117673 -22.368621 -2590.0769 0 1635500 -2590.0769 -2590.0769 -0.76512168 8.3254598 -5.1410793 -5.4797455 -2590.0769 0 1635600 -2590.0769 -2590.0769 -0.23580449 -0.38496906 -4.6343999 4.3119555 -2590.0769 0 1635700 -2590.0769 -2590.0769 0.30225712 0.17721626 0.24869016 0.48086493 -2590.0769 0 1635800 -2590.0769 -2590.0769 0.0034602576 0.0032942641 0.0038155562 0.0032709525 -2590.0769 0 1635900 -2590.0769 -2590.0769 -1.1876349e-06 -4.8461291e-06 -1.0327984e-06 2.3160228e-06 -2590.0769 0 1635997 -2590.0769 -2590.0769 3.98653e-07 4.8743719e-07 4.2782681e-07 2.8069501e-07 -2590.0769 0 Loop time of 2.8289 on 1 procs for 849 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 = -2590.01288746 -2590.07690912 -2590.07690912 Force two-norm initial, final = 17.3281 5.2005e-10 Force max component initial, final = 16.4693 3.27025e-10 Final line search alpha, max atom move = 1 3.27025e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0977 | 2.0977 | 2.0977 | 0.0 | 74.15 Neigh | 0.32258 | 0.32258 | 0.32258 | 0.0 | 11.40 Comm | 0.088253 | 0.088253 | 0.088253 | 0.0 | 3.12 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.03 Other | | 0.3192 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 152 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 : 1635997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635997 -2589.3585 -2589.3585 5716.6004 -1797.2518 187.15544 18759.898 -2589.3585 0 1636000 -2589.3658 -2589.3658 6921.2392 999.72469 -828.8958 20592.889 -2589.3658 0 1636100 -2589.3966 -2589.3966 -555.17978 -1034.7458 -464.07811 -166.7154 -2589.3966 0 1636200 -2589.3969 -2589.3969 3.6019338 -51.832722 107.55039 -44.911865 -2589.3969 0 1636300 -2589.3969 -2589.3969 4.0218182 15.743086 -6.399372 2.721741 -2589.3969 0 1636400 -2589.3969 -2589.3969 5.3894056 6.2865286 5.8170052 4.0646829 -2589.3969 0 1636500 -2589.3969 -2589.3969 0.09240622 0.11940113 0.040519577 0.11729795 -2589.3969 0 1636600 -2589.3969 -2589.3969 -0.0097118189 0.1529968 -0.015322688 -0.16680957 -2589.3969 0 1636700 -2589.3969 -2589.3969 -0.0051709627 -0.0031202179 -0.010665015 -0.001727655 -2589.3969 0 1636800 -2589.3969 -2589.3969 -3.5804097e-07 -1.1942039e-06 -9.725542e-07 1.0926352e-06 -2589.3969 0 1636807 -2589.3969 -2589.3969 5.6342146e-07 5.6757572e-07 6.242722e-07 4.9841645e-07 -2589.3969 0 Loop time of 2.28277 on 1 procs for 810 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 = -2589.35853362 -2589.39687471 -2589.39687471 Force two-norm initial, final = 13.2651 1.00447e-09 Force max component initial, final = 12.5858 4.18912e-10 Final line search alpha, max atom move = 1 4.18912e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6074 | 1.6074 | 1.6074 | 0.0 | 70.41 Neigh | 0.36242 | 0.36242 | 0.36242 | 0.0 | 15.88 Comm | 0.080936 | 0.080936 | 0.080936 | 0.0 | 3.55 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.04 Other | | 0.2308 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 218 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 : 1636807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636807 -2588.8898 -2588.8898 4147.7313 -1195.6411 135.36193 13503.473 -2588.8898 0 1636900 -2588.9098 -2588.9098 441.53108 250.45323 232.03928 842.10074 -2588.9098 0 1637000 -2588.9099 -2588.9099 83.020383 123.72673 12.946074 112.38834 -2588.9099 0 1637100 -2588.9099 -2588.9099 -15.417643 -29.907522 -7.9392699 -8.4061383 -2588.9099 0 1637200 -2588.9099 -2588.9099 -4.5671485 -4.9682825 -8.7863816 0.053218778 -2588.9099 0 1637282 -2588.9099 -2588.9099 -0.27218236 -0.71300787 0.64002744 -0.74356664 -2588.9099 0 Loop time of 1.33946 on 1 procs for 475 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 = -2588.88983385 -2588.90991066 -2588.90991066 Force two-norm initial, final = 9.53471 0.000831274 Force max component initial, final = 9.06162 0.000498979 Final line search alpha, max atom move = 1 0.000498979 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9061 | 0.9061 | 0.9061 | 0.0 | 67.65 Neigh | 0.25827 | 0.25827 | 0.25827 | 0.0 | 19.28 Comm | 0.052394 | 0.052394 | 0.052394 | 0.0 | 3.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.04 Other | | 0.122 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 198 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 : 1637282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637282 -2588.6005 -2588.6005 2533.4034 -761.43718 33.188285 8328.459 -2588.6005 0 1637300 -2588.6071 -2588.6071 1667.3916 1787.8687 2727.7191 486.58695 -2588.6071 0 1637400 -2588.6082 -2588.6082 -42.906986 -85.00519 -73.460729 29.744961 -2588.6082 0 1637500 -2588.6082 -2588.6082 -1.1053257 1.6587577 3.0705778 -8.0453125 -2588.6082 0 1637600 -2588.6082 -2588.6082 -9.3460214 -20.233582 -16.255845 8.4513628 -2588.6082 0 1637700 -2588.6082 -2588.6082 1.6637818 1.0474977 3.1682612 0.77558639 -2588.6082 0 1637800 -2588.6082 -2588.6082 -0.0055263624 -0.088511421 0.22441728 -0.15248495 -2588.6082 0 1637900 -2588.6082 -2588.6082 -0.039801967 -0.059210727 -0.047366643 -0.012828531 -2588.6082 0 1637933 -2588.6082 -2588.6082 -0.0063307526 0.050297864 0.023162287 -0.092452409 -2588.6082 0 Loop time of 1.99652 on 1 procs for 651 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 = -2588.6004793 -2588.60818874 -2588.60818874 Force two-norm initial, final = 5.87929 7.86076e-05 Force max component initial, final = 5.58995 6.2053e-05 Final line search alpha, max atom move = 1 6.2053e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 72.58 Neigh | 0.2448 | 0.2448 | 0.2448 | 0.0 | 12.26 Comm | 0.069733 | 0.069733 | 0.069733 | 0.0 | 3.49 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.04 Other | | 0.232 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 156 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 : 1637933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637933 -2588.4864 -2588.4864 984.46125 -242.0733 -13.60771 3209.0648 -2588.4864 0 1638000 -2588.4876 -2588.4876 -37.364675 -4.3507539 -66.283842 -41.459429 -2588.4876 0 1638100 -2588.4876 -2588.4876 1.4707391 0.33101017 1.0381017 3.0431053 -2588.4876 0 1638200 -2588.4876 -2588.4876 1.4190808 2.92744 1.1398232 0.18997935 -2588.4876 0 1638300 -2588.4876 -2588.4876 2.619778 4.4184613 -3.9227307 7.3636034 -2588.4876 0 1638400 -2588.4876 -2588.4876 0.33193637 0.97543181 -0.2204575 0.24083481 -2588.4876 0 1638459 -2588.4876 -2588.4876 -0.036653157 -0.039204792 -0.28642176 0.21566708 -2588.4876 0 Loop time of 2.04375 on 1 procs for 526 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 = -2588.48643126 -2588.48764597 -2588.48764597 Force two-norm initial, final = 2.2683 0.00027702 Force max component initial, final = 2.15414 0.000192273 Final line search alpha, max atom move = 1 0.000192273 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5695 | 1.5695 | 1.5695 | 0.0 | 76.79 Neigh | 0.12854 | 0.12854 | 0.12854 | 0.0 | 6.29 Comm | 0.085919 | 0.085919 | 0.085919 | 0.0 | 4.20 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.03 Other | | 0.259 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638459 -2588.5463 -2588.5463 -358.16996 316.54893 -3.9225714 -1387.1362 -2588.5463 0 1638500 -2588.5466 -2588.5466 -62.662663 -81.340695 -25.781124 -80.866172 -2588.5466 0 1638600 -2588.5466 -2588.5466 11.808733 25.425179 8.6683808 1.3326392 -2588.5466 0 1638700 -2588.5466 -2588.5466 -2.8701301 -4.8794409 -2.5471833 -1.1837662 -2588.5466 0 1638800 -2588.5466 -2588.5466 -0.7583583 -1.3045266 -0.50045394 -0.47009437 -2588.5466 0 1638900 -2588.5466 -2588.5466 0.763047 0.87979886 2.5150838 -1.1057417 -2588.5466 0 1639000 -2588.5466 -2588.5466 0.022948036 0.033011356 -0.016970105 0.052802857 -2588.5466 0 1639100 -2588.5466 -2588.5466 -0.0056242816 -0.0041472938 -0.01167329 -0.0010522605 -2588.5466 0 1639200 -2588.5466 -2588.5466 1.6273902e-05 3.7784059e-05 5.1284771e-05 -4.0247123e-05 -2588.5466 0 1639232 -2588.5466 -2588.5466 -1.2913937e-08 1.1165254e-07 1.8770123e-09 -1.5227136e-07 -2588.5466 0 Loop time of 2.83611 on 1 procs for 773 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 = -2588.54631713 -2588.54657448 -2588.54657448 Force two-norm initial, final = 1.00807 7.3111e-10 Force max component initial, final = 0.931181 1.70435e-10 Final line search alpha, max atom move = 1 1.70435e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2039 | 2.2039 | 2.2039 | 0.0 | 77.71 Neigh | 0.21877 | 0.21877 | 0.21877 | 0.0 | 7.71 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 4.06 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.04 Other | | 0.2971 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62627 ave 62627 max 62627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62627 Ave neighs/atom = 539.888 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639232 -2588.7801 -2588.7801 -1945.6102 481.98571 -2.9406226 -6315.8757 -2588.7801 0 1639300 -2588.7847 -2588.7847 331.11425 205.88418 350.74791 436.71067 -2588.7847 0 1639400 -2588.7848 -2588.7848 -15.69306 22.68024 -45.644076 -24.115345 -2588.7848 0 1639500 -2588.7848 -2588.7848 2.7443219 5.8327984 3.4293282 -1.0291609 -2588.7848 0 1639600 -2588.7848 -2588.7848 -0.37509705 0.075059757 -0.79741515 -0.40293574 -2588.7848 0 1639700 -2588.7848 -2588.7848 -0.29736685 0.27217501 -0.50003141 -0.66424414 -2588.7848 0 1639800 -2588.7848 -2588.7848 -0.15640681 -0.26059736 -0.25707589 0.048452828 -2588.7848 0 1639900 -2588.7848 -2588.7848 -0.11170971 -0.056043551 -0.20130418 -0.07778138 -2588.7848 0 1640000 -2588.7848 -2588.7848 0.0036079446 -0.072834121 0.12235716 -0.038699201 -2588.7848 0 1640100 -2588.7848 -2588.7848 0.00028086432 0.00040233667 0.00038651226 5.3744021e-05 -2588.7848 0 1640200 -2588.7848 -2588.7848 2.8621298e-06 4.8804383e-05 2.9395214e-05 -6.9613207e-05 -2588.7848 0 1640265 -2588.7848 -2588.7848 1.2818888e-07 -1.173928e-06 8.5703429e-07 7.0146037e-07 -2588.7848 0 Loop time of 3.99472 on 1 procs for 1033 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 = -2588.78010042 -2588.78477242 -2588.78477242 Force two-norm initial, final = 4.45252 1.78708e-09 Force max component initial, final = 4.23975 7.87963e-10 Final line search alpha, max atom move = 1 7.87963e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1922 | 3.1922 | 3.1922 | 0.0 | 79.91 Neigh | 0.26551 | 0.26551 | 0.26551 | 0.0 | 6.65 Comm | 0.16561 | 0.16561 | 0.16561 | 0.0 | 4.15 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.3697 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62683 ave 62683 max 62683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62683 Ave neighs/atom = 540.371 Neighbor list builds = 138 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 : 1640265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640265 -2589.191 -2589.191 -3386.625 945.28076 -140.87855 -10964.277 -2589.191 0 1640300 -2589.2045 -2589.2045 -662.79581 -1448.824 -339.59442 -199.96905 -2589.2045 0 1640400 -2589.2053 -2589.2053 31.243521 44.892221 -7.9369119 56.775254 -2589.2053 0 1640500 -2589.2053 -2589.2053 1.8804898 -2.2553795 0.82430793 7.072541 -2589.2053 0 1640600 -2589.2053 -2589.2053 4.5116703 7.2638171 -2.1224689 8.3936627 -2589.2053 0 1640700 -2589.2053 -2589.2053 -1.1304452 -0.68473301 -1.262402 -1.4442007 -2589.2053 0 1640800 -2589.2053 -2589.2053 -0.17273559 -0.38623366 0.060623786 -0.1925969 -2589.2053 0 1640875 -2589.2053 -2589.2053 0.037167398 0.050409338 0.037477167 0.023615689 -2589.2053 0 Loop time of 2.68025 on 1 procs for 610 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 = -2589.19097039 -2589.20534039 -2589.20534039 Force two-norm initial, final = 7.73694 5.79113e-05 Force max component initial, final = 7.35946 3.38299e-05 Final line search alpha, max atom move = 1 3.38299e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9046 | 1.9046 | 1.9046 | 0.0 | 71.06 Neigh | 0.42911 | 0.42911 | 0.42911 | 0.0 | 16.01 Comm | 0.084601 | 0.084601 | 0.084601 | 0.0 | 3.16 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03 Other | | 0.2609 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 168 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 : 1640875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640875 -2589.7856 -2589.7856 -4822.5076 1287.692 -215.77168 -15539.443 -2589.7856 0 1640900 -2589.8123 -2589.8123 1754.2021 475.05584 4328.6667 458.88386 -2589.8123 0 1641000 -2589.8149 -2589.8149 -556.0154 -457.99942 -909.16732 -300.87947 -2589.8149 0 1641100 -2589.8151 -2589.8151 -7.9371925 -20.203392 -36.885475 33.27729 -2589.8151 0 1641200 -2589.8151 -2589.8151 -5.6938059 -12.359733 0.93186285 -5.6535471 -2589.8151 0 1641300 -2589.8151 -2589.8151 -1.1328451 -5.1647994 4.2521994 -2.4859352 -2589.8151 0 1641400 -2589.8151 -2589.8151 -0.36738147 -2.0656328 0.4979625 0.46552588 -2589.8151 0 1641500 -2589.8151 -2589.8151 0.022635606 0.30207752 0.63333985 -0.86751055 -2589.8151 0 1641600 -2589.8151 -2589.8151 -0.077530838 -0.76296015 0.45604714 0.074320492 -2589.8151 0 1641700 -2589.8151 -2589.8151 -0.011773836 -0.01822802 -0.0055402313 -0.011553257 -2589.8151 0 1641800 -2589.8151 -2589.8151 -0.00036004627 0.00079950575 -0.00073392163 -0.0011457229 -2589.8151 0 1641900 -2589.8151 -2589.8151 -1.0953305e-05 -3.2314342e-05 5.4136885e-05 -5.4682459e-05 -2589.8151 0 1641989 -2589.8151 -2589.8151 -2.9583418e-07 6.3330251e-07 -5.7111692e-08 -1.4636934e-06 -2589.8151 0 Loop time of 4.15408 on 1 procs for 1114 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 = -2589.78561021 -2589.81507107 -2589.81507107 Force two-norm initial, final = 10.9649 1.15215e-09 Force max component initial, final = 10.4287 9.82297e-10 Final line search alpha, max atom move = 1 9.82297e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1452 | 3.1452 | 3.1452 | 0.0 | 75.71 Neigh | 0.50563 | 0.50563 | 0.50563 | 0.0 | 12.17 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 3.59 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.04 Other | | 0.3524 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 194 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 : 1641989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641989 -2590.5734 -2590.5734 -6169.7802 1588.5544 -184.84262 -19913.052 -2590.5734 0 1642000 -2590.6131 -2590.6131 -5311.9251 -6406.6639 -5590.5599 -3938.5515 -2590.6131 0 1642100 -2590.6232 -2590.6232 -113.21286 -55.09683 -61.679932 -222.86181 -2590.6232 0 1642200 -2590.6233 -2590.6233 47.508357 110.96904 33.231709 -1.6756779 -2590.6233 0 1642300 -2590.6233 -2590.6233 -10.836992 -20.125672 -0.96060975 -11.424694 -2590.6233 0 1642400 -2590.6233 -2590.6233 0.67280085 1.2221911 0.81444511 -0.018233662 -2590.6233 0 1642500 -2590.6233 -2590.6233 0.31903108 0.24135326 0.099810877 0.6159291 -2590.6233 0 1642600 -2590.6233 -2590.6233 0.019597768 0.028451 0.013621391 0.016720913 -2590.6233 0 1642700 -2590.6233 -2590.6233 0.00021609266 0.00016835337 0.00026561363 0.00021431098 -2590.6233 0 1642800 -2590.6233 -2590.6233 -1.7228125e-07 -7.786739e-08 -5.7449865e-07 1.3552231e-07 -2590.6233 0 1642845 -2590.6233 -2590.6233 4.864867e-08 4.5749786e-08 -2.2765591e-08 1.2296181e-07 -2590.6233 0 Loop time of 3.45514 on 1 procs for 856 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 = -2590.57343373 -2590.62327098 -2590.62327098 Force two-norm initial, final = 14.0586 1.59193e-10 Force max component initial, final = 13.3607 8.25015e-11 Final line search alpha, max atom move = 1 8.25015e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5767 | 2.5767 | 2.5767 | 0.0 | 74.57 Neigh | 0.41687 | 0.41687 | 0.41687 | 0.0 | 12.07 Comm | 0.16987 | 0.16987 | 0.16987 | 0.0 | 4.92 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.03 Other | | 0.2903 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 158 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 : 1642845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642845 -2591.5635 -2591.5635 -7739.6231 1568.4689 -298.90006 -24488.438 -2591.5635 0 1642900 -2591.6364 -2591.6364 -357.51228 -1258.1258 -24.75433 210.34333 -2591.6364 0 1643000 -2591.6398 -2591.6398 -23.394128 -35.15979 -11.529697 -23.492898 -2591.6398 0 1643100 -2591.6398 -2591.6398 55.95172 97.305614 49.978651 20.570895 -2591.6398 0 1643200 -2591.6398 -2591.6398 1.5971599 1.2389106 1.933945 1.6186241 -2591.6398 0 1643300 -2591.6398 -2591.6398 3.3706529 4.1184303 2.6161635 3.377365 -2591.6398 0 1643400 -2591.6398 -2591.6398 -0.070818652 -0.052283364 -0.071523922 -0.088648672 -2591.6398 0 1643500 -2591.6398 -2591.6398 -0.0016628815 -0.025454277 -0.013590649 0.034056282 -2591.6398 0 1643600 -2591.6398 -2591.6398 0.048583427 0.079567215 0.021594815 0.04458825 -2591.6398 0 1643700 -2591.6398 -2591.6398 -2.2752503e-05 -7.003673e-06 -1.8411537e-05 -4.2842298e-05 -2591.6398 0 1643778 -2591.6398 -2591.6398 -3.5194098e-07 -3.5386764e-07 -5.5183519e-07 -1.5012011e-07 -2591.6398 0 Loop time of 3.64109 on 1 procs for 933 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 = -2591.56345768 -2591.63982445 -2591.63982445 Force two-norm initial, final = 17.2683 8.09789e-10 Force max component initial, final = 16.4257 3.70021e-10 Final line search alpha, max atom move = 1 3.70021e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6289 | 2.6289 | 2.6289 | 0.0 | 72.20 Neigh | 0.45902 | 0.45902 | 0.45902 | 0.0 | 12.61 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 4.62 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.03 Other | | 0.3833 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 184 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 : 1643778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643778 -2592.7663 -2592.7663 -9215.2663 1570.6207 -380.31118 -28836.108 -2592.7663 0 1643800 -2592.861 -2592.861 -248.74064 96.555907 -108.92528 -733.85255 -2592.861 0 1643900 -2592.8737 -2592.8737 -135.04719 -401.01053 524.23536 -528.3664 -2592.8737 0 1644000 -2592.8745 -2592.8745 -7.9483142 16.43168 -17.888919 -22.387704 -2592.8745 0 1644100 -2592.8745 -2592.8745 2.5730364 7.2536804 2.7809519 -2.3155232 -2592.8745 0 1644200 -2592.8745 -2592.8745 -3.2126038 -2.075771 -2.0467293 -5.5153112 -2592.8745 0 1644300 -2592.8745 -2592.8745 3.9582066 6.4561295 6.0660538 -0.6475635 -2592.8745 0 1644400 -2592.8745 -2592.8745 -0.022696107 0.026587366 -0.030738167 -0.063937519 -2592.8745 0 1644500 -2592.8745 -2592.8745 0.00019069297 0.00012198149 0.00015904493 0.00029105249 -2592.8745 0 1644600 -2592.8745 -2592.8745 4.4448624e-06 1.7819593e-06 4.7477728e-06 6.8048552e-06 -2592.8745 0 1644679 -2592.8745 -2592.8745 2.0510599e-07 8.8268295e-09 1.6390318e-07 4.4258795e-07 -2592.8745 0 Loop time of 3.7622 on 1 procs for 901 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 = -2592.76633569 -2592.8745131 -2592.8745131 Force two-norm initial, final = 20.3315 3.5908e-10 Force max component initial, final = 19.3346 2.96756e-10 Final line search alpha, max atom move = 1 2.96756e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7096 | 2.7096 | 2.7096 | 0.0 | 72.02 Neigh | 0.53998 | 0.53998 | 0.53998 | 0.0 | 14.35 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 3.90 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.03 Other | | 0.3644 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 176 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 : 1644679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644679 -2594.19 -2594.19 -10572.31 1361.4321 -194.22438 -32884.137 -2594.19 0 1644700 -2594.3174 -2594.3174 9.9741825 429.34917 2163.1562 -2562.5829 -2594.3174 0 1644800 -2594.3336 -2594.3336 -72.357221 77.142121 -117.71067 -176.50311 -2594.3336 0 1644900 -2594.3342 -2594.3342 -96.563504 -183.39118 -56.614048 -49.685282 -2594.3342 0 1645000 -2594.3342 -2594.3342 16.468328 14.206746 8.3912717 26.806965 -2594.3342 0 1645100 -2594.3342 -2594.3342 -4.7618731 -1.1975081 -6.5414994 -6.5466117 -2594.3342 0 1645200 -2594.3342 -2594.3342 0.0021300313 -1.0865029 1.000061 0.092831968 -2594.3342 0 1645300 -2594.3342 -2594.3342 -0.099757721 -0.081067283 -0.16763523 -0.050570651 -2594.3342 0 1645400 -2594.3342 -2594.3342 0.00035912837 -0.0026668217 0.0070876873 -0.0033434806 -2594.3342 0 1645500 -2594.3342 -2594.3342 5.4779844e-06 6.7045883e-08 2.4469289e-06 1.3919978e-05 -2594.3342 0 1645554 -2594.3342 -2594.3342 1.1474574e-07 1.228354e-07 1.5796122e-07 6.344059e-08 -2594.3342 0 Loop time of 3.75423 on 1 procs for 875 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 = -2594.19001366 -2594.33423507 -2594.33423507 Force two-norm initial, final = 23.1872 1.48236e-10 Force max component initial, final = 22.0391 1.05819e-10 Final line search alpha, max atom move = 1 1.05819e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5947 | 2.5947 | 2.5947 | 0.0 | 69.11 Neigh | 0.54466 | 0.54466 | 0.54466 | 0.0 | 14.51 Comm | 0.1721 | 0.1721 | 0.1721 | 0.0 | 4.58 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.03 Other | | 0.4414 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 232 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 : 1645554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645554 -2595.836 -2595.836 -12008.736 856.98079 -4.9002009 -36878.29 -2595.836 0 1645600 -2596.0105 -2596.0105 -7474.1558 -4636.8865 -8879.556 -8906.0249 -2596.0105 0 1645700 -2596.019 -2596.019 -310.1787 444.93617 -1142.9899 -232.48241 -2596.019 0 1645800 -2596.0194 -2596.0194 8.5059495 13.562426 15.302182 -3.3467589 -2596.0194 0 1645900 -2596.0194 -2596.0194 3.1846002 15.813482 2.8847386 -9.1444198 -2596.0194 0 1646000 -2596.0194 -2596.0194 1.2154219 1.1665405 4.408374 -1.9286488 -2596.0194 0 1646100 -2596.0194 -2596.0194 -1.3664693 -0.015645365 -2.2800462 -1.8037165 -2596.0194 0 1646174 -2596.0194 -2596.0194 -0.0069839165 -0.27012083 0.3264442 -0.077275118 -2596.0194 0 Loop time of 2.71627 on 1 procs for 620 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 = -2595.83599136 -2596.01943705 -2596.01943705 Force two-norm initial, final = 25.9875 0.000359348 Force max component initial, final = 24.7036 0.000218566 Final line search alpha, max atom move = 1 0.000218566 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9142 | 1.9142 | 1.9142 | 0.0 | 70.47 Neigh | 0.40236 | 0.40236 | 0.40236 | 0.0 | 14.81 Comm | 0.084314 | 0.084314 | 0.084314 | 0.0 | 3.10 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.03 Other | | 0.3144 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 164 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 : 1646174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646174 -2597.6891 -2597.6891 -13070.196 100.0846 200.18587 -39510.857 -2597.6891 0 1646200 -2597.8842 -2597.8842 -741.56379 -1440.6639 -398.1811 -385.84642 -2597.8842 0 1646300 -2597.9071 -2597.9071 -312.36737 -1190.0763 300.59794 -47.623707 -2597.9071 0 1646400 -2597.9076 -2597.9076 20.258479 -115.83848 -43.417482 220.0314 -2597.9076 0 1646500 -2597.9076 -2597.9076 -22.613822 -16.388815 -33.640033 -17.812617 -2597.9076 0 1646600 -2597.9077 -2597.9077 4.4014075 -5.0524804 11.736014 6.5206885 -2597.9077 0 1646700 -2597.9077 -2597.9077 1.0812602 0.81563292 -1.7698576 4.1980051 -2597.9077 0 1646800 -2597.9077 -2597.9077 -1.1126684 -1.0772965 -0.77637991 -1.4843287 -2597.9077 0 1646900 -2597.9077 -2597.9077 -0.03026156 -0.015011467 0.008662324 -0.084435537 -2597.9077 0 1647000 -2597.9077 -2597.9077 -0.0049665762 -0.0037380014 -0.00075030354 -0.010411424 -2597.9077 0 1647100 -2597.9077 -2597.9077 -0.0016234895 0.006822872 -0.0027992278 -0.0088941128 -2597.9077 0 1647200 -2597.9077 -2597.9077 -5.4662487e-05 0.00012840523 -6.7782192e-05 -0.0002246105 -2597.9077 0 1647229 -2597.9077 -2597.9077 7.4877751e-05 -0.00063206945 0.0016515344 -0.00079483166 -2597.9077 0 Loop time of 4.42944 on 1 procs for 1055 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 = -2597.68914162 -2597.90765752 -2597.90765752 Force two-norm initial, final = 27.8823 1.30605e-06 Force max component initial, final = 26.4523 1.10511e-06 Final line search alpha, max atom move = 1 1.10511e-06 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0873 | 3.0873 | 3.0873 | 0.0 | 69.70 Neigh | 0.68545 | 0.68545 | 0.68545 | 0.0 | 15.47 Comm | 0.20628 | 0.20628 | 0.20628 | 0.0 | 4.66 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.4488 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 253 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 : 1647229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647229 -2599.7009 -2599.7009 -13911.318 -1058.1954 710.77344 -41386.533 -2599.7009 0 1647300 -2599.9387 -2599.9387 -2450.4639 1397.5759 -4337.507 -4411.4606 -2599.9387 0 1647400 -2599.9441 -2599.9441 -148.60792 -253.24149 -203.64957 11.067304 -2599.9441 0 1647500 -2599.9441 -2599.9441 37.974969 -39.139316 -474.68961 627.75383 -2599.9441 0 1647600 -2599.9442 -2599.9442 -7.1583359 -7.9707638 -4.3415567 -9.1626873 -2599.9442 0 1647700 -2599.9442 -2599.9442 -0.34516975 -0.038894431 -0.48148453 -0.5151303 -2599.9442 0 1647800 -2599.9442 -2599.9442 -0.14948842 -0.11200926 -0.14779221 -0.18866381 -2599.9442 0 1647900 -2599.9442 -2599.9442 -0.0048864731 -0.0056601697 -0.0054719163 -0.0035273334 -2599.9442 0 1647932 -2599.9442 -2599.9442 -0.00022529009 -1.5459091e-05 6.4157436e-05 -0.00072456861 -2599.9442 0 Loop time of 3.14521 on 1 procs for 703 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 = -2599.70090445 -2599.94416934 -2599.94416934 Force two-norm initial, final = 29.232 6.38412e-07 Force max component initial, final = 27.6915 4.84837e-07 Final line search alpha, max atom move = 1 4.84837e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2359 | 2.2359 | 2.2359 | 0.0 | 71.09 Neigh | 0.4712 | 0.4712 | 0.4712 | 0.0 | 14.98 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 4.26 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.03 Other | | 0.3028 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 203 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 : 1647932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647932 -2601.7745 -2601.7745 -13921.148 -2695.6056 1544.7132 -40612.551 -2601.7745 0 1648000 -2602.0122 -2602.0122 -143.33438 1131.1639 -1805.5267 244.35958 -2602.0122 0 1648100 -2602.0161 -2602.0161 128.75041 234.73173 18.000711 133.51878 -2602.0161 0 1648200 -2602.0162 -2602.0162 -236.35498 -276.79892 -381.77271 -50.493306 -2602.0162 0 1648300 -2602.0162 -2602.0162 11.816102 33.059649 -27.36506 29.753717 -2602.0162 0 1648400 -2602.0162 -2602.0162 -8.3769392 8.6944875 -13.085889 -20.739416 -2602.0162 0 1648500 -2602.0162 -2602.0162 -0.67536972 -0.78024757 -0.61580246 -0.63005913 -2602.0162 0 1648600 -2602.0162 -2602.0162 -0.14318773 -0.42451542 0.099707891 -0.10475565 -2602.0162 0 1648663 -2602.0162 -2602.0162 -0.015270627 -0.0032131148 -0.0063937739 -0.036204991 -2602.0162 0 Loop time of 2.39508 on 1 procs for 731 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 = -2601.77454988 -2602.01620078 -2602.01620078 Force two-norm initial, final = 28.8043 3.5997e-05 Force max component initial, final = 27.1571 2.42119e-05 Final line search alpha, max atom move = 1 2.42119e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7859 | 1.7859 | 1.7859 | 0.0 | 74.56 Neigh | 0.35803 | 0.35803 | 0.35803 | 0.0 | 14.95 Comm | 0.078367 | 0.078367 | 0.078367 | 0.0 | 3.27 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.04 Other | | 0.1718 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 199 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 : 1648663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648663 -2603.7375 -2603.7375 -13130.722 -4608.3982 2595.8096 -37379.577 -2603.7375 0 1648700 -2603.9241 -2603.9241 -1621.6428 656.25557 -5105.9056 -415.27833 -2603.9241 0 1648800 -2603.9411 -2603.9411 -462.60109 -1003.0561 214.4747 -599.22188 -2603.9411 0 1648900 -2603.9416 -2603.9416 -23.378613 -14.904354 -7.5999876 -47.631498 -2603.9416 0 1649000 -2603.9416 -2603.9416 -16.077649 57.032874 -51.362164 -53.903657 -2603.9416 0 1649100 -2603.9416 -2603.9416 -1.8865624 0.7402189 -3.4976431 -2.9022631 -2603.9416 0 1649200 -2603.9416 -2603.9416 0.04482681 0.6221031 -0.91155623 0.42393357 -2603.9416 0 1649300 -2603.9416 -2603.9416 -0.054561305 -0.07607594 -0.092473758 0.0048657843 -2603.9416 0 1649400 -2603.9416 -2603.9416 -0.0026200996 -0.0026490801 -0.002467338 -0.0027438806 -2603.9416 0 1649476 -2603.9416 -2603.9416 -4.1825991e-08 -2.0500307e-08 -9.9475833e-08 -5.5018313e-09 -2603.9416 0 Loop time of 1.61072 on 1 procs for 813 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 = -2603.737545 -2603.94159971 -2603.94159971 Force two-norm initial, final = 26.6859 9.04365e-11 Force max component initial, final = 24.9806 6.64427e-11 Final line search alpha, max atom move = 1 6.64427e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.118 | 1.118 | 1.118 | 0.0 | 69.41 Neigh | 0.27234 | 0.27234 | 0.27234 | 0.0 | 16.91 Comm | 0.066129 | 0.066129 | 0.066129 | 0.0 | 4.11 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.06 Other | | 0.1532 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 246 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 : 1649476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649476 -2605.3506 -2605.3506 -10561.101 -6571.3074 4362.3938 -29474.389 -2605.3506 0 1649500 -2605.4649 -2605.4649 1156.4146 -1807.3292 1771.502 3505.0712 -2605.4649 0 1649600 -2605.478 -2605.478 -181.12002 -218.41622 -98.140257 -226.80359 -2605.478 0 1649700 -2605.4782 -2605.4782 -65.10264 -53.881473 -75.658884 -65.767563 -2605.4782 0 1649800 -2605.4782 -2605.4782 2.2818411 2.5284251 9.8996314 -5.5825333 -2605.4782 0 1649900 -2605.4782 -2605.4782 4.9990868 15.454295 5.0029292 -5.459964 -2605.4782 0 1650000 -2605.4782 -2605.4782 2.4756981 4.5695396 0.51717708 2.3403776 -2605.4782 0 1650100 -2605.4782 -2605.4782 -0.8505664 0.058623539 -2.0057967 -0.60452606 -2605.4782 0 1650200 -2605.4782 -2605.4782 -0.0071451764 0.0034696784 -0.0056448101 -0.019260398 -2605.4782 0 1650217 -2605.4782 -2605.4782 0.0015879163 0.008770793 0.0015418261 -0.0055488701 -2605.4782 0 Loop time of 2.42168 on 1 procs for 741 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 = -2605.35059519 -2605.47820992 -2605.47820992 Force two-norm initial, final = 21.5523 7.7254e-06 Force max component initial, final = 19.6874 5.85615e-06 Final line search alpha, max atom move = 1 5.85615e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 74.10 Neigh | 0.38106 | 0.38106 | 0.38106 | 0.0 | 15.74 Comm | 0.078111 | 0.078111 | 0.078111 | 0.0 | 3.23 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.03 Other | | 0.1669 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 219 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 : 1650217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650217 -2606.3554 -2606.3554 -6827.5905 -8534.7912 6383.3082 -18331.289 -2606.3554 0 1650300 -2606.4014 -2606.4014 -213.99641 -692.22401 -17.219509 67.454302 -2606.4014 0 1650400 -2606.4025 -2606.4025 -13.673998 -81.573099 94.02767 -53.476566 -2606.4025 0 1650500 -2606.4026 -2606.4026 -61.373825 -0.86539209 -94.78486 -88.471224 -2606.4026 0 1650600 -2606.4026 -2606.4026 1.3809246 1.3883387 -0.42663891 3.1810739 -2606.4026 0 1650700 -2606.4026 -2606.4026 0.15589922 0.36854409 0.56607944 -0.46692586 -2606.4026 0 1650800 -2606.4026 -2606.4026 -0.074249958 -0.02301864 -0.074754548 -0.12497669 -2606.4026 0 1650900 -2606.4026 -2606.4026 0.031958526 0.045308725 0.094292247 -0.043725395 -2606.4026 0 1651000 -2606.4026 -2606.4026 1.9146676e-05 -0.00011250623 7.1785436e-05 9.8160822e-05 -2606.4026 0 1651100 -2606.4026 -2606.4026 1.3945605e-06 2.2303241e-07 1.3506227e-06 2.6100263e-06 -2606.4026 0 1651146 -2606.4026 -2606.4026 -9.0272143e-08 -1.3468995e-07 6.5349576e-08 -2.0147606e-07 -2606.4026 0 Loop time of 3.3161 on 1 procs for 929 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 = -2606.35537422 -2606.40255869 -2606.40255869 Force two-norm initial, final = 14.8001 1.91994e-10 Force max component initial, final = 12.2395 1.34531e-10 Final line search alpha, max atom move = 1 1.34531e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3643 | 2.3643 | 2.3643 | 0.0 | 71.30 Neigh | 0.48552 | 0.48552 | 0.48552 | 0.0 | 14.64 Comm | 0.18654 | 0.18654 | 0.18654 | 0.0 | 5.63 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.03 Other | | 0.2785 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 218 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 : 1651146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651146 -2606.6188 -2606.6188 -1566.3352 -9254.7653 8607.9368 -4052.1771 -2606.6188 0 1651200 -2606.6224 -2606.6224 157.46666 -34.627577 393.10541 113.92215 -2606.6224 0 1651300 -2606.6225 -2606.6225 5.0520472 7.6390311 -16.823693 24.340803 -2606.6225 0 1651400 -2606.6225 -2606.6225 1.934616 13.088585 5.1565343 -12.441272 -2606.6225 0 1651500 -2606.6225 -2606.6225 -3.542188 -3.1497614 -4.8619936 -2.6148091 -2606.6225 0 1651600 -2606.6225 -2606.6225 0.1929564 0.24141943 -0.040911775 0.37836155 -2606.6225 0 1651700 -2606.6225 -2606.6225 0.11346115 0.035716453 0.14778839 0.1568786 -2606.6225 0 1651800 -2606.6225 -2606.6225 -0.019760804 0.02008884 -0.031578299 -0.047792953 -2606.6225 0 1651900 -2606.6225 -2606.6225 0.0083318427 0.0096463287 0.0096276959 0.0057215036 -2606.6225 0 1652000 -2606.6225 -2606.6225 -0.0021919774 0.0015171726 -0.0014664571 -0.0066266476 -2606.6225 0 1652100 -2606.6225 -2606.6225 -0.0040891874 -0.00022019152 -0.0070961313 -0.0049512395 -2606.6225 0 1652200 -2606.6225 -2606.6225 0.0068622856 0.0094357501 0.003258389 0.0078927179 -2606.6225 0 1652211 -2606.6225 -2606.6225 -0.00021498394 -0.000167342 -0.00028052475 -0.00019708508 -2606.6225 0 Loop time of 3.38115 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 = -2606.61885 -2606.62250085 -2606.62250085 Force two-norm initial, final = 8.91744 6.03899e-07 Force max component initial, final = 6.17778 1.87205e-07 Final line search alpha, max atom move = 1 1.87205e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6499 | 2.6499 | 2.6499 | 0.0 | 78.37 Neigh | 0.28035 | 0.28035 | 0.28035 | 0.0 | 8.29 Comm | 0.12799 | 0.12799 | 0.12799 | 0.0 | 3.79 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.04 Other | | 0.3214 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 118 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 : 1652211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652211 -2606.219 -2606.219 2998.777 -9141.1884 9703.11 8434.4093 -2606.219 0 1652300 -2606.2295 -2606.2295 -481.97617 -715.0539 -429.17363 -301.70099 -2606.2295 0 1652400 -2606.2296 -2606.2296 -18.792447 29.307537 -58.228787 -27.45609 -2606.2296 0 1652500 -2606.2296 -2606.2296 0.089712942 0.57840516 -1.0405638 0.73129752 -2606.2296 0 1652600 -2606.2296 -2606.2296 0.017047604 -0.0065907848 0.0068510306 0.050882566 -2606.2296 0 1652700 -2606.2296 -2606.2296 -0.0012868209 0.0033015634 -0.0043978784 -0.0027641475 -2606.2296 0 1652800 -2606.2296 -2606.2296 9.0796884e-05 -3.7090857e-05 0.00017783999 0.00013164152 -2606.2296 0 1652900 -2606.2296 -2606.2296 -8.0975955e-06 -9.194746e-06 -5.2889771e-06 -9.8090633e-06 -2606.2296 0 1652935 -2606.2296 -2606.2296 -3.7735751e-07 -8.3192801e-08 -1.244835e-06 1.9595523e-07 -2606.2296 0 Loop time of 2.22976 on 1 procs for 724 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 = -2606.21895732 -2606.22962697 -2606.22962697 Force two-norm initial, final = 10.7223 9.02106e-10 Force max component initial, final = 6.47672 8.30817e-10 Final line search alpha, max atom move = 1 8.30817e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6342 | 1.6342 | 1.6342 | 0.0 | 73.29 Neigh | 0.23905 | 0.23905 | 0.23905 | 0.0 | 10.72 Comm | 0.072519 | 0.072519 | 0.072519 | 0.0 | 3.25 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.03 Other | | 0.2831 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652935 -2606.9215 -2606.9215 -5466.5289 -1083.9323 -933.87244 -14381.782 -2606.9215 0 1653000 -2606.9491 -2606.9491 -280.19543 -586.83968 232.24108 -485.9877 -2606.9491 0 1653100 -2606.9499 -2606.9499 5.5106773 -10.381476 -12.083431 38.996939 -2606.9499 0 1653200 -2606.9499 -2606.9499 8.2545467 27.765229 -0.82872023 -2.1728685 -2606.9499 0 1653300 -2606.9499 -2606.9499 7.7564486 1.5848799 9.4276366 12.256829 -2606.9499 0 1653400 -2606.9499 -2606.9499 -0.082450392 -0.25012163 -0.39391841 0.39668886 -2606.9499 0 1653500 -2606.9499 -2606.9499 -0.20147789 -0.17104025 -0.1053077 -0.32808572 -2606.9499 0 1653600 -2606.9499 -2606.9499 -0.00011650837 0.00046628733 -0.00037888435 -0.00043692809 -2606.9499 0 1653700 -2606.9499 -2606.9499 3.5012127e-06 2.2430926e-06 5.6361865e-06 2.624359e-06 -2606.9499 0 1653715 -2606.9499 -2606.9499 -9.6977909e-07 -6.5583453e-08 -8.5043491e-07 -1.9933189e-06 -2606.9499 0 Loop time of 3.28602 on 1 procs for 780 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 = -2606.92154014 -2606.9499454 -2606.9499454 Force two-norm initial, final = 10.2269 1.45156e-09 Force max component initial, final = 9.6006 1.33071e-09 Final line search alpha, max atom move = 1 1.33071e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3603 | 2.3603 | 2.3603 | 0.0 | 71.83 Neigh | 0.54107 | 0.54107 | 0.54107 | 0.0 | 16.47 Comm | 0.13633 | 0.13633 | 0.13633 | 0.0 | 4.15 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.03 Other | | 0.2471 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 198 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 : 1653715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653715 -2606.2356 -2606.2356 5491.8259 -8958.615 10811.571 14622.522 -2606.2356 0 1653800 -2606.2633 -2606.2633 71.299233 924.43404 -436.33612 -274.20022 -2606.2633 0 1653900 -2606.2641 -2606.2641 17.593947 6.8074586 26.270929 19.703453 -2606.2641 0 1654000 -2606.2641 -2606.2641 -1.4970914 -1.8021212 -0.58498443 -2.1041685 -2606.2641 0 1654100 -2606.2641 -2606.2641 -0.0031687687 0.82215912 0.13359141 -0.96525683 -2606.2641 0 Loop time of 1.53479 on 1 procs for 385 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 = -2606.23562048 -2606.26408333 -2606.26408333 Force two-norm initial, final = 13.9751 0.00131709 Force max component initial, final = 9.7595 0.00064421 Final line search alpha, max atom move = 1 0.00064421 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92702 | 0.92702 | 0.92702 | 0.0 | 60.40 Neigh | 0.34774 | 0.34774 | 0.34774 | 0.0 | 22.66 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 8.22 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.03 Other | | 0.1333 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1654100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654100 -2605.3093 -2605.3093 7238.5056 -7639.3091 9873.505 19481.321 -2605.3093 0 1654200 -2605.3574 -2605.3574 47.801346 10.387652 26.904529 106.11186 -2605.3574 0 1654300 -2605.3576 -2605.3576 -2.4390582 -11.280235 59.377553 -55.414493 -2605.3576 0 1654400 -2605.3576 -2605.3576 -15.103693 -22.999507 -8.9181275 -13.393446 -2605.3576 0 1654500 -2605.3576 -2605.3576 1.0471583 0.22884681 0.32109431 2.5915337 -2605.3576 0 1654600 -2605.3576 -2605.3576 0.038901019 0.010498768 -0.0010827921 0.10728708 -2605.3576 0 1654700 -2605.3576 -2605.3576 0.0033648493 0.0031496258 0.0069450274 -1.0541087e-07 -2605.3576 0 1654716 -2605.3576 -2605.3576 -0.00085971977 -0.00035494086 0.0001409309 -0.0023651493 -2605.3576 0 Loop time of 2.18163 on 1 procs for 616 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 = -2605.30930271 -2605.35759181 -2605.35759181 Force two-norm initial, final = 16.1345 2.73332e-06 Force max component initial, final = 13.0047 1.57875e-06 Final line search alpha, max atom move = 1 1.57875e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.681 | 1.681 | 1.681 | 0.0 | 77.05 Neigh | 0.29857 | 0.29857 | 0.29857 | 0.0 | 13.69 Comm | 0.057792 | 0.057792 | 0.057792 | 0.0 | 2.65 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.03 Other | | 0.1434 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 128 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 : 1654716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654716 -2604.3659 -2604.3659 7592.3547 -6388.8776 8695.0568 20470.885 -2604.3659 0 1654800 -2604.4173 -2604.4173 -576.78568 -1141.7915 750.04494 -1338.6105 -2604.4173 0 1654900 -2604.4175 -2604.4175 88.1661 92.962835 -0.33004905 171.86551 -2604.4175 0 1655000 -2604.4175 -2604.4175 2.6023101 2.1026845 3.1532146 2.5510313 -2604.4175 0 1655086 -2604.4175 -2604.4175 0.025222506 0.16440865 -0.12465982 0.035918691 -2604.4175 0 Loop time of 1.56579 on 1 procs for 370 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 = -2604.36587807 -2604.41753887 -2604.41753887 Force two-norm initial, final = 16.1965 0.000200378 Force max component initial, final = 13.6684 0.000109819 Final line search alpha, max atom move = 1 0.000109819 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89656 | 0.89656 | 0.89656 | 0.0 | 57.26 Neigh | 0.48782 | 0.48782 | 0.48782 | 0.0 | 31.15 Comm | 0.051316 | 0.051316 | 0.051316 | 0.0 | 3.28 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.03 Other | | 0.1296 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 188 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 : 1655086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655086 -2603.524 -2603.524 6921.8182 -4976.1936 7225.0921 18516.556 -2603.524 0 1655100 -2603.5581 -2603.5581 -1343.8313 -1669.3228 -605.03954 -1757.1316 -2603.5581 0 1655200 -2603.5662 -2603.5662 -187.89991 63.729072 -488.18077 -139.24803 -2603.5662 0 1655300 -2603.5664 -2603.5664 -44.018043 -46.06916 -57.46152 -28.523448 -2603.5664 0 1655400 -2603.5664 -2603.5664 -4.3304385 -9.3064876 8.7872469 -12.472075 -2603.5664 0 1655500 -2603.5664 -2603.5664 -0.25225529 0.075312116 -0.008491684 -0.82358629 -2603.5664 0 1655572 -2603.5664 -2603.5664 -0.368859 -0.64638985 0.061952423 -0.52213959 -2603.5664 0 Loop time of 1.79756 on 1 procs for 486 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 = -2603.52401889 -2603.56637133 -2603.56637133 Force two-norm initial, final = 14.3716 0.000567046 Force max component initial, final = 12.3666 0.000431843 Final line search alpha, max atom move = 1 0.000431843 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 68.29 Neigh | 0.2946 | 0.2946 | 0.2946 | 0.0 | 16.39 Comm | 0.067094 | 0.067094 | 0.067094 | 0.0 | 3.73 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.03 Other | | 0.2076 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 130 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 : 1655572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655572 -2602.8495 -2602.8495 5475.8677 -3769.4981 5325.787 14871.314 -2602.8495 0 1655600 -2602.8753 -2602.8753 -676.11841 -923.78484 -1228.6982 124.12782 -2602.8753 0 1655700 -2602.8772 -2602.8772 35.47645 161.18047 -32.019884 -22.731235 -2602.8772 0 1655800 -2602.8772 -2602.8772 6.42842 -18.728352 23.265863 14.747748 -2602.8772 0 1655900 -2602.8772 -2602.8772 5.1368392 -13.765762 9.8882642 19.288015 -2602.8772 0 1656000 -2602.8772 -2602.8772 -0.030453594 -0.11000391 -0.21030167 0.22894479 -2602.8772 0 1656100 -2602.8772 -2602.8772 -0.22253776 -0.35015902 -0.089672847 -0.2277814 -2602.8772 0 1656200 -2602.8772 -2602.8772 -0.052168887 0.17203046 -0.50287738 0.17434026 -2602.8772 0 1656300 -2602.8772 -2602.8772 -0.055429016 0.66994205 -0.56157043 -0.27465866 -2602.8772 0 1656400 -2602.8772 -2602.8772 0.0072413492 0.023916061 -0.0014149048 -0.00077710884 -2602.8772 0 1656500 -2602.8772 -2602.8772 0.0025982284 0.0083949638 0.001293097 -0.0018933757 -2602.8772 0 1656600 -2602.8772 -2602.8772 0.0097275547 0.0085919762 0.012834993 0.007755695 -2602.8772 0 1656700 -2602.8772 -2602.8772 0.0013637815 0.0016936461 0.022072025 -0.019674327 -2602.8772 0 1656800 -2602.8772 -2602.8772 -0.00349934 -0.0014586138 -0.0025010779 -0.0065383283 -2602.8772 0 1656900 -2602.8772 -2602.8772 -9.3333307e-05 1.9010832e-05 -0.00069232412 0.00039331337 -2602.8772 0 1657000 -2602.8772 -2602.8772 -2.8564645e-06 -2.8111729e-06 -2.1801217e-06 -3.5780991e-06 -2602.8772 0 1657100 -2602.8772 -2602.8772 4.1355133e-07 4.1475178e-07 7.3764636e-07 8.8255835e-08 -2602.8772 0 1657104 -2602.8772 -2602.8772 1.4745439e-10 4.0580045e-07 3.2019049e-07 -7.2554858e-07 -2602.8772 0 Loop time of 5.69099 on 1 procs for 1532 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 = -2602.84953355 -2602.8771691 -2602.8771691 Force two-norm initial, final = 11.4091 6.29452e-10 Force max component initial, final = 9.93431 4.84666e-10 Final line search alpha, max atom move = 1 4.84666e-10 Iterations, force evaluations = 1532 3064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4965 | 4.4965 | 4.4965 | 0.0 | 79.01 Neigh | 0.32969 | 0.32969 | 0.32969 | 0.0 | 5.79 Comm | 0.15138 | 0.15138 | 0.15138 | 0.0 | 2.66 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.01 Modify | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.04 Other | | 0.7109 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 162 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 : 1657104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657104 -2602.3756 -2602.3756 3862.5324 -2460.4004 3519.046 10528.951 -2602.3756 0 1657200 -2602.3894 -2602.3894 285.43843 112.79269 85.186136 658.33646 -2602.3894 0 1657300 -2602.3895 -2602.3895 -1.3816617 15.461793 9.6746044 -29.281382 -2602.3895 0 1657400 -2602.3895 -2602.3895 -3.7237442 -10.575515 0.21856868 -0.81428672 -2602.3895 0 1657500 -2602.3895 -2602.3895 -0.027691015 -0.022619616 -0.023310023 -0.037143407 -2602.3895 0 1657580 -2602.3895 -2602.3895 -0.0022835043 -0.0025554629 -0.0013310478 -0.0029640021 -2602.3895 0 Loop time of 1.93922 on 1 procs for 476 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 = -2602.37560734 -2602.38950194 -2602.38950194 Force two-norm initial, final = 7.99262 4.82274e-06 Force max component initial, final = 7.03485 1.98034e-06 Final line search alpha, max atom move = 1 1.98034e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3166 | 1.3166 | 1.3166 | 0.0 | 67.89 Neigh | 0.36899 | 0.36899 | 0.36899 | 0.0 | 19.03 Comm | 0.063723 | 0.063723 | 0.063723 | 0.0 | 3.29 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.03 Other | | 0.1891 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 169 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 : 1657580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657580 -2602.1204 -2602.1204 2190.8442 -1338.6058 2044.0824 5867.0559 -2602.1204 0 1657600 -2602.1241 -2602.1241 185.2927 1511.0302 -56.830564 -898.32155 -2602.1241 0 1657700 -2602.1246 -2602.1246 -18.838894 -17.4176 35.852918 -74.952 -2602.1246 0 1657800 -2602.1246 -2602.1246 -8.6052625 -35.308833 -4.0564347 13.549481 -2602.1246 0 1657900 -2602.1246 -2602.1246 0.048212238 0.1275297 -0.1587255 0.17583252 -2602.1246 0 1658000 -2602.1246 -2602.1246 0.23467622 0.69805671 0.75866064 -0.75268869 -2602.1246 0 1658010 -2602.1246 -2602.1246 0.073582431 0.12401882 -0.10360852 0.20033699 -2602.1246 0 Loop time of 1.93502 on 1 procs for 430 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 = -2602.12035754 -2602.12459807 -2602.12459807 Force two-norm initial, final = 4.45657 0.000211458 Force max component initial, final = 3.92056 0.000133871 Final line search alpha, max atom move = 1 0.000133871 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 72.50 Neigh | 0.28039 | 0.28039 | 0.28039 | 0.0 | 14.49 Comm | 0.074263 | 0.074263 | 0.074263 | 0.0 | 3.84 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.03 Other | | 0.1767 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 140 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 : 1658010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658010 -2602.0898 -2602.0898 292.87223 -182.64102 266.04398 795.21373 -2602.0898 0 1658100 -2602.0899 -2602.0899 -79.22448 -51.762632 -19.78135 -166.12946 -2602.0899 0 1658200 -2602.0899 -2602.0899 -1.8574136 -1.3655123 -1.3668842 -2.8398444 -2602.0899 0 1658300 -2602.0899 -2602.0899 -0.82795149 -0.87116597 -0.71753862 -0.89514988 -2602.0899 0 1658400 -2602.0899 -2602.0899 -2.3642292 -2.3958566 -1.7505605 -2.9462706 -2602.0899 0 1658500 -2602.0899 -2602.0899 0.0011863209 0.0071675572 -0.00031982091 -0.0032887734 -2602.0899 0 1658600 -2602.0899 -2602.0899 -2.0020333e-05 2.2134287e-05 0.00014042278 -0.00022261807 -2602.0899 0 1658700 -2602.0899 -2602.0899 -2.0890679e-05 -1.9454696e-05 -3.0301499e-05 -1.2915843e-05 -2602.0899 0 1658800 -2602.0899 -2602.0899 4.3716093e-07 2.2207842e-07 7.4218831e-07 3.4721607e-07 -2602.0899 0 1658803 -2602.0899 -2602.0899 -2.8311292e-07 -3.3070196e-07 -2.5393562e-07 -2.6470118e-07 -2602.0899 0 Loop time of 2.20626 on 1 procs for 793 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 = -2602.08977406 -2602.08985938 -2602.08985938 Force two-norm initial, final = 0.605258 4.73731e-10 Force max component initial, final = 0.53143 2.21006e-10 Final line search alpha, max atom move = 1 2.21006e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7593 | 1.7593 | 1.7593 | 0.0 | 79.74 Neigh | 0.09952 | 0.09952 | 0.09952 | 0.0 | 4.51 Comm | 0.096403 | 0.096403 | 0.096403 | 0.0 | 4.37 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.05 Other | | 0.2497 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658803 -2602.2836 -2602.2836 -1633.6273 697.07265 -1399.1318 -4198.8229 -2602.2836 0 1658900 -2602.2857 -2602.2857 126.37326 -5.6773282 115.46945 269.32764 -2602.2857 0 1659000 -2602.2858 -2602.2858 -9.6036026 -19.774961 -12.681158 3.6453105 -2602.2858 0 1659100 -2602.2858 -2602.2858 -3.2024569 -5.3114352 -4.5450034 0.24906792 -2602.2858 0 1659200 -2602.2858 -2602.2858 0.59421354 1.26531 0.10337007 0.41396056 -2602.2858 0 1659282 -2602.2858 -2602.2858 0.74097362 0.86709302 0.43214281 0.92368505 -2602.2858 0 Loop time of 1.39175 on 1 procs for 479 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 = -2602.28359291 -2602.28575937 -2602.28575937 Force two-norm initial, final = 3.13917 0.00102349 Force max component initial, final = 2.80604 0.000617294 Final line search alpha, max atom move = 1 0.000617294 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 75.16 Neigh | 0.14069 | 0.14069 | 0.14069 | 0.0 | 10.11 Comm | 0.040883 | 0.040883 | 0.040883 | 0.0 | 2.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.05 Other | | 0.1633 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659282 -2602.6978 -2602.6978 -3090.9334 2186.1542 -2872.4033 -8586.5511 -2602.6978 0 1659300 -2602.7063 -2602.7063 -238.47613 -47.312263 -241.81967 -426.29646 -2602.7063 0 1659400 -2602.7075 -2602.7075 118.49557 348.26373 -142.60777 149.83075 -2602.7075 0 1659500 -2602.7075 -2602.7075 -0.80223854 -2.1421943 -16.852084 16.587563 -2602.7075 0 1659600 -2602.7075 -2602.7075 -3.684885 -6.1965742 0.47939225 -5.3374731 -2602.7075 0 1659700 -2602.7075 -2602.7075 0.63863585 0.83008886 0.85828234 0.22753634 -2602.7075 0 1659800 -2602.7075 -2602.7075 0.16930269 0.30943957 -0.039974328 0.23844282 -2602.7075 0 1659900 -2602.7075 -2602.7075 0.13595587 0.3060818 0.024320957 0.077464864 -2602.7075 0 1660000 -2602.7075 -2602.7075 0.00040483039 0.0019585226 -0.0057539997 0.0050099683 -2602.7075 0 1660062 -2602.7075 -2602.7075 0.0002790092 0.00016972044 0.00035308955 0.00031421761 -2602.7075 0 Loop time of 2.5972 on 1 procs for 780 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 = -2602.6977824 -2602.70753765 -2602.70753765 Force two-norm initial, final = 6.54041 3.36427e-07 Force max component initial, final = 5.73799 2.35931e-07 Final line search alpha, max atom move = 1 2.35931e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9215 | 1.9215 | 1.9215 | 0.0 | 73.99 Neigh | 0.26594 | 0.26594 | 0.26594 | 0.0 | 10.24 Comm | 0.083933 | 0.083933 | 0.083933 | 0.0 | 3.23 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.04 Other | | 0.3245 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 114 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 : 1660062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660062 -2603.3181 -2603.3181 -4696.2301 3154.2996 -4455.6426 -12787.347 -2603.3181 0 1660100 -2603.3383 -2603.3383 -653.70695 -307.99597 -221.71967 -1431.4052 -2603.3383 0 1660200 -2603.3399 -2603.3399 -29.038115 -49.718243 -34.699885 -2.6962182 -2603.3399 0 1660300 -2603.34 -2603.34 0.13536759 16.178257 17.851641 -33.623795 -2603.34 0 1660400 -2603.34 -2603.34 -3.1549823 0.1003227 -6.3576747 -3.207595 -2603.34 0 1660500 -2603.34 -2603.34 -0.50462416 -2.3404503 1.7904003 -0.96382245 -2603.34 0 1660600 -2603.34 -2603.34 -0.12998876 -0.0010746531 -0.36411319 -0.024778424 -2603.34 0 1660700 -2603.34 -2603.34 0.0058152583 0.0049934247 0.0097708262 0.0026815241 -2603.34 0 1660719 -2603.34 -2603.34 0.0095513274 0.013757498 0.012324063 0.0025724211 -2603.34 0 Loop time of 2.31385 on 1 procs for 657 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 = -2603.31809321 -2603.33996076 -2603.33996076 Force two-norm initial, final = 9.75776 1.25512e-05 Force max component initial, final = 8.54422 9.19036e-06 Final line search alpha, max atom move = 1 9.19036e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.593 | 1.593 | 1.593 | 0.0 | 68.85 Neigh | 0.34944 | 0.34944 | 0.34944 | 0.0 | 15.10 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 5.27 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.04 Other | | 0.2483 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 152 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 : 1660719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660719 -2604.1154 -2604.1154 -5893.1903 4249.5537 -5903.2061 -16025.919 -2604.1154 0 1660800 -2604.1506 -2604.1506 -1031.1697 -498.27206 -1787.8205 -807.41656 -2604.1506 0 1660900 -2604.1509 -2604.1509 -9.2871942 5.3949117 -28.25661 -4.9998847 -2604.1509 0 1661000 -2604.1509 -2604.1509 -21.369158 -39.011362 -41.932051 16.835939 -2604.1509 0 1661100 -2604.1509 -2604.1509 0.24306757 0.40583161 0.092225932 0.23114517 -2604.1509 0 1661200 -2604.1509 -2604.1509 0.07796457 -0.011277292 0.17292285 0.07224815 -2604.1509 0 1661300 -2604.1509 -2604.1509 0.060927205 0.0088530982 0.14068751 0.03324101 -2604.1509 0 1661400 -2604.1509 -2604.1509 0.066949286 0.0081470904 0.10212202 0.090578744 -2604.1509 0 1661500 -2604.1509 -2604.1509 0.0030302651 0.072584522 -0.022111673 -0.041382054 -2604.1509 0 1661600 -2604.1509 -2604.1509 -0.016737562 -0.020347356 -0.012362235 -0.017503096 -2604.1509 0 1661700 -2604.1509 -2604.1509 0.00013472295 -0.00089131036 0.00055791094 0.00073756826 -2604.1509 0 1661701 -2604.1509 -2604.1509 0.0053427148 0.0099285466 0.0048426805 0.0012569174 -2604.1509 0 Loop time of 2.88931 on 1 procs for 982 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 = -2604.11542619 -2604.15087003 -2604.15087003 Force two-norm initial, final = 12.3519 7.57745e-06 Force max component initial, final = 10.7063 6.63089e-06 Final line search alpha, max atom move = 1 6.63089e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2309 | 2.2309 | 2.2309 | 0.0 | 77.21 Neigh | 0.23144 | 0.23144 | 0.23144 | 0.0 | 8.01 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 3.85 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.04 Other | | 0.3142 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 214 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 : 1661701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661701 -2605.0328 -2605.0328 -6750.2047 5390.9208 -7247.3666 -18394.168 -2605.0328 0 1661800 -2605.0791 -2605.0791 42.930658 96.64791 -66.91681 99.060874 -2605.0791 0 1661900 -2605.0793 -2605.0793 -15.291077 19.027236 -4.742206 -60.158259 -2605.0793 0 1662000 -2605.0793 -2605.0793 7.3764991 12.922427 1.1288281 8.0782423 -2605.0793 0 1662100 -2605.0793 -2605.0793 -3.1909635 -5.93911 0.36460776 -3.9983882 -2605.0793 0 1662200 -2605.0793 -2605.0793 -0.36794426 -0.54373455 -1.115169 0.5550708 -2605.0793 0 1662300 -2605.0793 -2605.0793 -0.14971333 -0.18216437 -0.33793 0.07095439 -2605.0793 0 1662400 -2605.0793 -2605.0793 -0.34488778 0.033195313 -0.4186008 -0.64925786 -2605.0793 0 1662500 -2605.0793 -2605.0793 0.014710401 0.059818469 0.050510279 -0.066197545 -2605.0793 0 1662600 -2605.0793 -2605.0793 0.035494493 0.036979147 0.12755275 -0.058048414 -2605.0793 0 1662700 -2605.0793 -2605.0793 -0.012432356 -0.0053947262 -0.0023038925 -0.02959845 -2605.0793 0 1662800 -2605.0793 -2605.0793 -0.00073140642 -0.011626612 -0.0052878219 0.014720214 -2605.0793 0 1662900 -2605.0793 -2605.0793 0.00022620854 0.00016619445 0.00023070123 0.00028172992 -2605.0793 0 1663000 -2605.0793 -2605.0793 3.1789927e-07 8.8538583e-08 5.1998946e-09 8.5995933e-07 -2605.0793 0 1663038 -2605.0793 -2605.0793 6.0304724e-08 1.5934892e-07 4.1821511e-08 -2.0256258e-08 -2605.0793 0 Loop time of 3.21332 on 1 procs for 1337 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 = -2605.03281248 -2605.07934573 -2605.07934573 Force two-norm initial, final = 14.3487 1.92563e-10 Force max component initial, final = 12.2858 1.06393e-10 Final line search alpha, max atom move = 1 1.06393e-10 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4875 | 2.4875 | 2.4875 | 0.0 | 77.41 Neigh | 0.2537 | 0.2537 | 0.2537 | 0.0 | 7.90 Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 4.06 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.05 Other | | 0.3398 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62812 ave 62812 max 62812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62812 Ave neighs/atom = 541.483 Neighbor list builds = 153 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 : 1663038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663038 -2605.9739 -2605.9739 -6809.1112 6602.2172 -8541.8576 -18487.693 -2605.9739 0 1663100 -2606.0209 -2606.0209 504.49018 -134.37166 1301.9415 345.90069 -2606.0209 0 1663200 -2606.0218 -2606.0218 -16.402434 13.831386 -56.316993 -6.7216944 -2606.0218 0 1663300 -2606.0218 -2606.0218 8.9231966 11.265628 6.4280357 9.0759259 -2606.0218 0 1663400 -2606.0218 -2606.0218 -36.015504 -92.992704 -35.051355 19.997547 -2606.0218 0 1663500 -2606.0218 -2606.0218 -4.0678688 7.3563325 -16.115607 -3.4443316 -2606.0218 0 1663600 -2606.0218 -2606.0218 -0.36308179 -0.50126645 -0.085215029 -0.50276388 -2606.0218 0 1663700 -2606.0218 -2606.0218 -0.26636105 -0.019988683 -0.23606431 -0.54303017 -2606.0218 0 1663800 -2606.0218 -2606.0218 0.00073930315 -0.0018108947 0.0011939911 0.002834813 -2606.0218 0 1663891 -2606.0218 -2606.0218 -2.3155701e-06 -3.133641e-06 -5.8382183e-07 -3.2292476e-06 -2606.0218 0 Loop time of 2.22358 on 1 procs for 853 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 = -2605.97388668 -2606.02181258 -2606.02181258 Force two-norm initial, final = 14.9461 3.35453e-09 Force max component initial, final = 12.3453 2.15648e-09 Final line search alpha, max atom move = 1 2.15648e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 74.11 Neigh | 0.27687 | 0.27687 | 0.27687 | 0.0 | 12.45 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 5.57 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Other | | 0.1736 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 541.276 Neighbor list builds = 174 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 : 1663891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663891 -2606.777 -2606.777 -5578.719 8000.1698 -9491.1281 -15245.199 -2606.777 0 1663900 -2606.8026 -2606.8026 1667.4477 4304.3357 -4782.1563 5480.1638 -2606.8026 0 1664000 -2606.8112 -2606.8112 -167.40019 -83.720051 -256.91252 -161.568 -2606.8112 0 1664100 -2606.8112 -2606.8112 -13.487355 -31.977649 -11.708854 3.224439 -2606.8112 0 1664200 -2606.8112 -2606.8112 25.976913 -15.12195 45.242063 47.810625 -2606.8112 0 1664300 -2606.8112 -2606.8112 -1.19612 -1.2279355 -1.290946 -1.0694784 -2606.8112 0 1664400 -2606.8112 -2606.8112 -0.018888639 -0.09344711 -0.11360923 0.15039042 -2606.8112 0 1664500 -2606.8112 -2606.8112 0.00025470386 4.6820511e-05 2.9080628e-05 0.00068821045 -2606.8112 0 1664600 -2606.8112 -2606.8112 5.2876653e-07 5.2713135e-06 -4.132008e-06 4.4699409e-07 -2606.8112 0 1664700 -2606.8112 -2606.8112 3.4543954e-07 1.2948138e-07 7.1726157e-07 1.8957567e-07 -2606.8112 0 1664719 -2606.8112 -2606.8112 4.9032045e-08 2.005867e-07 -1.9787008e-07 1.4437952e-07 -2606.8112 0 Loop time of 2.42982 on 1 procs for 828 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 = -2606.77702674 -2606.81122321 -2606.81122321 Force two-norm initial, final = 13.6306 2.30789e-10 Force max component initial, final = 10.1777 1.33855e-10 Final line search alpha, max atom move = 1 1.33855e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7631 | 1.7631 | 1.7631 | 0.0 | 72.56 Neigh | 0.32169 | 0.32169 | 0.32169 | 0.0 | 13.24 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 5.22 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.04 Other | | 0.2169 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62780 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 541.207 Neighbor list builds = 152 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 : 1664719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664719 -2607.2146 -2607.2146 -2932.5018 9310.9156 -9946.1973 -8162.2236 -2607.2146 0 1664800 -2607.2255 -2607.2255 143.55464 261.4141 -161.87976 331.12956 -2607.2255 0 1664900 -2607.2256 -2607.2256 -10.84642 -18.230902 4.0876657 -18.396024 -2607.2256 0 1665000 -2607.2256 -2607.2256 -19.899239 -39.733958 15.819566 -35.783326 -2607.2256 0 1665100 -2607.2256 -2607.2256 -3.5079524 -7.4683294 3.2678511 -6.323379 -2607.2256 0 1665200 -2607.2256 -2607.2256 -1.0177861 -1.1793288 -0.67574153 -1.198288 -2607.2256 0 1665300 -2607.2256 -2607.2256 -0.42725299 -0.3033269 -0.46911105 -0.50932103 -2607.2256 0 1665400 -2607.2256 -2607.2256 -0.13267714 -0.11715258 -0.13579442 -0.14508441 -2607.2256 0 1665500 -2607.2256 -2607.2256 -0.00036344441 -0.00081704707 5.2408814e-05 -0.00032569498 -2607.2256 0 1665600 -2607.2256 -2607.2256 -6.7769811e-08 1.9184332e-06 -1.7784412e-07 -1.9438985e-06 -2607.2256 0 1665673 -2607.2256 -2607.2256 -8.0730857e-08 -9.7986295e-08 -3.7587991e-08 -1.0661829e-07 -2607.2256 0 Loop time of 2.53684 on 1 procs for 954 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 = -2607.2146313 -2607.22557959 -2607.22557959 Force two-norm initial, final = 10.7847 1.3222e-10 Force max component initial, final = 6.63879 7.11671e-11 Final line search alpha, max atom move = 1 7.11671e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9391 | 1.9391 | 1.9391 | 0.0 | 76.44 Neigh | 0.28296 | 0.28296 | 0.28296 | 0.0 | 11.15 Comm | 0.079119 | 0.079119 | 0.079119 | 0.0 | 3.12 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.05 Other | | 0.2343 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 148 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 : 1665673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665673 -2607.0396 -2607.0396 1438.6194 10223.147 -9473.8381 3566.549 -2607.0396 0 1665700 -2607.0427 -2607.0427 47.575537 50.299015 32.263741 60.163854 -2607.0427 0 1665800 -2607.0429 -2607.0429 8.6016493 10.82326 4.1423472 10.83934 -2607.0429 0 1665900 -2607.0429 -2607.0429 -2.9214424 10.390634 -1.8199319 -17.33503 -2607.0429 0 1666000 -2607.0429 -2607.0429 0.6525512 0.45902749 0.27565957 1.2229666 -2607.0429 0 1666100 -2607.0429 -2607.0429 0.00035559571 -0.18084915 0.088661821 0.093254113 -2607.0429 0 1666118 -2607.0429 -2607.0429 0.0043033532 0.075792332 -0.0176078 -0.045274473 -2607.0429 0 Loop time of 1.57053 on 1 procs for 445 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 = -2607.03959675 -2607.04285424 -2607.04285424 Force two-norm initial, final = 9.64114 6.1529e-05 Force max component initial, final = 6.82299 5.05747e-05 Final line search alpha, max atom move = 1 5.05747e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 75.36 Neigh | 0.2077 | 0.2077 | 0.2077 | 0.0 | 13.23 Comm | 0.052164 | 0.052164 | 0.052164 | 0.0 | 3.32 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.03 Other | | 0.1265 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666118 -2606.1022 -2606.1022 6915.3275 10183.704 -8166.2108 18728.489 -2606.1022 0 1666200 -2606.1473 -2606.1473 -299.93669 -452.8369 -650.52315 203.54997 -2606.1473 0 1666300 -2606.1482 -2606.1482 -32.293574 64.821136 -167.94226 6.2404033 -2606.1482 0 1666400 -2606.1482 -2606.1482 3.0928955 11.756297 -25.368855 22.891244 -2606.1482 0 1666500 -2606.1482 -2606.1482 3.5645132 5.4617363 7.4293887 -2.1975856 -2606.1482 0 1666600 -2606.1482 -2606.1482 0.097384472 0.023372418 0.19822844 0.070552561 -2606.1482 0 1666700 -2606.1482 -2606.1482 -0.0011311946 -0.0053461123 0.0011892108 0.00076331758 -2606.1482 0 1666800 -2606.1482 -2606.1482 -0.00022022754 -0.00011347246 -0.00022991129 -0.00031729887 -2606.1482 0 1666900 -2606.1482 -2606.1482 -3.055507e-09 1.155105e-07 3.9413931e-07 -5.1881633e-07 -2606.1482 0 1666908 -2606.1482 -2606.1482 2.1522039e-08 4.6319979e-07 9.0256627e-07 -1.3011999e-06 -2606.1482 0 Loop time of 2.58774 on 1 procs for 790 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 = -2606.10218607 -2606.14820003 -2606.14820003 Force two-norm initial, final = 15.9034 1.1049e-09 Force max component initial, final = 12.5001 8.6841e-10 Final line search alpha, max atom move = 1 8.6841e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8888 | 1.8888 | 1.8888 | 0.0 | 72.99 Neigh | 0.33735 | 0.33735 | 0.33735 | 0.0 | 13.04 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 4.53 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.031149 | 0.031149 | 0.031149 | 0.0 | 1.20 Other | | 0.213 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 164 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 : 1666908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666908 -2604.4719 -2604.4719 12458.9 9175.9352 -6167.071 34367.837 -2604.4719 0 1667000 -2604.6122 -2604.6122 388.27995 611.87155 602.28373 -49.315428 -2604.6122 0 1667100 -2604.6127 -2604.6127 159.937 243.6625 207.72089 28.427615 -2604.6127 0 1667200 -2604.6127 -2604.6127 -5.3322285 -7.1207643 -7.3158251 -1.5600961 -2604.6127 0 1667300 -2604.6127 -2604.6127 3.4721069 1.3762825 2.5154441 6.5245941 -2604.6127 0 1667400 -2604.6127 -2604.6127 -4.05682 -3.903634 -5.6215131 -2.6453128 -2604.6127 0 1667500 -2604.6127 -2604.6127 0.013113516 0.0072966522 -0.013064856 0.045108753 -2604.6127 0 1667544 -2604.6127 -2604.6127 -0.019239278 -0.016614902 0.0087744613 -0.049877394 -2604.6127 0 Loop time of 2.42776 on 1 procs for 636 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 = -2604.47185306 -2604.61271693 -2604.61271693 Force two-norm initial, final = 25.4696 3.60006e-05 Force max component initial, final = 22.9433 3.32936e-05 Final line search alpha, max atom move = 1 3.32936e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6049 | 1.6049 | 1.6049 | 0.0 | 66.10 Neigh | 0.37516 | 0.37516 | 0.37516 | 0.0 | 15.45 Comm | 0.15461 | 0.15461 | 0.15461 | 0.0 | 6.37 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.03 Other | | 0.2923 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 191 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 : 1667544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667544 -2602.414 -2602.414 16332.243 6987.142 -4146.2828 46155.869 -2602.414 0 1667600 -2602.6464 -2602.6464 6479.6629 8597.5745 5045.2061 5796.208 -2602.6464 0 1667700 -2602.654 -2602.654 -56.230182 -35.756523 -57.99178 -74.942243 -2602.654 0 1667800 -2602.6542 -2602.6542 170.64809 175.58876 166.40445 169.95105 -2602.6542 0 1667900 -2602.6543 -2602.6543 1.4116558 -1.1706982 2.2944013 3.1112642 -2602.6543 0 1668000 -2602.6543 -2602.6543 0.54176085 1.2855859 0.48238692 -0.14269029 -2602.6543 0 1668100 -2602.6543 -2602.6543 -0.10310234 -0.25851816 -0.11380365 0.063014807 -2602.6543 0 1668200 -2602.6543 -2602.6543 -0.009581983 -0.0075313805 -0.011946811 -0.0092677575 -2602.6543 0 1668300 -2602.6543 -2602.6543 -0.00021241767 0.0044140218 -0.0047110458 -0.00034022901 -2602.6543 0 1668400 -2602.6543 -2602.6543 -3.6644446e-07 7.2579651e-07 -3.7064088e-06 1.881279e-06 -2602.6543 0 1668493 -2602.6543 -2602.6543 -3.0575744e-08 -3.4689672e-08 -9.1138004e-08 3.4100442e-08 -2602.6543 0 Loop time of 3.337 on 1 procs for 949 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 = -2602.41395124 -2602.65425057 -2602.65425057 Force two-norm initial, final = 33.159 8.48522e-11 Force max component initial, final = 30.8246 6.09003e-11 Final line search alpha, max atom move = 1 6.09003e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4293 | 2.4293 | 2.4293 | 0.0 | 72.80 Neigh | 0.39149 | 0.39149 | 0.39149 | 0.0 | 11.73 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 4.39 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.65 Other | | 0.3475 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 166 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 : 1668493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668493 -2600.2239 -2600.2239 18163.694 4640.7642 -2531.5615 52381.878 -2600.2239 0 1668500 -2600.4311 -2600.4311 5615.1421 1580.956 4327.0646 10937.406 -2600.4311 0 1668600 -2600.5199 -2600.5199 -176.63982 -250.49222 -169.30848 -110.11877 -2600.5199 0 1668700 -2600.5206 -2600.5206 0.9241854 -35.41586 19.954564 18.233852 -2600.5206 0 1668800 -2600.5207 -2600.5207 -43.283053 -34.403441 -9.4672978 -85.97842 -2600.5207 0 1668900 -2600.5207 -2600.5207 -15.126041 -10.729991 -5.1445855 -29.503547 -2600.5207 0 1669000 -2600.5207 -2600.5207 1.3426031 1.0837206 -0.63057369 3.5746624 -2600.5207 0 1669100 -2600.5207 -2600.5207 -0.2667171 -0.69958776 0.79338115 -0.89394471 -2600.5207 0 1669200 -2600.5207 -2600.5207 -0.081911357 -0.84078061 0.94946956 -0.35442302 -2600.5207 0 1669300 -2600.5207 -2600.5207 -0.005777967 0.0057625717 -0.050965546 0.027869073 -2600.5207 0 1669307 -2600.5207 -2600.5207 0.0055424228 0.034401434 -0.0021026364 -0.015671529 -2600.5207 0 Loop time of 2.55749 on 1 procs for 814 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 = -2600.22389228 -2600.52067027 -2600.52067027 Force two-norm initial, final = 37.2625 2.55453e-05 Force max component initial, final = 35.0008 2.30026e-05 Final line search alpha, max atom move = 1 2.30026e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7993 | 1.7993 | 1.7993 | 0.0 | 70.36 Neigh | 0.48683 | 0.48683 | 0.48683 | 0.0 | 19.04 Comm | 0.07315 | 0.07315 | 0.07315 | 0.0 | 2.86 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.03 Other | | 0.197 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 210 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 : 1669307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669307 -2598.1026 -2598.1026 18119.885 2060.4098 -1365.8011 53665.045 -2598.1026 0 1669400 -2598.4043 -2598.4043 501.84558 584.97416 745.75791 174.80466 -2598.4043 0 1669500 -2598.4066 -2598.4066 -16.401576 -45.527941 -20.365824 16.689035 -2598.4066 0 1669600 -2598.4067 -2598.4067 -80.394259 -21.308553 8.5314989 -228.40572 -2598.4067 0 1669700 -2598.4067 -2598.4067 -10.138934 -2.9516578 -19.241861 -8.223282 -2598.4067 0 1669800 -2598.4067 -2598.4067 -0.16513363 -0.28033593 -0.8794594 0.66439446 -2598.4067 0 1669900 -2598.4067 -2598.4067 -2.4747238 -0.93140649 -4.0044398 -2.4883252 -2598.4067 0 1670000 -2598.4067 -2598.4067 -0.17236374 -0.58466891 -0.089702891 0.15728058 -2598.4067 0 1670100 -2598.4067 -2598.4067 0.0016016914 0.0003736397 0.0028855012 0.0015459332 -2598.4067 0 1670200 -2598.4067 -2598.4067 2.3886723e-05 -3.4171851e-05 8.2464441e-05 2.3367581e-05 -2598.4067 0 1670257 -2598.4067 -2598.4067 -3.2341372e-05 -1.8789442e-05 -2.8097149e-05 -5.0137525e-05 -2598.4067 0 Loop time of 3.2773 on 1 procs for 950 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 = -2598.10258778 -2598.40666288 -2598.40666288 Force two-norm initial, final = 38.0011 4.049e-08 Force max component initial, final = 35.8794 3.35185e-08 Final line search alpha, max atom move = 1 3.35185e-08 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3299 | 2.3299 | 2.3299 | 0.0 | 71.09 Neigh | 0.48167 | 0.48167 | 0.48167 | 0.0 | 14.70 Comm | 0.15252 | 0.15252 | 0.15252 | 0.0 | 4.65 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.03 Other | | 0.3118 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 247 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 : 1670257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670257 -2596.1597 -2596.1597 17026.803 250.6568 -604.82143 51434.572 -2596.1597 0 1670300 -2596.4189 -2596.4189 613.12684 5350.1515 3642.6672 -7153.4382 -2596.4189 0 1670400 -2596.4344 -2596.4344 168.01927 -26.931745 453.24873 77.740838 -2596.4344 0 1670500 -2596.4347 -2596.4347 6.765553 31.659707 -1.3383453 -10.024703 -2596.4347 0 1670600 -2596.4347 -2596.4347 6.1253263 9.136841 32.74473 -23.505592 -2596.4347 0 1670700 -2596.4347 -2596.4347 -1.2718211 -1.8965014 -0.6057507 -1.3132112 -2596.4347 0 1670800 -2596.4347 -2596.4347 -0.14551869 -0.23610679 0.085400384 -0.28584966 -2596.4347 0 1670900 -2596.4347 -2596.4347 -0.035135438 -0.0024618859 -0.0261426 -0.07680183 -2596.4347 0 1671000 -2596.4347 -2596.4347 -0.0001308865 -0.00022854435 -8.884558e-05 -7.5269564e-05 -2596.4347 0 1671100 -2596.4347 -2596.4347 -9.722598e-09 -7.3526728e-08 4.4866408e-08 -5.0747463e-10 -2596.4347 0 1671132 -2596.4347 -2596.4347 -4.6610337e-08 -3.5199919e-08 -2.4889406e-07 1.4426297e-07 -2596.4347 0 Loop time of 3.06385 on 1 procs for 875 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 = -2596.159728 -2596.43472012 -2596.43472012 Force two-norm initial, final = 36.3523 1.96645e-10 Force max component initial, final = 34.4097 1.66601e-10 Final line search alpha, max atom move = 1 1.66601e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2479 | 2.2479 | 2.2479 | 0.0 | 73.37 Neigh | 0.40905 | 0.40905 | 0.40905 | 0.0 | 13.35 Comm | 0.094607 | 0.094607 | 0.094607 | 0.0 | 3.09 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.03 Other | | 0.311 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 226 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 : 1671132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671132 -2594.4346 -2594.4346 15448.427 -797.22825 -201.57764 47344.088 -2594.4346 0 1671200 -2594.6613 -2594.6613 -1075.6015 -2087.0748 -1807.0161 667.28649 -2594.6613 0 1671300 -2594.6653 -2594.6653 -60.056452 -8.7550745 -64.729208 -106.68507 -2594.6653 0 1671400 -2594.6653 -2594.6653 -12.554357 1.7216743 -29.773431 -9.6113154 -2594.6653 0 1671500 -2594.6653 -2594.6653 1.3563554 -0.10662289 5.6105632 -1.4348742 -2594.6653 0 1671600 -2594.6653 -2594.6653 -3.4357506 16.029212 7.4967902 -33.833254 -2594.6653 0 1671700 -2594.6653 -2594.6653 -0.084440054 -0.30858009 0.27339553 -0.2181356 -2594.6653 0 1671713 -2594.6653 -2594.6653 0.32004927 0.8289017 0.080835884 0.050410226 -2594.6653 0 Loop time of 2.05481 on 1 procs for 581 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 = -2594.4346409 -2594.66532128 -2594.66532128 Force two-norm initial, final = 33.4192 0.000597525 Force max component initial, final = 31.6924 0.000555242 Final line search alpha, max atom move = 1 0.000555242 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 64.58 Neigh | 0.46804 | 0.46804 | 0.46804 | 0.0 | 22.78 Comm | 0.084765 | 0.084765 | 0.084765 | 0.0 | 4.13 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.03 Other | | 0.1741 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 224 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 : 1671713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671713 -2592.9419 -2592.9419 13749.12 -1238.4086 4.7246879 42481.043 -2592.9419 0 1671800 -2593.1244 -2593.1244 -396.58733 -613.73014 396.34928 -972.38113 -2593.1244 0 1671900 -2593.1249 -2593.1249 -18.796405 -23.576411 -24.720571 -8.0922342 -2593.1249 0 1672000 -2593.125 -2593.125 4.8026524 4.3560535 4.3056123 5.7462914 -2593.125 0 1672100 -2593.125 -2593.125 0.6928016 -0.2749652 0.7162855 1.6370845 -2593.125 0 1672200 -2593.125 -2593.125 -0.17080172 -0.0049639379 -0.27398964 -0.23345157 -2593.125 0 1672276 -2593.125 -2593.125 0.00030393796 -0.020773509 -0.029534829 0.051220151 -2593.125 0 Loop time of 1.96547 on 1 procs for 563 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 = -2592.94191115 -2593.12496286 -2593.12496286 Force two-norm initial, final = 29.936 4.29205e-05 Force max component initial, final = 28.4534 3.43064e-05 Final line search alpha, max atom move = 1 3.43064e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 69.61 Neigh | 0.33378 | 0.33378 | 0.33378 | 0.0 | 16.98 Comm | 0.067955 | 0.067955 | 0.067955 | 0.0 | 3.46 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.03 Other | | 0.1947 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 183 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 : 1672276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672276 -2591.6798 -2591.6798 11471.457 -1881.5175 150.3503 36145.538 -2591.6798 0 1672300 -2591.8004 -2591.8004 5893.9032 2957.7234 6221.3169 8502.6694 -2591.8004 0 1672400 -2591.8154 -2591.8154 8.2802023 -201.88484 239.09697 -12.37152 -2591.8154 0 1672500 -2591.8154 -2591.8154 -24.36276 -8.8594041 -25.829633 -38.399243 -2591.8154 0 1672600 -2591.8154 -2591.8154 14.792631 39.138162 0.28868671 4.9510434 -2591.8154 0 1672700 -2591.8154 -2591.8154 -3.010128 -2.2940354 -2.6744845 -4.0618641 -2591.8154 0 1672750 -2591.8154 -2591.8154 0.76483442 2.172781 0.047294263 0.074427943 -2591.8154 0 Loop time of 1.66357 on 1 procs for 474 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 = -2591.67980991 -2591.81539945 -2591.81539945 Force two-norm initial, final = 25.5001 0.00175113 Force max component initial, final = 24.2229 0.00145684 Final line search alpha, max atom move = 1 0.00145684 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 61.29 Neigh | 0.44989 | 0.44989 | 0.44989 | 0.0 | 27.04 Comm | 0.069645 | 0.069645 | 0.069645 | 0.0 | 4.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.03 Other | | 0.1238 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 191 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 : 1672750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672750 -2590.6323 -2590.6323 9440.534 -2070.4808 181.37475 30210.708 -2590.6323 0 1672800 -2590.7251 -2590.7251 -1378.2556 -3199.4599 -1055.6759 120.36901 -2590.7251 0 1672900 -2590.728 -2590.728 40.57604 76.127443 28.515746 17.084932 -2590.728 0 1673000 -2590.728 -2590.728 11.788003 69.819774 -31.185505 -3.2702595 -2590.728 0 1673100 -2590.728 -2590.728 -6.8254233 -6.2517144 -5.7100197 -8.5145357 -2590.728 0 1673200 -2590.728 -2590.728 1.0424967 -1.3318639 4.3251645 0.13418941 -2590.728 0 1673300 -2590.728 -2590.728 -0.0057916879 -0.0981177 0.053705132 0.027037505 -2590.728 0 1673400 -2590.728 -2590.728 0.00010042381 0.0018406153 -0.0025323148 0.00099297099 -2590.728 0 1673500 -2590.728 -2590.728 0.00010325251 0.00015159977 4.3333435e-05 0.00011482434 -2590.728 0 1673508 -2590.728 -2590.728 5.7658741e-06 4.7046164e-06 7.0291446e-06 5.5638614e-06 -2590.728 0 Loop time of 2.49874 on 1 procs for 758 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 = -2590.63228274 -2590.72803666 -2590.72803666 Force two-norm initial, final = 21.3212 1.07718e-08 Force max component initial, final = 20.255 4.71441e-09 Final line search alpha, max atom move = 1 4.71441e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6277 | 1.6277 | 1.6277 | 0.0 | 65.14 Neigh | 0.45485 | 0.45485 | 0.45485 | 0.0 | 18.20 Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 5.36 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.04 Other | | 0.2813 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 218 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 : 1673508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673508 -2589.7894 -2589.7894 7651.4742 -1755.7609 240.27621 24469.907 -2589.7894 0 1673600 -2589.8526 -2589.8526 -90.338797 -81.499584 -93.595639 -95.921167 -2589.8526 0 1673700 -2589.8528 -2589.8528 5.2043264 6.7167295 0.37355527 8.5226945 -2589.8528 0 1673800 -2589.8529 -2589.8529 -7.5492064 -10.273014 -30.19422 17.819616 -2589.8529 0 1673900 -2589.8529 -2589.8529 2.601386 2.2487315 2.3963925 3.1590341 -2589.8529 0 1674000 -2589.8529 -2589.8529 -2.078458 -4.1195367 -1.5877834 -0.52805396 -2589.8529 0 1674100 -2589.8529 -2589.8529 0.033200863 -0.060406152 0.061304448 0.098704294 -2589.8529 0 1674200 -2589.8529 -2589.8529 0.00021367645 0.0013344076 -0.00059831941 -9.5058817e-05 -2589.8529 0 1674264 -2589.8529 -2589.8529 1.137905e-05 1.6775559e-05 1.7540048e-05 -1.7845555e-07 -2589.8529 0 Loop time of 1.55926 on 1 procs for 756 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 = -2589.78936324 -2589.85286413 -2589.85286413 Force two-norm initial, final = 17.2632 2.01679e-08 Force max component initial, final = 16.4126 1.1768e-08 Final line search alpha, max atom move = 1 1.1768e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 72.98 Neigh | 0.23157 | 0.23157 | 0.23157 | 0.0 | 14.85 Comm | 0.056451 | 0.056451 | 0.056451 | 0.0 | 3.62 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1322 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 166 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 : 1674264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674264 -2589.1409 -2589.1409 5708.3191 -1670.0317 30.319567 18764.669 -2589.1409 0 1674300 -2589.177 -2589.177 -1011.0388 -1519.4453 -550.08875 -963.58225 -2589.177 0 1674400 -2589.179 -2589.179 3.6846448 51.736982 44.527101 -85.210148 -2589.179 0 1674500 -2589.179 -2589.179 2.217296 -1.8403262 -1.3164153 9.8086295 -2589.179 0 1674600 -2589.179 -2589.179 8.3270628 20.202046 8.4338262 -3.6546835 -2589.179 0 1674700 -2589.179 -2589.179 -1.3824001 -0.19672388 -2.3995745 -1.5509021 -2589.179 0 1674800 -2589.179 -2589.179 -0.33029176 -0.69074127 -0.12502162 -0.17511239 -2589.179 0 1674900 -2589.179 -2589.179 -0.45892359 -0.1456802 -0.89693149 -0.33415908 -2589.179 0 1675000 -2589.179 -2589.179 0.021527854 0.11728588 0.047163266 -0.099865587 -2589.179 0 1675100 -2589.179 -2589.179 0.0057728553 -0.0080431701 -0.021740419 0.047102155 -2589.179 0 1675200 -2589.179 -2589.179 0.0014104615 -0.00053130556 0.010039015 -0.0052763249 -2589.179 0 1675300 -2589.179 -2589.179 0.00027391556 0.00028038121 -9.3145495e-05 0.00063451097 -2589.179 0 1675400 -2589.179 -2589.179 -5.5285665e-07 -2.871015e-07 -9.121261e-07 -4.5934236e-07 -2589.179 0 1675500 -2589.179 -2589.179 -5.7194335e-08 -4.439596e-08 5.1009636e-08 -1.7819668e-07 -2589.179 0 1675522 -2589.179 -2589.179 6.4507988e-08 5.6571874e-08 -1.0729524e-08 1.4768161e-07 -2589.179 0 Loop time of 2.68488 on 1 procs for 1258 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 = -2589.1409488 -2589.1789716 -2589.1789716 Force two-norm initial, final = 13.2531 1.61451e-10 Force max component initial, final = 12.5901 9.90866e-11 Final line search alpha, max atom move = 1 9.90866e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1418 | 2.1418 | 2.1418 | 0.0 | 79.77 Neigh | 0.15121 | 0.15121 | 0.15121 | 0.0 | 5.63 Comm | 0.11421 | 0.11421 | 0.11421 | 0.0 | 4.25 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.05 Other | | 0.2759 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 136 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 : 1675522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675522 -2588.6769 -2588.6769 4082.5953 -1191.9245 119.80665 13319.904 -2588.6769 0 1675600 -2588.6962 -2588.6962 471.28243 795.4996 54.193234 564.15446 -2588.6962 0 1675700 -2588.6965 -2588.6965 -8.0532596 1.6678143 -13.634026 -12.193567 -2588.6965 0 1675800 -2588.6965 -2588.6965 -2.0152592 -1.3819179 -2.6065549 -2.0573046 -2588.6965 0 1675900 -2588.6965 -2588.6965 -9.5540421 -7.5552518 -17.1728 -3.9340746 -2588.6965 0 1676000 -2588.6965 -2588.6965 0.35833241 0.87718437 0.71896534 -0.52115249 -2588.6965 0 1676100 -2588.6965 -2588.6965 -0.27205993 -0.27931074 -0.17810108 -0.35876799 -2588.6965 0 1676120 -2588.6965 -2588.6965 -0.28239363 0.09157811 0.041580175 -0.98033917 -2588.6965 0 Loop time of 1.69044 on 1 procs for 598 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 = -2588.67685501 -2588.69648189 -2588.69648189 Force two-norm initial, final = 9.41052 0.000690466 Force max component initial, final = 8.93921 0.000657925 Final line search alpha, max atom move = 1 0.000657925 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 77.00 Neigh | 0.2077 | 0.2077 | 0.2077 | 0.0 | 12.29 Comm | 0.062724 | 0.062724 | 0.062724 | 0.0 | 3.71 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.04 Other | | 0.1175 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 159 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 : 1676120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676120 -2588.3908 -2588.3908 2380.6288 -918.62009 -13.675505 8074.1819 -2588.3908 0 1676200 -2588.3982 -2588.3982 67.667787 65.649509 44.125246 93.228606 -2588.3982 0 1676300 -2588.3983 -2588.3983 6.5798523 6.1768788 6.012697 7.549981 -2588.3983 0 1676400 -2588.3983 -2588.3983 -5.3793124 -15.435752 2.2552553 -2.9574406 -2588.3983 0 1676500 -2588.3983 -2588.3983 0.16072692 -1.8743115 3.2824763 -0.92598403 -2588.3983 0 1676600 -2588.3983 -2588.3983 -0.35216322 -0.4591185 -0.29245183 -0.30491932 -2588.3983 0 1676700 -2588.3983 -2588.3983 -0.10887303 0.47759841 -0.28098547 -0.52323205 -2588.3983 0 1676800 -2588.3983 -2588.3983 0.010186202 -0.060709574 -0.07686798 0.16813616 -2588.3983 0 1676900 -2588.3983 -2588.3983 0.094448559 0.12628744 0.079171084 0.077887154 -2588.3983 0 1677000 -2588.3983 -2588.3983 5.1635698e-05 -5.9062389e-05 0.00023350133 -1.9531844e-05 -2588.3983 0 1677089 -2588.3983 -2588.3983 -9.8991537e-07 3.2747904e-06 -1.8624462e-05 1.2379926e-05 -2588.3983 0 Loop time of 2.19323 on 1 procs for 969 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 = -2588.3908442 -2588.39827984 -2588.39827984 Force two-norm initial, final = 5.72087 1.77421e-08 Force max component initial, final = 5.41973 1.25028e-08 Final line search alpha, max atom move = 1 1.25028e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7324 | 1.7324 | 1.7324 | 0.0 | 78.99 Neigh | 0.16037 | 0.16037 | 0.16037 | 0.0 | 7.31 Comm | 0.064805 | 0.064805 | 0.064805 | 0.0 | 2.95 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.2344 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677089 -2588.2798 -2588.2798 1056.3082 -135.29827 14.892231 3289.3306 -2588.2798 0 1677100 -2588.2807 -2588.2807 -107.00039 -50.888842 -100.0053 -170.10701 -2588.2807 0 1677200 -2588.281 -2588.281 36.809721 109.02483 -35.634808 37.039138 -2588.281 0 1677300 -2588.281 -2588.281 33.749104 32.853472 41.912981 26.480859 -2588.281 0 1677400 -2588.281 -2588.281 -0.60875027 -0.11982691 -1.6392754 -0.067148525 -2588.281 0 1677500 -2588.281 -2588.281 0.018637221 0.044336588 -0.25521937 0.26679444 -2588.281 0 1677502 -2588.281 -2588.281 0.089371898 0.090976127 0.10800425 0.069135317 -2588.281 0 Loop time of 1.01488 on 1 procs for 413 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 = -2588.27977584 -2588.28098268 -2588.28098268 Force two-norm initial, final = 2.31263 0.000117417 Force max component initial, final = 2.20819 7.25085e-05 Final line search alpha, max atom move = 1 7.25085e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68599 | 0.68599 | 0.68599 | 0.0 | 67.59 Neigh | 0.1901 | 0.1901 | 0.1901 | 0.0 | 18.73 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 4.24 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.09512 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677502 -2588.3407 -2588.3407 -339.73037 280.00885 130.45206 -1429.652 -2588.3407 0 1677600 -2588.341 -2588.341 -41.000509 -126.32281 19.366747 -16.045462 -2588.341 0 1677700 -2588.341 -2588.341 -0.64038732 -0.22760518 -0.70555313 -0.98800364 -2588.341 0 1677800 -2588.341 -2588.341 -0.30695427 -1.1928455 0.21787352 0.054109174 -2588.341 0 1677900 -2588.341 -2588.341 -0.28787457 -0.34425062 -0.2644661 -0.25490698 -2588.341 0 1678000 -2588.341 -2588.341 -0.062561168 -0.07358659 -0.067577667 -0.046519247 -2588.341 0 1678100 -2588.341 -2588.341 0.0004782593 0.0013884868 0.00041466686 -0.00036837577 -2588.341 0 1678200 -2588.341 -2588.341 4.5138281e-05 -1.8287909e-05 0.00016809307 -1.439032e-05 -2588.341 0 1678300 -2588.341 -2588.341 -1.7221956e-07 -2.5948114e-07 2.0110035e-08 -2.7728758e-07 -2588.341 0 1678316 -2588.341 -2588.341 -3.0878008e-08 -3.0689226e-08 -1.2828045e-08 -4.9116755e-08 -2588.341 0 Loop time of 1.46608 on 1 procs for 814 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 = -2588.34067151 -2588.34095302 -2588.34095302 Force two-norm initial, final = 1.03629 7.66246e-11 Force max component initial, final = 0.959798 3.29746e-11 Final line search alpha, max atom move = 1 3.29746e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 76.75 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 8.28 Comm | 0.068285 | 0.068285 | 0.068285 | 0.0 | 4.66 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.06 Other | | 0.15 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678316 -2588.5746 -2588.5746 -1859.3702 536.34766 17.875228 -6132.3334 -2588.5746 0 1678400 -2588.5792 -2588.5792 -30.450714 -36.349672 -37.309735 -17.692734 -2588.5792 0 1678500 -2588.5792 -2588.5792 3.9100324 2.5401397 5.1896349 4.0003224 -2588.5792 0 1678600 -2588.5792 -2588.5792 -0.32225081 0.03032422 -0.94986302 -0.047213621 -2588.5792 0 1678699 -2588.5792 -2588.5792 0.056801297 0.0065213613 0.09508094 0.06880159 -2588.5792 0 Loop time of 0.779786 on 1 procs for 383 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 = -2588.57459234 -2588.57920905 -2588.57920905 Force two-norm initial, final = 4.3391 0.000204649 Force max component initial, final = 4.11686 6.3826e-05 Final line search alpha, max atom move = 1 6.3826e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54545 | 0.54545 | 0.54545 | 0.0 | 69.95 Neigh | 0.14397 | 0.14397 | 0.14397 | 0.0 | 18.46 Comm | 0.030288 | 0.030288 | 0.030288 | 0.0 | 3.88 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.05 Other | | 0.05958 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62605 ave 62605 max 62605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62605 Ave neighs/atom = 539.698 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 : 1678699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678699 -2588.9849 -2588.9849 -3452.8391 882.97665 -202.64543 -11038.849 -2588.9849 0 1678700 -2588.9857 -2588.9857 1755.5506 2581.8167 2192.897 491.93806 -2588.9857 0 1678800 -2588.9993 -2588.9993 36.450783 59.621883 61.65378 -11.923314 -2588.9993 0 1678900 -2588.9994 -2588.9994 6.2325128 6.8565544 6.6263389 5.214645 -2588.9994 0 1679000 -2588.9994 -2588.9994 2.4475274 4.0706009 2.1026574 1.169324 -2588.9994 0 1679100 -2588.9994 -2588.9994 0.019267777 0.0021172488 0.014401652 0.041284431 -2588.9994 0 1679108 -2588.9994 -2588.9994 0.1674905 0.22108371 0.066824458 0.21456334 -2588.9994 0 Loop time of 1.62856 on 1 procs for 409 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 = -2588.98490442 -2588.99940848 -2588.99940848 Force two-norm initial, final = 7.78386 0.000212921 Force max component initial, final = 7.41011 0.000148382 Final line search alpha, max atom move = 1 0.000148382 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 68.93 Neigh | 0.26798 | 0.26798 | 0.26798 | 0.0 | 16.45 Comm | 0.058456 | 0.058456 | 0.058456 | 0.0 | 3.59 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.03 Other | | 0.1789 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 136 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 : 1679108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679108 -2589.5787 -2589.5787 -4729.1926 1336.315 -98.129273 -15425.764 -2589.5787 0 1679200 -2589.6076 -2589.6076 -639.25334 -346.19659 -427.23597 -1144.3275 -2589.6076 0 1679300 -2589.608 -2589.608 -76.424539 -151.00681 -15.085379 -63.181426 -2589.608 0 1679400 -2589.608 -2589.608 10.290858 14.073215 14.97737 1.8219895 -2589.608 0 1679500 -2589.608 -2589.608 1.2102983 -9.2724568 -10.813657 23.717009 -2589.608 0 1679590 -2589.608 -2589.608 0.36484725 0.73225605 0.37622165 -0.013935953 -2589.608 0 Loop time of 1.85851 on 1 procs for 482 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 = -2589.57867777 -2589.60801831 -2589.60801831 Force two-norm initial, final = 10.8939 0.000733213 Force max component initial, final = 10.3532 0.00049134 Final line search alpha, max atom move = 1 0.00049134 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2843 | 1.2843 | 1.2843 | 0.0 | 69.10 Neigh | 0.31519 | 0.31519 | 0.31519 | 0.0 | 16.96 Comm | 0.069282 | 0.069282 | 0.069282 | 0.0 | 3.73 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.03 Other | | 0.1891 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 180 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 : 1679590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679590 -2590.3644 -2590.3644 -6229.9084 1508.6818 -157.37686 -20041.03 -2590.3644 0 1679600 -2590.4024 -2590.4024 -9762.2647 -17038.269 -9041.0695 -3207.4551 -2590.4024 0 1679700 -2590.4144 -2590.4144 325.1712 201.07713 283.53071 490.90576 -2590.4144 0 1679800 -2590.4145 -2590.4145 -11.716225 27.111543 -64.512546 2.2523289 -2590.4145 0 1679900 -2590.4145 -2590.4145 5.6463685 18.1981 -5.4023417 4.1433472 -2590.4145 0 1680000 -2590.4145 -2590.4145 -17.119539 -15.729639 -16.522588 -19.106388 -2590.4145 0 1680100 -2590.4145 -2590.4145 0.39183049 1.3123527 0.73578847 -0.87264965 -2590.4145 0 1680200 -2590.4145 -2590.4145 -0.79335211 -1.5795745 1.1559558 -1.9564377 -2590.4145 0 1680300 -2590.4145 -2590.4145 -1.357682 -1.0014008 1.2400378 -4.3116831 -2590.4145 0 1680400 -2590.4145 -2590.4145 -0.023523315 -0.14359434 0.0052343721 0.067790024 -2590.4145 0 1680483 -2590.4145 -2590.4145 0.027783848 -0.19930233 -0.023385586 0.30603945 -2590.4145 0 Loop time of 3.12548 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 = -2590.36444303 -2590.41453377 -2590.41453377 Force two-norm initial, final = 14.1371 0.000257539 Force max component initial, final = 13.4477 0.000205354 Final line search alpha, max atom move = 1 0.000205354 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2912 | 2.2912 | 2.2912 | 0.0 | 73.31 Neigh | 0.45308 | 0.45308 | 0.45308 | 0.0 | 14.50 Comm | 0.16129 | 0.16129 | 0.16129 | 0.0 | 5.16 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.03 Other | | 0.2187 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 196 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 : 1680483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680483 -2591.3527 -2591.3527 -7771.8 1564.6299 -315.42017 -24564.61 -2591.3527 0 1680500 -2591.4179 -2591.4179 -458.15628 -169.07337 -422.32742 -783.06805 -2591.4179 0 1680600 -2591.4293 -2591.4293 99.746558 144.44874 131.04834 23.74259 -2591.4293 0 1680700 -2591.4293 -2591.4293 -37.312313 -129.93169 4.6355948 13.359157 -2591.4293 0 1680800 -2591.4293 -2591.4293 -24.902222 -32.632618 3.6862105 -45.76026 -2591.4293 0 1680900 -2591.4293 -2591.4293 -2.5742618 -2.9140251 -3.2835553 -1.525205 -2591.4293 0 1681000 -2591.4293 -2591.4293 -2.4653123 -2.0551916 -0.59126596 -4.7494793 -2591.4293 0 1681053 -2591.4293 -2591.4293 -0.064555562 -0.18930956 -0.29176582 0.2874087 -2591.4293 0 Loop time of 2.07819 on 1 procs for 570 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 = -2591.35268051 -2591.42934112 -2591.42934112 Force two-norm initial, final = 17.3181 0.000304529 Force max component initial, final = 16.478 0.000195652 Final line search alpha, max atom move = 1 0.000195652 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 66.93 Neigh | 0.37643 | 0.37643 | 0.37643 | 0.0 | 18.11 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 5.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.03 Other | | 0.203 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 172 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 : 1681053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681053 -2592.5547 -2592.5547 -9101.1756 1545.3267 -72.640253 -28776.213 -2592.5547 0 1681100 -2592.656 -2592.656 2058.0875 4441.009 1007.1745 726.079 -2592.656 0 1681200 -2592.663 -2592.663 -51.56159 -112.29818 3.9654197 -46.352013 -2592.663 0 1681300 -2592.663 -2592.663 79.167356 89.83549 75.585081 72.081498 -2592.663 0 1681400 -2592.663 -2592.663 -31.943269 4.6016405 7.1462906 -107.57774 -2592.663 0 1681500 -2592.663 -2592.663 0.69561727 -0.82290131 1.317298 1.5924551 -2592.663 0 1681600 -2592.663 -2592.663 -6.9541643 -5.5021459 -5.3112743 -10.049073 -2592.663 0 1681700 -2592.663 -2592.663 0.42600597 2.7237521 -0.73977095 -0.70596319 -2592.663 0 1681800 -2592.663 -2592.663 0.0017602934 0.0032717297 0.00019182066 0.0018173297 -2592.663 0 1681900 -2592.663 -2592.663 -1.4270308e-07 -4.6682345e-07 -7.7876563e-07 8.1747984e-07 -2592.663 0 1681972 -2592.663 -2592.663 1.5985961e-07 2.9578561e-07 -2.08105e-08 2.0460372e-07 -2592.663 0 Loop time of 3.27851 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 = -2592.55471119 -2592.66302412 -2592.66302412 Force two-norm initial, final = 20.292 3.13531e-10 Force max component initial, final = 19.2959 1.98241e-10 Final line search alpha, max atom move = 1 1.98241e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4234 | 2.4234 | 2.4234 | 0.0 | 73.92 Neigh | 0.4527 | 0.4527 | 0.4527 | 0.0 | 13.81 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 3.24 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.03 Other | | 0.2948 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 230 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 : 1681972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681972 -2593.9796 -2593.9796 -10414.68 1434.4272 153.64548 -32832.112 -2593.9796 0 1682000 -2594.1135 -2594.1135 -2416.2305 -696.92574 -1311.5744 -5240.1914 -2594.1135 0 1682100 -2594.1244 -2594.1244 -56.757778 -178.58943 55.808916 -47.492818 -2594.1244 0 1682200 -2594.1244 -2594.1244 35.190376 152.01424 83.709817 -130.15293 -2594.1244 0 1682300 -2594.1244 -2594.1244 -6.5796726 -4.1309081 -7.7544463 -7.8536633 -2594.1244 0 1682400 -2594.1244 -2594.1244 4.6709934 -2.5681815 6.1702406 10.410921 -2594.1244 0 1682500 -2594.1244 -2594.1244 5.3907279 6.9292055 6.0519185 3.1910599 -2594.1244 0 1682600 -2594.1244 -2594.1244 -0.15264908 0.22506867 0.11853393 -0.80154984 -2594.1244 0 1682700 -2594.1244 -2594.1244 0.01657229 0.081681604 0.38799336 -0.41995809 -2594.1244 0 1682800 -2594.1244 -2594.1244 -0.00025403452 -0.00052664926 -5.6044115e-05 -0.0001794102 -2594.1244 0 1682848 -2594.1244 -2594.1244 1.9095359e-05 -0.00017863354 0.00033835615 -0.00010243654 -2594.1244 0 Loop time of 3.13557 on 1 procs for 876 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 = -2593.97955628 -2594.12441397 -2594.12441397 Force two-norm initial, final = 23.1603 2.85547e-07 Force max component initial, final = 22.0058 2.26682e-07 Final line search alpha, max atom move = 1 2.26682e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.226 | 2.226 | 2.226 | 0.0 | 70.99 Neigh | 0.47059 | 0.47059 | 0.47059 | 0.0 | 15.01 Comm | 0.11539 | 0.11539 | 0.11539 | 0.0 | 3.68 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.03 Other | | 0.3223 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62733 ave 62733 max 62733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62733 Ave neighs/atom = 540.802 Neighbor list builds = 241 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 : 1682848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682848 -2595.6304 -2595.6304 -12071.714 674.8795 134.24738 -37024.27 -2595.6304 0 1682900 -2595.8115 -2595.8115 -770.58961 462.87696 -2223.5581 -551.08766 -2595.8115 0 1683000 -2595.8163 -2595.8163 -8.428673 -57.060039 27.852966 3.9210541 -2595.8163 0 1683100 -2595.8163 -2595.8163 97.864469 98.950803 55.954304 138.6883 -2595.8163 0 1683200 -2595.8163 -2595.8163 -3.0968308 -2.7440279 -5.6099384 -0.93652617 -2595.8163 0 1683300 -2595.8163 -2595.8163 -0.39267958 0.45129632 -0.33021148 -1.2991236 -2595.8163 0 1683400 -2595.8163 -2595.8163 -0.11884911 0.26581557 -0.163912 -0.45845089 -2595.8163 0 1683500 -2595.8163 -2595.8163 -0.012291963 -0.0018288838 -0.017784166 -0.01726284 -2595.8163 0 1683528 -2595.8163 -2595.8163 -0.00019744665 0.00064616204 -0.00064932504 -0.00058917696 -2595.8163 0 Loop time of 2.48269 on 1 procs for 680 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 = -2595.63036171 -2595.81632579 -2595.81632579 Force two-norm initial, final = 26.0918 9.47943e-07 Force max component initial, final = 24.8031 4.34773e-07 Final line search alpha, max atom move = 1 4.34773e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7725 | 1.7725 | 1.7725 | 0.0 | 71.40 Neigh | 0.4273 | 0.4273 | 0.4273 | 0.0 | 17.21 Comm | 0.080278 | 0.080278 | 0.080278 | 0.0 | 3.23 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.016923 | 0.016923 | 0.016923 | 0.0 | 0.68 Other | | 0.1855 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 196 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 : 1683528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683528 -2597.4986 -2597.4986 -13199.126 13.479102 326.78549 -39937.643 -2597.4986 0 1683600 -2597.7168 -2597.7168 -413.55284 -413.07632 -609.67872 -217.90347 -2597.7168 0 1683700 -2597.7216 -2597.7216 129.11711 164.56843 86.48629 136.29662 -2597.7216 0 1683800 -2597.7216 -2597.7216 -48.90985 -69.177669 12.658554 -90.210435 -2597.7216 0 1683900 -2597.7216 -2597.7216 -3.172652 -1.6111132 -3.5121851 -4.3946578 -2597.7216 0 1684000 -2597.7216 -2597.7216 -2.249446 -2.641218 -1.3264875 -2.7806325 -2597.7216 0 1684100 -2597.7216 -2597.7216 0.4377947 0.49659103 0.3026984 0.51409469 -2597.7216 0 1684200 -2597.7216 -2597.7216 0.3169716 0.54993319 0.24610249 0.15487913 -2597.7216 0 1684252 -2597.7216 -2597.7216 0.0015185722 -0.011874028 0.043118071 -0.026688327 -2597.7216 0 Loop time of 2.59164 on 1 procs for 724 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 = -2597.4985967 -2597.72164979 -2597.72164979 Force two-norm initial, final = 28.1809 4.97395e-05 Force max component initial, final = 26.7397 2.88536e-05 Final line search alpha, max atom move = 1 2.88536e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8915 | 1.8915 | 1.8915 | 0.0 | 72.98 Neigh | 0.37789 | 0.37789 | 0.37789 | 0.0 | 14.58 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 4.75 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.03 Other | | 0.1982 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 169 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 : 1684252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684252 -2599.5402 -2599.5402 -14140.349 -1261.6126 753.8413 -41913.275 -2599.5402 0 1684300 -2599.7845 -2599.7845 -494.41991 -2218.2455 -77.238004 812.22383 -2599.7845 0 1684400 -2599.7925 -2599.7925 361.7874 136.25199 568.56279 380.54743 -2599.7925 0 1684500 -2599.7927 -2599.7927 -12.160658 -29.381447 -21.49562 14.395094 -2599.7927 0 1684600 -2599.7927 -2599.7927 -18.593794 -24.720411 -25.128952 -5.9320195 -2599.7927 0 1684700 -2599.7927 -2599.7927 -0.49418055 -1.7560023 0.15830633 0.11515431 -2599.7927 0 1684800 -2599.7927 -2599.7927 -0.60220078 -1.6266834 0.093207071 -0.27312599 -2599.7927 0 1684900 -2599.7927 -2599.7927 -0.31000089 -1.0880523 0.040687886 0.1173617 -2599.7927 0 1685000 -2599.7927 -2599.7927 0.054564357 0.048895976 0.050966287 0.063830808 -2599.7927 0 1685100 -2599.7927 -2599.7927 0.00017381639 -0.0017919208 -0.0024319773 0.0047453472 -2599.7927 0 1685190 -2599.7927 -2599.7927 -3.8041047e-05 -3.6091769e-05 -5.7002426e-05 -2.1028945e-05 -2599.7927 0 Loop time of 3.12186 on 1 procs for 938 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 = -2599.54022385 -2599.79269506 -2599.79269506 Force two-norm initial, final = 29.619 7.5417e-08 Force max component initial, final = 28.0456 3.81204e-08 Final line search alpha, max atom move = 1 3.81204e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1528 | 2.1528 | 2.1528 | 0.0 | 68.96 Neigh | 0.35671 | 0.35671 | 0.35671 | 0.0 | 11.43 Comm | 0.23451 | 0.23451 | 0.23451 | 0.0 | 7.51 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.03 Other | | 0.3766 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 165 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 : 1685190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685190 -2601.6738 -2601.6738 -14361.65 -2779.2488 1607.5244 -41913.225 -2601.6738 0 1685200 -2601.8714 -2601.8714 -15759.737 -7058.2051 -31609.952 -8611.0537 -2601.8714 0 1685300 -2601.9302 -2601.9302 184.84778 -147.64985 1298.931 -596.73777 -2601.9302 0 1685400 -2601.9304 -2601.9304 586.7575 925.6263 121.81003 712.83615 -2601.9304 0 1685500 -2601.9305 -2601.9305 5.8493093 -1.7954163 24.764822 -5.4214781 -2601.9305 0 1685600 -2601.9305 -2601.9305 -38.503548 -17.400163 -57.4175 -40.692982 -2601.9305 0 1685700 -2601.9305 -2601.9305 1.8310509 1.1829629 2.170161 2.1400289 -2601.9305 0 1685800 -2601.9305 -2601.9305 0.16293989 -0.12826159 1.0565148 -0.43943354 -2601.9305 0 1685900 -2601.9305 -2601.9305 0.023426567 0.022434942 -0.037933359 0.085778117 -2601.9305 0 1685905 -2601.9305 -2601.9305 -0.0053591908 -0.13603536 0.048226465 0.071731319 -2601.9305 0 Loop time of 1.62231 on 1 procs for 715 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 = -2601.6738078 -2601.9304714 -2601.9304714 Force two-norm initial, final = 29.7174 0.0001368 Force max component initial, final = 28.0279 9.09033e-05 Final line search alpha, max atom move = 1 9.09033e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 71.45 Neigh | 0.23656 | 0.23656 | 0.23656 | 0.0 | 14.58 Comm | 0.090364 | 0.090364 | 0.090364 | 0.0 | 5.57 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.1352 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 221 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 : 1685905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685905 -2603.7371 -2603.7371 -13724.466 -4821.9093 2759.5665 -39111.057 -2603.7371 0 1686000 -2603.9592 -2603.9592 -833.45009 -93.71491 -1132.677 -1273.9583 -2603.9592 0 1686100 -2603.9632 -2603.9632 -27.899115 3.9078137 -92.708109 5.1029493 -2603.9632 0 1686200 -2603.9633 -2603.9633 4.1029099 2.6061309 29.915476 -20.212877 -2603.9633 0 1686300 -2603.9633 -2603.9633 -0.98862732 -4.9783847 1.2093479 0.80315487 -2603.9633 0 1686400 -2603.9633 -2603.9633 -2.4004706 -2.423022 -3.1494008 -1.6289889 -2603.9633 0 1686500 -2603.9633 -2603.9633 -0.79032987 -2.451414 0.28676413 -0.20633973 -2603.9633 0 1686600 -2603.9633 -2603.9633 -0.035668009 1.0178708 -0.71636213 -0.40851267 -2603.9633 0 1686700 -2603.9633 -2603.9633 -0.010764851 -0.0030565407 0.04479591 -0.074033921 -2603.9633 0 1686764 -2603.9633 -2603.9633 0.01906867 0.027218272 0.027165149 0.0028225883 -2603.9633 0 Loop time of 1.99935 on 1 procs for 859 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 = -2603.73714321 -2603.96325365 -2603.96325365 Force two-norm initial, final = 27.9336 2.7513e-05 Force max component initial, final = 26.1383 1.81788e-05 Final line search alpha, max atom move = 1 1.81788e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 72.32 Neigh | 0.30793 | 0.30793 | 0.30793 | 0.0 | 15.40 Comm | 0.062151 | 0.062151 | 0.062151 | 0.0 | 3.11 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.04 Other | | 0.1823 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 212 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 : 1686764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686764 -2605.5024 -2605.5024 -11528.087 -6932.8427 4543.9438 -32195.361 -2605.5024 0 1686800 -2605.6446 -2605.6446 -1055.4572 -1.0903714 -310.39033 -2854.891 -2605.6446 0 1686900 -2605.6566 -2605.6566 -636.81254 -559.71752 -787.46818 -563.25191 -2605.6566 0 1687000 -2605.6568 -2605.6568 25.838357 39.69809 11.133463 26.683517 -2605.6568 0 1687100 -2605.6568 -2605.6568 -2.3205082 -2.2404017 -6.8372252 2.1161025 -2605.6568 0 1687200 -2605.6568 -2605.6568 4.4111589 7.0290783 -0.6343565 6.8387549 -2605.6568 0 1687300 -2605.6568 -2605.6568 0.037616852 0.87117452 -0.34844933 -0.40987464 -2605.6568 0 1687400 -2605.6568 -2605.6568 0.0005165502 -0.20050534 0.12322963 0.078825359 -2605.6568 0 1687498 -2605.6568 -2605.6568 0.0043192175 0.02709226 0.016391019 -0.030525626 -2605.6568 0 Loop time of 1.77745 on 1 procs for 734 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 = -2605.50239922 -2605.65683013 -2605.65683013 Force two-norm initial, final = 23.4895 3.22031e-05 Force max component initial, final = 21.5047 2.03917e-05 Final line search alpha, max atom move = 1 2.03917e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 73.97 Neigh | 0.24406 | 0.24406 | 0.24406 | 0.0 | 13.73 Comm | 0.071199 | 0.071199 | 0.071199 | 0.0 | 4.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.013 | 0.013 | 0.013 | 0.0 | 0.73 Other | | 0.1343 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 203 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 : 1687498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687498 -2606.7045 -2606.7045 -8067.8387 -9064.2668 6649.8114 -21789.061 -2606.7045 0 1687500 -2606.7096 -2606.7096 -4180.9327 -4421.361 -7865.5474 -255.88984 -2606.7096 0 1687600 -2606.7722 -2606.7722 -6.2918647 458.48663 -441.56187 -35.800351 -2606.7722 0 1687700 -2606.7726 -2606.7726 73.678945 20.774023 79.961424 120.30139 -2606.7726 0 1687800 -2606.7726 -2606.7726 -8.5758403 -11.0239 -17.02028 2.3166587 -2606.7726 0 1687900 -2606.7726 -2606.7726 -7.1295003 -2.3298875 -10.660345 -8.3982684 -2606.7726 0 1688000 -2606.7726 -2606.7726 3.146142 6.1127534 6.0917136 -2.7660411 -2606.7726 0 1688100 -2606.7726 -2606.7726 0.59587668 -0.097576576 1.4876446 0.39756201 -2606.7726 0 1688187 -2606.7726 -2606.7726 -0.280634 -1.0080682 0.080443512 0.085722748 -2606.7726 0 Loop time of 2.06565 on 1 procs for 689 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 = -2606.70452989 -2606.77258267 -2606.77258267 Force two-norm initial, final = 17.1608 0.000772706 Force max component initial, final = 14.5475 0.000672927 Final line search alpha, max atom move = 1 0.000672927 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4266 | 1.4266 | 1.4266 | 0.0 | 69.06 Neigh | 0.35677 | 0.35677 | 0.35677 | 0.0 | 17.27 Comm | 0.081609 | 0.081609 | 0.081609 | 0.0 | 3.95 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.1996 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 232 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 : 1688187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688187 -2607.1734 -2607.1734 -3273.2472 -10123.104 8502.2323 -8198.8698 -2607.1734 0 1688200 -2607.1821 -2607.1821 -1672.6746 -1422.4537 -1285.1851 -2310.3849 -2607.1821 0 1688300 -2607.1838 -2607.1838 15.272036 38.960105 -78.794928 85.650931 -2607.1838 0 1688400 -2607.1838 -2607.1838 4.1240261 4.2526877 4.0623489 4.0570417 -2607.1838 0 1688500 -2607.1838 -2607.1838 -1.4675772 -0.18652953 -1.3858452 -2.830357 -2607.1838 0 1688600 -2607.1838 -2607.1838 -0.13265212 -1.4868401 0.57212374 0.51675997 -2607.1838 0 1688660 -2607.1838 -2607.1838 -0.0024072905 -0.0060408986 0.0070957697 -0.0082767426 -2607.1838 0 Loop time of 1.08628 on 1 procs for 473 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 = -2607.17338431 -2607.18378945 -2607.18378945 Force two-norm initial, final = 10.5611 1.55651e-05 Force max component initial, final = 6.75681 5.52455e-06 Final line search alpha, max atom move = 1 5.52455e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76696 | 0.76696 | 0.76696 | 0.0 | 70.60 Neigh | 0.16998 | 0.16998 | 0.16998 | 0.0 | 15.65 Comm | 0.041356 | 0.041356 | 0.041356 | 0.0 | 3.81 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.05 Other | | 0.1073 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688660 -2606.9392 -2606.9392 1722.6678 -9921.5452 10101.092 4988.4571 -2606.9392 0 1688700 -2606.9441 -2606.9441 39.328547 48.715041 -0.23380735 69.504408 -2606.9441 0 1688800 -2606.9443 -2606.9443 -53.862576 -45.726781 -48.418394 -67.442553 -2606.9443 0 1688900 -2606.9443 -2606.9443 1.8118057 -1.7615643 0.41892963 6.7780516 -2606.9443 0 1689000 -2606.9443 -2606.9443 0.73171498 -1.4889279 3.544927 0.13914585 -2606.9443 0 1689100 -2606.9443 -2606.9443 -0.052329372 0.19222909 -0.17524928 -0.17396792 -2606.9443 0 1689200 -2606.9443 -2606.9443 -0.030553731 -0.011702249 0.040631684 -0.12059063 -2606.9443 0 1689300 -2606.9443 -2606.9443 -0.0020654305 -0.0017991211 0.0028987207 -0.007295891 -2606.9443 0 1689400 -2606.9443 -2606.9443 -8.7802794e-05 -0.00011398757 -7.651735e-05 -7.2903465e-05 -2606.9443 0 1689500 -2606.9443 -2606.9443 -7.9070316e-06 -5.0895321e-06 -8.3303821e-06 -1.0301181e-05 -2606.9443 0 1689542 -2606.9443 -2606.9443 -4.5700254e-07 -4.4848698e-07 -7.1155716e-07 -2.1096347e-07 -2606.9443 0 Loop time of 2.85229 on 1 procs for 882 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 = -2606.93923521 -2606.94426561 -2606.94426561 Force two-norm initial, final = 10.0923 7.77543e-10 Force max component initial, final = 6.74139 4.74803e-10 Final line search alpha, max atom move = 1 4.74803e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2643 | 2.2643 | 2.2643 | 0.0 | 79.39 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 7.36 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 4.52 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0049374 | 0.0049374 | 0.0049374 | 0.0 | 0.17 Other | | 0.2438 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 96 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689542 -2607.4825 -2607.4825 -4056.0896 -733.02979 -672.77131 -10762.468 -2607.4825 0 1689600 -2607.4983 -2607.4983 -169.03269 -403.29931 65.852828 -169.65158 -2607.4983 0 1689700 -2607.499 -2607.499 27.578096 11.80819 61.084344 9.841753 -2607.499 0 1689800 -2607.499 -2607.499 17.995821 1.9630448 28.059996 23.964422 -2607.499 0 1689900 -2607.499 -2607.499 1.6551412 3.5437549 2.571883 -1.1502144 -2607.499 0 1690000 -2607.499 -2607.499 -0.0048857642 0.010963844 -0.14746736 0.12184623 -2607.499 0 1690100 -2607.499 -2607.499 -0.023143959 -0.019495482 0.01105774 -0.060994135 -2607.499 0 1690200 -2607.499 -2607.499 0.00068610145 -0.022409911 0.040406423 -0.015938208 -2607.499 0 1690214 -2607.499 -2607.499 0.087067873 0.072029184 0.13639946 0.05277497 -2607.499 0 Loop time of 1.96744 on 1 procs for 672 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 = -2607.48254094 -2607.49899758 -2607.49899758 Force two-norm initial, final = 7.67229 0.000112027 Force max component initial, final = 7.1832 9.10223e-05 Final line search alpha, max atom move = 1 9.10223e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4708 | 1.4708 | 1.4708 | 0.0 | 74.76 Neigh | 0.22127 | 0.22127 | 0.22127 | 0.0 | 11.25 Comm | 0.052725 | 0.052725 | 0.052725 | 0.0 | 2.68 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.04 Other | | 0.2216 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690214 -2606.8768 -2606.8768 4665.2421 -9635.657 11302.961 12328.422 -2606.8768 0 1690300 -2606.8981 -2606.8981 -304.58432 1340.0908 -2082.8979 -170.94585 -2606.8981 0 1690400 -2606.8983 -2606.8983 16.194615 4.862105 8.0978778 35.623863 -2606.8983 0 1690500 -2606.8984 -2606.8984 2.411873 -1.5549844 1.4844352 7.3061683 -2606.8984 0 1690600 -2606.8984 -2606.8984 0.29310451 1.1717206 -0.79684325 0.50443616 -2606.8984 0 1690700 -2606.8984 -2606.8984 0.20087368 0.29580689 -0.00086431665 0.30767846 -2606.8984 0 1690800 -2606.8984 -2606.8984 0.1560022 -0.0037502275 0.61977561 -0.14801878 -2606.8984 0 1690900 -2606.8984 -2606.8984 0.29147645 0.35257949 0.280567 0.24128285 -2606.8984 0 1691000 -2606.8984 -2606.8984 0.0031058585 -0.0038000703 0.0003826486 0.012734997 -2606.8984 0 1691100 -2606.8984 -2606.8984 1.2038695e-06 6.1985072e-07 -1.1635268e-05 1.4627025e-05 -2606.8984 0 1691105 -2606.8984 -2606.8984 -1.6439527e-06 -2.1354473e-06 -1.1245172e-06 -1.6718936e-06 -2606.8984 0 Loop time of 2.92325 on 1 procs for 891 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 = -2606.87677337 -2606.89835174 -2606.89835174 Force two-norm initial, final = 13.2278 2.88732e-09 Force max component initial, final = 8.22727 1.42565e-09 Final line search alpha, max atom move = 1 1.42565e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2944 | 2.2944 | 2.2944 | 0.0 | 78.49 Neigh | 0.1701 | 0.1701 | 0.1701 | 0.0 | 5.82 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 3.45 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.016375 | 0.016375 | 0.016375 | 0.0 | 0.56 Other | | 0.3411 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 130 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 : 1691105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691105 -2606 -2606 7045.6359 -7992.0305 10880.591 18248.348 -2606 0 1691200 -2606.0425 -2606.0425 -426.97986 -504.07733 -131.55921 -645.30303 -2606.0425 0 1691300 -2606.0426 -2606.0426 -23.095363 -3.8724209 -17.067299 -48.346369 -2606.0426 0 1691400 -2606.0426 -2606.0426 6.2016211 9.9106336 -4.3119719 13.006202 -2606.0426 0 1691500 -2606.0426 -2606.0426 -3.8735703 3.0013326 -5.5361213 -9.0859221 -2606.0426 0 1691600 -2606.0426 -2606.0426 0.20925091 0.20291367 0.28293616 0.1419029 -2606.0426 0 1691668 -2606.0426 -2606.0426 -0.078860751 0.15458781 0.017407636 -0.4085777 -2606.0426 0 Loop time of 2.59643 on 1 procs for 563 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 = -2605.99999723 -2606.04263807 -2606.04263807 Force two-norm initial, final = 15.7632 0.000294156 Force max component initial, final = 12.1796 0.000272687 Final line search alpha, max atom move = 1 0.000272687 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8108 | 1.8108 | 1.8108 | 0.0 | 69.74 Neigh | 0.44774 | 0.44774 | 0.44774 | 0.0 | 17.24 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 4.33 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.03 Other | | 0.2246 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 190 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 : 1691668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691668 -2605.0812 -2605.0812 7337.0142 -6871.4608 9322.9364 19559.567 -2605.0812 0 1691700 -2605.125 -2605.125 991.91293 -1759.9013 3472.9765 1262.6636 -2605.125 0 1691800 -2605.1293 -2605.1293 -381.69809 -477.99375 -108.61017 -558.49036 -2605.1293 0 1691900 -2605.1295 -2605.1295 -24.951377 -58.57411 -42.014305 25.734285 -2605.1295 0 1692000 -2605.1295 -2605.1295 24.217764 55.621187 -10.860186 27.89229 -2605.1295 0 1692100 -2605.1295 -2605.1295 -8.6651616 -3.6575149 -5.7063422 -16.631628 -2605.1295 0 1692200 -2605.1295 -2605.1295 -0.0019287816 0.04520024 -0.053023792 0.0020372068 -2605.1295 0 1692279 -2605.1295 -2605.1295 0.0027281908 0.0079938178 0.010785364 -0.010594609 -2605.1295 0 Loop time of 2.56697 on 1 procs for 611 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 = -2605.08119116 -2605.12946962 -2605.12946962 Force two-norm initial, final = 15.8757 1.43019e-05 Force max component initial, final = 13.0577 7.20116e-06 Final line search alpha, max atom move = 1 7.20116e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7757 | 1.7757 | 1.7757 | 0.0 | 69.18 Neigh | 0.44449 | 0.44449 | 0.44449 | 0.0 | 17.32 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 4.02 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Other | | 0.2426 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 154 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 : 1692279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692279 -2604.251 -2604.251 6812.9083 -5274.4075 7765.6608 17947.472 -2604.251 0 1692300 -2604.2861 -2604.2861 1451.8627 4161.6195 4123.889 -3929.9204 -2604.2861 0 1692400 -2604.2914 -2604.2914 -163.48952 -193.80465 -277.20627 -19.457631 -2604.2914 0 1692500 -2604.2914 -2604.2914 -6.7906297 5.8856516 -21.839849 -4.417692 -2604.2914 0 1692600 -2604.2914 -2604.2914 -3.0773628 1.4547559 -5.6697681 -5.0170764 -2604.2914 0 1692700 -2604.2914 -2604.2914 -0.53300491 -2.8849891 -0.051879824 1.3378542 -2604.2914 0 1692800 -2604.2914 -2604.2914 -0.93675134 -0.027304841 -1.4225238 -1.3604254 -2604.2914 0 1692900 -2604.2914 -2604.2914 -0.059918259 -0.0815121 0.015024443 -0.11326712 -2604.2914 0 1693000 -2604.2914 -2604.2914 -0.0086959985 -0.052160119 0.033940848 -0.0078687246 -2604.2914 0 1693100 -2604.2914 -2604.2914 -5.3955902e-05 -8.417238e-05 -1.3493842e-05 -6.4201484e-05 -2604.2914 0 1693200 -2604.2914 -2604.2914 2.1575964e-07 -2.9410334e-07 4.3850668e-07 5.0287558e-07 -2604.2914 0 1693275 -2604.2914 -2604.2914 -8.3640808e-09 1.1012794e-07 8.3677437e-08 -2.1889762e-07 -2604.2914 0 Loop time of 4.04149 on 1 procs for 996 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 = -2604.25102775 -2604.29143392 -2604.29143392 Force two-norm initial, final = 14.1861 1.75374e-10 Force max component initial, final = 11.9843 1.46162e-10 Final line search alpha, max atom move = 1 1.46162e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0202 | 3.0202 | 3.0202 | 0.0 | 74.73 Neigh | 0.42879 | 0.42879 | 0.42879 | 0.0 | 10.61 Comm | 0.15728 | 0.15728 | 0.15728 | 0.0 | 3.89 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.03 Other | | 0.4336 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 150 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 : 1693275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693275 -2603.5803 -2603.5803 5432.899 -3970.9731 5741.5016 14528.169 -2603.5803 0 1693300 -2603.6044 -2603.6044 -975.4841 -489.65626 -770.6366 -1666.1594 -2603.6044 0 1693400 -2603.6069 -2603.6069 33.072395 130.05904 -170.7937 139.95185 -2603.6069 0 1693500 -2603.607 -2603.607 14.37759 1.9069553 29.784736 11.441079 -2603.607 0 1693600 -2603.607 -2603.607 -4.7050892 1.2043897 -9.5973042 -5.7223532 -2603.607 0 1693700 -2603.607 -2603.607 -4.1332253 -5.192718 -4.9926511 -2.2143068 -2603.607 0 1693800 -2603.607 -2603.607 -0.80302355 -1.0819522 -0.98952204 -0.3375964 -2603.607 0 1693900 -2603.607 -2603.607 0.11646201 0.15348918 -0.16520155 0.36109839 -2603.607 0 1694000 -2603.607 -2603.607 -0.1041637 0.10998093 -0.041938941 -0.38053308 -2603.607 0 1694100 -2603.607 -2603.607 -0.0079049146 -0.0093102337 -0.0066015298 -0.0078029803 -2603.607 0 1694200 -2603.607 -2603.607 -3.7225619e-05 0.00032888459 -0.00021170208 -0.00022885937 -2603.607 0 1694300 -2603.607 -2603.607 8.1479826e-06 8.3150642e-06 1.5509316e-05 6.1956719e-07 -2603.607 0 1694394 -2603.607 -2603.607 2.9333088e-07 1.9100018e-06 -1.4279034e-06 3.9789423e-07 -2603.607 0 Loop time of 4.55132 on 1 procs for 1119 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 = -2603.58025071 -2603.6069992 -2603.6069992 Force two-norm initial, final = 11.3113 1.69358e-09 Force max component initial, final = 9.70327 1.276e-09 Final line search alpha, max atom move = 1 1.276e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5075 | 3.5075 | 3.5075 | 0.0 | 77.07 Neigh | 0.43945 | 0.43945 | 0.43945 | 0.0 | 9.66 Comm | 0.14555 | 0.14555 | 0.14555 | 0.0 | 3.20 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.04 Other | | 0.4568 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 182 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 : 1694394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694394 -2603.1076 -2603.1076 3908.1617 -2643.056 4008.1273 10359.414 -2603.1076 0 1694400 -2603.1168 -2603.1168 243.86238 -1342.6005 3051.8254 -977.63783 -2603.1168 0 1694500 -2603.1211 -2603.1211 -57.834342 -85.300516 29.520101 -117.72261 -2603.1211 0 1694600 -2603.1212 -2603.1212 7.7371634 4.8082342 6.6971781 11.706078 -2603.1212 0 1694700 -2603.1212 -2603.1212 2.1910644 0.16428937 4.3114905 2.0974133 -2603.1212 0 1694800 -2603.1212 -2603.1212 0.52984235 0.72420383 0.1545316 0.7107916 -2603.1212 0 1694900 -2603.1212 -2603.1212 0.96181065 1.4998108 1.113947 0.27167411 -2603.1212 0 1695000 -2603.1212 -2603.1212 0.72389323 0.96643261 0.8666701 0.33857697 -2603.1212 0 1695094 -2603.1212 -2603.1212 0.26210433 0.49853168 0.078154571 0.20962674 -2603.1212 0 Loop time of 2.82304 on 1 procs for 700 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 = -2603.10758432 -2603.12116971 -2603.12116971 Force two-norm initial, final = 8.01124 0.000432686 Force max component initial, final = 6.92024 0.000333086 Final line search alpha, max atom move = 1 0.000333086 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0814 | 2.0814 | 2.0814 | 0.0 | 73.73 Neigh | 0.33143 | 0.33143 | 0.33143 | 0.0 | 11.74 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 4.22 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.03 Other | | 0.2901 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 130 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 : 1695094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695094 -2602.8546 -2602.8546 2143.0675 -1343.3954 2108.1384 5664.4596 -2602.8546 0 1695100 -2602.8573 -2602.8573 45.474468 -786.33291 1583.801 -661.0447 -2602.8573 0 1695200 -2602.8587 -2602.8587 17.848447 44.319681 65.48962 -56.263962 -2602.8587 0 1695300 -2602.8587 -2602.8587 2.2909123 3.3273776 1.1321602 2.4131991 -2602.8587 0 1695400 -2602.8587 -2602.8587 -0.53444065 -2.7991625 4.6207503 -3.4249098 -2602.8587 0 1695444 -2602.8587 -2602.8587 -0.13940768 0.030956998 -0.2520012 -0.19717885 -2602.8587 0 Loop time of 1.53401 on 1 procs for 350 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 = -2602.85461536 -2602.85868019 -2602.85868019 Force two-norm initial, final = 4.34488 0.000782904 Force max component initial, final = 3.78445 0.000177596 Final line search alpha, max atom move = 1 0.000177596 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 70.38 Neigh | 0.26171 | 0.26171 | 0.26171 | 0.0 | 17.06 Comm | 0.06549 | 0.06549 | 0.06549 | 0.0 | 4.27 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.03 Other | | 0.1266 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 106 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695444 -2602.8265 -2602.8265 209.79021 -295.60909 235.79883 689.18088 -2602.8265 0 1695500 -2602.8266 -2602.8266 -5.0064445 -4.4490666 -1.8794184 -8.6908486 -2602.8266 0 1695600 -2602.8266 -2602.8266 -1.4852137 -1.1546691 -5.4659856 2.1650135 -2602.8266 0 1695700 -2602.8266 -2602.8266 0.89661766 1.7538837 -0.6651326 1.6011019 -2602.8266 0 1695800 -2602.8266 -2602.8266 0.024671939 0.25370978 0.021855237 -0.2015492 -2602.8266 0 1695900 -2602.8266 -2602.8266 0.00048724369 -0.00052830892 -0.00013315757 0.0021231976 -2602.8266 0 1696000 -2602.8266 -2602.8266 -2.591214e-05 -0.00053968301 0.00036179758 0.00010014901 -2602.8266 0 1696100 -2602.8266 -2602.8266 -1.3566712e-06 -1.6844185e-06 -2.2031487e-06 -1.8244637e-07 -2602.8266 0 1696125 -2602.8266 -2602.8266 3.8977559e-07 6.8413631e-07 1.8498195e-07 3.0020852e-07 -2602.8266 0 Loop time of 2.5944 on 1 procs for 681 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 = -2602.82650245 -2602.82657193 -2602.82657193 Force two-norm initial, final = 0.554198 9.18826e-10 Force max component initial, final = 0.460479 4.57114e-10 Final line search alpha, max atom move = 1 4.57114e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0785 | 2.0785 | 2.0785 | 0.0 | 80.12 Neigh | 0.14166 | 0.14166 | 0.14166 | 0.0 | 5.46 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 4.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.03 Other | | 0.2485 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 1696125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696125 -2603.024 -2603.024 -1597.3009 875.34017 -1496.9154 -4170.3275 -2603.024 0 1696200 -2603.0261 -2603.0261 -123.0214 -166.17574 171.35878 -374.24725 -2603.0261 0 1696300 -2603.0262 -2603.0262 14.236191 16.670175 13.715123 12.323274 -2603.0262 0 1696400 -2603.0262 -2603.0262 0.45850882 0.93482913 -2.0009595 2.4416568 -2603.0262 0 1696500 -2603.0262 -2603.0262 -0.51693171 -0.51232956 -0.59360606 -0.4448595 -2603.0262 0 1696600 -2603.0262 -2603.0262 0.006166663 -0.00086831884 0.020106649 -0.00073834082 -2603.0262 0 1696670 -2603.0262 -2603.0262 0.0014957754 0.0010602828 0.00049171872 0.0029353246 -2603.0262 0 Loop time of 2.63242 on 1 procs for 545 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 = -2603.02399179 -2603.02617435 -2603.02617435 Force two-norm initial, final = 3.16337 2.14191e-06 Force max component initial, final = 2.78644 1.96128e-06 Final line search alpha, max atom move = 1 1.96128e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9106 | 1.9106 | 1.9106 | 0.0 | 72.58 Neigh | 0.28911 | 0.28911 | 0.28911 | 0.0 | 10.98 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 3.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.03 Other | | 0.3294 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696670 -2603.4418 -2603.4418 -3117.5937 2311.5403 -3134.5072 -8529.8141 -2603.4418 0 1696700 -2603.4507 -2603.4507 -487.54139 -575.8512 -173.89322 -712.87974 -2603.4507 0 1696800 -2603.4515 -2603.4515 -1.7088024 -1.4484109 -0.26170243 -3.4162939 -2603.4515 0 1696900 -2603.4515 -2603.4515 -3.5765933 1.9597216 -11.684032 -1.0054696 -2603.4515 0 1697000 -2603.4515 -2603.4515 -0.87900176 -2.4380004 1.1397092 -1.3387141 -2603.4515 0 1697090 -2603.4515 -2603.4515 0.11692001 0.25494296 0.67863356 -0.5828165 -2603.4515 0 Loop time of 1.88265 on 1 procs for 420 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 = -2603.44181089 -2603.45154904 -2603.45154904 Force two-norm initial, final = 6.57841 0.000689293 Force max component initial, final = 5.69895 0.000453367 Final line search alpha, max atom move = 1 0.000453367 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 69.41 Neigh | 0.38766 | 0.38766 | 0.38766 | 0.0 | 20.59 Comm | 0.065926 | 0.065926 | 0.065926 | 0.0 | 3.50 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.03 Other | | 0.1217 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 127 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697090 -2604.0643 -2604.0643 -4707.1567 3349.608 -4843.9416 -12627.137 -2604.0643 0 1697100 -2604.0815 -2604.0815 2940.4377 3463.365 -1586.4932 6944.4412 -2604.0815 0 1697200 -2604.0857 -2604.0857 15.94332 -725.92311 874.27728 -100.52421 -2604.0857 0 1697300 -2604.0858 -2604.0858 114.58542 3.9446612 47.397032 292.41456 -2604.0858 0 1697400 -2604.0858 -2604.0858 9.7178397 22.59584 -0.051191615 6.6088708 -2604.0858 0 1697500 -2604.0858 -2604.0858 0.57787456 0.70635488 0.42782185 0.59944696 -2604.0858 0 1697600 -2604.0858 -2604.0858 0.3306797 0.25025152 0.27426995 0.46751763 -2604.0858 0 1697700 -2604.0858 -2604.0858 0.39086082 0.19402064 0.62088113 0.35768068 -2604.0858 0 1697800 -2604.0858 -2604.0858 0.59847519 1.3953976 0.77194128 -0.37191337 -2604.0858 0 1697900 -2604.0858 -2604.0858 0.30073586 0.27041366 0.32403996 0.30775395 -2604.0858 0 1697912 -2604.0858 -2604.0858 0.039184189 0.0446621 0.024417098 0.048473368 -2604.0858 0 Loop time of 3.07648 on 1 procs for 822 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 = -2604.06426541 -2604.08582725 -2604.08582725 Force two-norm initial, final = 9.76816 6.15247e-05 Force max component initial, final = 8.43552 3.23834e-05 Final line search alpha, max atom move = 1 3.23834e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2315 | 2.2315 | 2.2315 | 0.0 | 72.53 Neigh | 0.45383 | 0.45383 | 0.45383 | 0.0 | 14.75 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 4.15 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.03 Other | | 0.2622 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 160 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 : 1697912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697912 -2604.8569 -2604.8569 -5856.3654 4531.9452 -6412.1998 -15688.842 -2604.8569 0 1698000 -2604.8907 -2604.8907 -1123.6423 -1457.9981 -1181.1229 -731.80599 -2604.8907 0 1698100 -2604.8912 -2604.8912 -27.446791 -39.883654 21.387949 -63.844669 -2604.8912 0 1698200 -2604.8912 -2604.8912 10.389919 12.721011 12.583623 5.8651225 -2604.8912 0 1698298 -2604.8912 -2604.8912 0.16907459 0.11143174 0.26618747 0.12960457 -2604.8912 0 Loop time of 1.86835 on 1 procs for 386 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 = -2604.85686943 -2604.89123564 -2604.89123564 Force two-norm initial, final = 12.297 0.000281802 Force max component initial, final = 10.4791 0.000177768 Final line search alpha, max atom move = 1 0.000177768 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 66.62 Neigh | 0.34471 | 0.34471 | 0.34471 | 0.0 | 18.45 Comm | 0.037858 | 0.037858 | 0.037858 | 0.0 | 2.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.03 Other | | 0.2405 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698298 -2605.7563 -2605.7563 -6651.4164 5776.6245 -7950.9375 -17779.936 -2605.7563 0 1698300 -2605.7597 -2605.7597 -3261.9925 -6117.8158 -3420.0347 -248.12709 -2605.7597 0 1698400 -2605.7997 -2605.7997 64.508161 96.173921 59.663009 37.687553 -2605.7997 0 1698500 -2605.8003 -2605.8003 64.822552 41.275471 3.6296759 149.56251 -2605.8003 0 1698600 -2605.8003 -2605.8003 -13.328833 -21.012218 -21.630421 2.6561387 -2605.8003 0 1698700 -2605.8003 -2605.8003 -0.19154592 -0.94537688 -0.26654206 0.63728118 -2605.8003 0 1698800 -2605.8003 -2605.8003 -0.06654716 0.084250809 -0.18817254 -0.095719747 -2605.8003 0 1698900 -2605.8003 -2605.8003 -0.059575608 -0.26681811 0.18262538 -0.094534101 -2605.8003 0 1698938 -2605.8003 -2605.8003 -0.060960813 -0.083558294 0.06663351 -0.16595766 -2605.8003 0 Loop time of 3.53176 on 1 procs for 640 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.75631405 -2605.80026329 -2605.80026329 Force two-norm initial, final = 14.1973 0.000162879 Force max component initial, final = 11.8734 0.000110832 Final line search alpha, max atom move = 1 0.000110832 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3404 | 2.3404 | 2.3404 | 0.0 | 66.27 Neigh | 0.65342 | 0.65342 | 0.65342 | 0.0 | 18.50 Comm | 0.21477 | 0.21477 | 0.21477 | 0.0 | 6.08 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.02 Other | | 0.3222 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62780 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 541.207 Neighbor list builds = 161 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 : 1698938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698938 -2606.6558 -2606.6558 -6547.5989 7110.7423 -9319.5486 -17433.991 -2606.6558 0 1699000 -2606.6974 -2606.6974 -784.02527 253.29068 -1604.8303 -1000.5362 -2606.6974 0 1699100 -2606.6988 -2606.6988 -20.118776 -30.61741 -21.082013 -8.6569042 -2606.6988 0 1699200 -2606.6988 -2606.6988 1.8707855 4.0567137 12.518284 -10.962641 -2606.6988 0 1699300 -2606.6988 -2606.6988 -3.6740341 -5.1282101 -2.162266 -3.7316261 -2606.6988 0 1699400 -2606.6988 -2606.6988 0.97177888 1.4431781 1.339834 0.13232454 -2606.6988 0 1699500 -2606.6988 -2606.6988 0.64909391 0.28111575 1.1147717 0.55139428 -2606.6988 0 1699600 -2606.6988 -2606.6988 0.0057201077 0.0050474167 0.006749217 0.0053636894 -2606.6988 0 1699700 -2606.6988 -2606.6988 2.8071048e-06 9.8489102e-05 -0.00010528897 1.5221179e-05 -2606.6988 0 1699799 -2606.6988 -2606.6988 -8.8165258e-08 -2.9316248e-08 -4.8986646e-08 -1.8619288e-07 -2606.6988 0 Loop time of 4.39004 on 1 procs for 861 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.65575232 -2606.69883642 -2606.69883642 Force two-norm initial, final = 14.6216 1.46975e-10 Force max component initial, final = 11.6396 1.24317e-10 Final line search alpha, max atom move = 1 1.24317e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1515 | 3.1515 | 3.1515 | 0.0 | 71.79 Neigh | 0.63981 | 0.63981 | 0.63981 | 0.0 | 14.57 Comm | 0.21602 | 0.21602 | 0.21602 | 0.0 | 4.92 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.02 Other | | 0.3814 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62812 ave 62812 max 62812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62812 Ave neighs/atom = 541.483 Neighbor list builds = 224 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 : 1699799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699799 -2607.3798 -2607.3798 -5065.6409 8637.5224 -10290.189 -13544.256 -2607.3798 0 1699800 -2607.3823 -2607.3823 3655.4864 6543.7441 1405.1662 3017.5489 -2607.3823 0 1699900 -2607.4071 -2607.4071 -150.81491 -349.28078 -114.53398 11.370034 -2607.4071 0 1700000 -2607.4073 -2607.4073 26.678474 24.062853 33.113833 22.858737 -2607.4073 0 1700100 -2607.4073 -2607.4073 -2.1948779 -3.8504565 -8.0894127 5.3552356 -2607.4073 0 1700200 -2607.4073 -2607.4073 -5.9034574 -7.9001373 -1.7233101 -8.0869249 -2607.4073 0 1700300 -2607.4073 -2607.4073 1.1463676 0.71400285 3.7147109 -0.98961105 -2607.4073 0 1700356 -2607.4073 -2607.4073 -0.28910582 -0.1481669 -0.77480165 0.055651074 -2607.4073 0 Loop time of 2.99292 on 1 procs for 557 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 = -2607.3797688 -2607.40733958 -2607.40733958 Force two-norm initial, final = 13.151 0.000640058 Force max component initial, final = 9.04064 0.000517184 Final line search alpha, max atom move = 1 0.000517184 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 65.55 Neigh | 0.67768 | 0.67768 | 0.67768 | 0.0 | 22.64 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 3.35 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.02 Other | | 0.2521 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62844 ave 62844 max 62844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62844 Ave neighs/atom = 541.759 Neighbor list builds = 182 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 : 1700356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700356 -2607.6909 -2607.6909 -2066.1874 10054.473 -10600.075 -5652.9596 -2607.6909 0 1700400 -2607.6969 -2607.6969 290.42291 529.20297 444.96832 -102.90255 -2607.6969 0 1700500 -2607.6972 -2607.6972 1.8692012 11.562788 8.0854409 -14.040625 -2607.6972 0 1700600 -2607.6972 -2607.6972 1.9308194 2.3909385 1.3428533 2.0586663 -2607.6972 0 1700700 -2607.6972 -2607.6972 -8.6693489 -12.326355 -3.2854613 -10.396231 -2607.6972 0 1700782 -2607.6972 -2607.6972 -0.031175674 -0.43025555 0.088993181 0.24773535 -2607.6972 0 Loop time of 2.0227 on 1 procs for 426 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 = -2607.69086348 -2607.69715637 -2607.69715637 Force two-norm initial, final = 10.5454 0.000339613 Force max component initial, final = 7.07423 0.000287045 Final line search alpha, max atom move = 1 0.000287045 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 67.78 Neigh | 0.45956 | 0.45956 | 0.45956 | 0.0 | 22.72 Comm | 0.075927 | 0.075927 | 0.075927 | 0.0 | 3.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.03 Other | | 0.1157 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 128 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 : 1700782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700782 -2607.3478 -2607.3478 2578.1949 10929.104 -10020.624 6826.1041 -2607.3478 0 1700800 -2607.3551 -2607.3551 -176.26733 -215.0584 -37.828698 -275.9149 -2607.3551 0 1700900 -2607.3558 -2607.3558 -85.835867 -206.76137 33.612968 -84.359195 -2607.3558 0 1701000 -2607.3558 -2607.3558 -6.2090255 -5.0622043 -9.6297108 -3.9351613 -2607.3558 0 1701100 -2607.3558 -2607.3558 3.3699915 2.3111281 8.3519227 -0.55307625 -2607.3558 0 1701200 -2607.3558 -2607.3558 -1.1592504 0.38895081 -2.5373253 -1.3293768 -2607.3558 0 1701300 -2607.3558 -2607.3558 -1.0326577 -1.3667801 0.019405669 -1.7505986 -2607.3558 0 1701400 -2607.3558 -2607.3558 -0.12428411 -0.037406121 -0.34829343 0.012847219 -2607.3558 0 1701500 -2607.3558 -2607.3558 0.22734133 0.29424817 0.00056887648 0.38720693 -2607.3558 0 1701600 -2607.3558 -2607.3558 0.00035456602 0.0001881758 2.5787689e-05 0.00084973455 -2607.3558 0 1701700 -2607.3558 -2607.3558 -1.6563352e-05 -3.5281401e-05 1.7910367e-06 -1.6199693e-05 -2607.3558 0 1701769 -2607.3558 -2607.3558 -3.3965146e-07 3.2243807e-08 -1.345219e-06 2.9402079e-07 -2607.3558 0 Loop time of 3.57403 on 1 procs for 987 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 = -2607.34782419 -2607.35579602 -2607.35579602 Force two-norm initial, final = 11.0202 9.36887e-10 Force max component initial, final = 7.29333 8.98013e-10 Final line search alpha, max atom move = 1 8.98013e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8358 | 2.8358 | 2.8358 | 0.0 | 79.35 Neigh | 0.29429 | 0.29429 | 0.29429 | 0.0 | 8.23 Comm | 0.091218 | 0.091218 | 0.091218 | 0.0 | 2.55 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.03 Other | | 0.3514 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701769 -2606.2329 -2606.2329 8252.7134 10908.719 -8485.6653 22335.086 -2606.2329 0 1701800 -2606.2918 -2606.2918 -452.52519 -760.65683 -611.87553 14.956772 -2606.2918 0 1701900 -2606.2974 -2606.2974 -82.303083 -328.91612 447.97947 -365.97259 -2606.2974 0 1702000 -2606.2975 -2606.2975 9.1701231 119.61004 -43.742883 -48.356784 -2606.2975 0 1702100 -2606.2975 -2606.2975 15.75206 22.094221 2.279801 22.882158 -2606.2975 0 1702200 -2606.2975 -2606.2975 -14.528844 -5.0777708 -24.332344 -14.176416 -2606.2975 0 1702300 -2606.2975 -2606.2975 0.26410032 0.030598983 0.40338306 0.35831891 -2606.2975 0 1702339 -2606.2975 -2606.2975 -0.13128935 0.70933895 0.020069526 -1.1232765 -2606.2975 0 Loop time of 2.28213 on 1 procs for 570 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 = -2606.23290361 -2606.29752157 -2606.29752157 Force two-norm initial, final = 18.3561 0.00107237 Force max component initial, final = 14.9061 0.000749596 Final line search alpha, max atom move = 1 0.000749596 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4681 | 1.4681 | 1.4681 | 0.0 | 64.33 Neigh | 0.50701 | 0.50701 | 0.50701 | 0.0 | 22.22 Comm | 0.092299 | 0.092299 | 0.092299 | 0.0 | 4.04 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.03 Other | | 0.2139 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 1702339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702339 -2604.4572 -2604.4572 13641.267 9647.9464 -6383.738 37659.593 -2604.4572 0 1702400 -2604.6206 -2604.6206 -239.08906 27.422554 -181.30839 -563.38134 -2604.6206 0 1702500 -2604.6249 -2604.6249 38.535074 71.64505 -95.884057 139.84423 -2604.6249 0 1702600 -2604.6249 -2604.6249 -69.030827 112.97072 -189.36114 -130.70205 -2604.6249 0 1702700 -2604.6249 -2604.6249 0.66228387 0.67610568 -2.7440284 4.0547743 -2604.6249 0 1702800 -2604.6249 -2604.6249 0.33277258 1.4906653 0.25306734 -0.74541494 -2604.6249 0 1702900 -2604.6249 -2604.6249 -0.0013143629 0.010325001 0.017914113 -0.032182203 -2604.6249 0 1703000 -2604.6249 -2604.6249 -2.1160259e-05 0.00034927618 -0.00043969392 2.6936963e-05 -2604.6249 0 1703041 -2604.6249 -2604.6249 1.5836534e-05 3.5653447e-05 -2.3463609e-05 3.5319764e-05 -2604.6249 0 Loop time of 2.21528 on 1 procs for 702 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 = -2604.45719124 -2604.62493334 -2604.62493334 Force two-norm initial, final = 27.81 3.75905e-08 Force max component initial, final = 25.1398 2.38101e-08 Final line search alpha, max atom move = 1 2.38101e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 70.10 Neigh | 0.35176 | 0.35176 | 0.35176 | 0.0 | 15.88 Comm | 0.093711 | 0.093711 | 0.093711 | 0.0 | 4.23 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.04 Other | | 0.2158 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 173 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 : 1703041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703041 -2602.3064 -2602.3064 17211.846 7310.7286 -4337.1832 48661.993 -2602.3064 0 1703100 -2602.5656 -2602.5656 1899.1771 266.06538 2738.4958 2692.9701 -2602.5656 0 1703200 -2602.5712 -2602.5712 -164.54692 -114.70656 -71.478406 -307.45578 -2602.5712 0 1703300 -2602.5713 -2602.5713 -19.040357 -80.620934 132.99517 -109.49531 -2602.5713 0 1703400 -2602.5713 -2602.5713 -34.257811 -38.441538 -10.973115 -53.35878 -2602.5713 0 1703500 -2602.5713 -2602.5713 0.93723001 4.2109865 -0.10760622 -1.2916903 -2602.5713 0 1703600 -2602.5713 -2602.5713 -1.2080122 -1.6547087 -0.7817456 -1.1875825 -2602.5713 0 1703700 -2602.5713 -2602.5713 -9.6696603e-05 -7.1107813e-05 7.0820608e-05 -0.0002898026 -2602.5713 0 1703779 -2602.5713 -2602.5713 -1.2829167e-05 -3.2100349e-05 0.00011864294 -0.00012503009 -2602.5713 0 Loop time of 3.11388 on 1 procs for 738 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 = -2602.30641442 -2602.57127836 -2602.57127836 Force two-norm initial, final = 34.9536 1.17819e-07 Force max component initial, final = 32.4981 8.34893e-08 Final line search alpha, max atom move = 1 8.34893e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0312 | 2.0312 | 2.0312 | 0.0 | 65.23 Neigh | 0.69558 | 0.69558 | 0.69558 | 0.0 | 22.34 Comm | 0.1249 | 0.1249 | 0.1249 | 0.0 | 4.01 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.03 Other | | 0.2611 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 256 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 : 1703779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703779 -2600.0675 -2600.0675 18720.193 4794.2006 -2659.0565 54025.435 -2600.0675 0 1703800 -2600.3472 -2600.3472 -979.58904 -363.90762 -3055.4575 480.59801 -2600.3472 0 1703900 -2600.381 -2600.381 86.912184 611.25035 411.94537 -762.45917 -2600.381 0 1704000 -2600.3811 -2600.3811 -189.65008 -223.43473 -181.12511 -164.3904 -2600.3811 0 1704100 -2600.3812 -2600.3812 -5.9652207 -3.8215097 -9.3145767 -4.7595755 -2600.3812 0 1704200 -2600.3812 -2600.3812 2.2517377 5.2161951 0.22457935 1.3144386 -2600.3812 0 1704300 -2600.3812 -2600.3812 -0.17413108 -0.13499237 0.5202126 -0.90761349 -2600.3812 0 1704400 -2600.3812 -2600.3812 0.12893515 0.056275673 0.018571596 0.31195817 -2600.3812 0 1704500 -2600.3812 -2600.3812 0.052821839 0.060140742 0.012572093 0.085752681 -2600.3812 0 1704600 -2600.3812 -2600.3812 0.016096946 0.0036655155 0.035702248 0.0089230732 -2600.3812 0 1704700 -2600.3812 -2600.3812 0.005494744 0.0066313447 0.0079934605 0.0018594267 -2600.3812 0 1704732 -2600.3812 -2600.3812 -0.00049009588 -0.00054447939 -0.00094825308 2.2444824e-05 -2600.3812 0 Loop time of 3.63689 on 1 procs for 953 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 = -2600.06751868 -2600.38117901 -2600.38117901 Force two-norm initial, final = 38.4315 1.40009e-06 Force max component initial, final = 36.0997 6.34001e-07 Final line search alpha, max atom move = 1 6.34001e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6897 | 2.6897 | 2.6897 | 0.0 | 73.96 Neigh | 0.49933 | 0.49933 | 0.49933 | 0.0 | 13.73 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 3.56 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.03 Other | | 0.3171 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 198 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 : 1704732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704732 -2597.9254 -2597.9254 18425.527 2143.2996 -1485.08 54618.362 -2597.9254 0 1704800 -2598.2313 -2598.2313 -1643.4383 310.00317 -5717.7331 477.4149 -2598.2313 0 1704900 -2598.2395 -2598.2395 -33.564974 -83.50675 13.72281 -30.910983 -2598.2395 0 1705000 -2598.2395 -2598.2395 1.1830796 87.626416 -30.96554 -53.111637 -2598.2395 0 1705100 -2598.2395 -2598.2395 1.9708919 2.1154785 1.9058255 1.8913719 -2598.2395 0 1705200 -2598.2395 -2598.2395 -0.70223172 0.27802032 -0.79268648 -1.592029 -2598.2395 0 1705300 -2598.2395 -2598.2395 0.003686879 -0.013335628 0.040891502 -0.016495237 -2598.2395 0 1705400 -2598.2395 -2598.2395 0.00022529355 0.00036572415 0.00076416999 -0.0004540135 -2598.2395 0 1705414 -2598.2395 -2598.2395 0.00088000745 0.00075818218 0.0023612894 -0.00047944918 -2598.2395 0 Loop time of 2.78401 on 1 procs for 682 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 = -2597.92543091 -2598.23953498 -2598.23953498 Force two-norm initial, final = 38.6756 1.69759e-06 Force max component initial, final = 36.5182 1.57971e-06 Final line search alpha, max atom move = 1 1.57971e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0111 | 2.0111 | 2.0111 | 0.0 | 72.24 Neigh | 0.37847 | 0.37847 | 0.37847 | 0.0 | 13.59 Comm | 0.15467 | 0.15467 | 0.15467 | 0.0 | 5.56 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.03 Other | | 0.2387 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 198 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 : 1705414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705414 -2595.9766 -2595.9766 17109.811 192.27085 -751.7421 51888.905 -2595.9766 0 1705500 -2596.2537 -2596.2537 -1155.6195 -2812.5651 1045.9586 -1700.2521 -2596.2537 0 1705600 -2596.2557 -2596.2557 90.635163 48.494142 -24.397194 247.80854 -2596.2557 0 1705700 -2596.2558 -2596.2558 10.56656 11.908753 9.2222823 10.568645 -2596.2558 0 1705800 -2596.2558 -2596.2558 -1.5222328 -0.52919805 -0.089097312 -3.9484029 -2596.2558 0 1705854 -2596.2558 -2596.2558 1.7349938 1.4740029 1.64847 2.0825083 -2596.2558 0 Loop time of 1.66801 on 1 procs for 440 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 = -2595.97656563 -2596.2558193 -2596.2558193 Force two-norm initial, final = 36.673 0.00261065 Force max component initial, final = 34.7154 0.0013932 Final line search alpha, max atom move = 1 0.0013932 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97215 | 0.97215 | 0.97215 | 0.0 | 58.28 Neigh | 0.46901 | 0.46901 | 0.46901 | 0.0 | 28.12 Comm | 0.098898 | 0.098898 | 0.098898 | 0.0 | 5.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.03 Other | | 0.1273 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 226 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 : 1705854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705854 -2594.2523 -2594.2523 15501.981 -753.59077 -302.98915 47562.524 -2594.2523 0 1705900 -2594.477 -2594.477 3001.3052 -1487.8376 6751.439 3740.3144 -2594.477 0 1706000 -2594.4847 -2594.4847 10.277624 -82.762623 97.967266 15.628228 -2594.4847 0 1706100 -2594.4847 -2594.4847 6.2689826 -26.802159 -1.4775217 47.086628 -2594.4847 0 1706200 -2594.4847 -2594.4847 -4.4115269 -7.8863971 -1.3253519 -4.0228316 -2594.4847 0 1706300 -2594.4847 -2594.4847 1.4967869 1.8161074 1.1795456 1.4947077 -2594.4847 0 1706400 -2594.4847 -2594.4847 0.18128012 0.13236921 0.22217577 0.18929537 -2594.4847 0 1706500 -2594.4847 -2594.4847 -0.031328669 -0.021360612 -0.042975994 -0.029649403 -2594.4847 0 1706600 -2594.4847 -2594.4847 8.9795732e-05 -0.0015583509 0.0033369964 -0.0015092583 -2594.4847 0 1706678 -2594.4847 -2594.4847 -6.9969003e-07 -7.1894105e-07 -1.8954864e-06 5.1535731e-07 -2594.4847 0 Loop time of 3.33467 on 1 procs for 824 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 = -2594.2522736 -2594.48472193 -2594.48472193 Force two-norm initial, final = 33.5699 2.52363e-09 Force max component initial, final = 31.8404 1.26958e-09 Final line search alpha, max atom move = 1 1.26958e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4518 | 2.4518 | 2.4518 | 0.0 | 73.53 Neigh | 0.43348 | 0.43348 | 0.43348 | 0.0 | 13.00 Comm | 0.13949 | 0.13949 | 0.13949 | 0.0 | 4.18 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.03 Other | | 0.3087 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 226 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 : 1706678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706678 -2592.765 -2592.765 13650.228 -1322.3355 -54.115187 42327.136 -2592.765 0 1706700 -2592.9262 -2592.9262 -2362.8265 -1720.2916 -270.652 -5097.5359 -2592.9262 0 1706800 -2592.947 -2592.947 -107.57 -128.69226 -2.9468636 -191.07088 -2592.947 0 1706900 -2592.9476 -2592.9476 24.81742 27.368879 22.507229 24.576152 -2592.9476 0 1707000 -2592.9476 -2592.9476 12.385851 105.08253 -129.90342 61.978447 -2592.9476 0 1707100 -2592.9476 -2592.9476 0.78573481 0.5694222 1.0065072 0.78127506 -2592.9476 0 1707200 -2592.9476 -2592.9476 2.271011 2.5171759 1.8075375 2.4883196 -2592.9476 0 1707300 -2592.9476 -2592.9476 0.10800655 0.11494975 0.087030311 0.12203958 -2592.9476 0 1707363 -2592.9476 -2592.9476 0.15309949 0.038607145 0.25148458 0.16920673 -2592.9476 0 Loop time of 3.0296 on 1 procs for 685 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 = -2592.76497756 -2592.94760302 -2592.94760302 Force two-norm initial, final = 29.8396 0.000219226 Force max component initial, final = 28.3522 0.000168533 Final line search alpha, max atom move = 1 0.000168533 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0058 | 2.0058 | 2.0058 | 0.0 | 66.21 Neigh | 0.58803 | 0.58803 | 0.58803 | 0.0 | 19.41 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 3.75 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.03 Other | | 0.3212 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 247 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 : 1707363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707363 -2591.5077 -2591.5077 11417.153 -1875.9953 14.39863 36113.054 -2591.5077 0 1707400 -2591.6364 -2591.6364 365.70501 492.7356 568.74256 35.63687 -2591.6364 0 1707500 -2591.6427 -2591.6427 -606.82156 -143.0275 -532.21519 -1145.222 -2591.6427 0 1707600 -2591.6429 -2591.6429 61.250363 -6.0410371 130.61509 59.177033 -2591.6429 0 1707700 -2591.6429 -2591.6429 -1.09946 1.9369581 -2.3825419 -2.8527963 -2591.6429 0 1707800 -2591.6429 -2591.6429 0.023868906 1.2735471 -3.044496 1.8425557 -2591.6429 0 1707900 -2591.6429 -2591.6429 -0.12807061 -0.28338661 -0.22245706 0.12163183 -2591.6429 0 1708000 -2591.6429 -2591.6429 -0.078087032 -0.10761614 -0.0049094667 -0.12173549 -2591.6429 0 1708100 -2591.6429 -2591.6429 -0.0047829926 0.012619678 -0.068450591 0.041481935 -2591.6429 0 1708200 -2591.6429 -2591.6429 0.00015509606 -0.0014043928 -0.00052286061 0.0023925416 -2591.6429 0 1708300 -2591.6429 -2591.6429 0.00014698961 9.2648082e-05 8.8319994e-05 0.00026000074 -2591.6429 0 1708400 -2591.6429 -2591.6429 -1.7665931e-06 1.8970809e-07 -3.4412771e-07 -5.1453598e-06 -2591.6429 0 1708445 -2591.6429 -2591.6429 -6.7964881e-07 -1.3448754e-06 -9.9301737e-07 2.9894632e-07 -2591.6429 0 Loop time of 4.73419 on 1 procs for 1082 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 = -2591.50771958 -2591.64289602 -2591.64289602 Force two-norm initial, final = 25.4747 1.18581e-09 Force max component initial, final = 24.2026 9.0179e-10 Final line search alpha, max atom move = 1 9.0179e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.512 | 3.512 | 3.512 | 0.0 | 74.18 Neigh | 0.5421 | 0.5421 | 0.5421 | 0.0 | 11.45 Comm | 0.27417 | 0.27417 | 0.27417 | 0.0 | 5.79 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.03 Other | | 0.4043 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 181 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 : 1708445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708445 -2590.4659 -2590.4659 9374.943 -2069.3214 56.042377 30138.108 -2590.4659 0 1708500 -2590.5587 -2590.5587 -670.76401 938.57261 2145.5937 -5096.4583 -2590.5587 0 1708600 -2590.5612 -2590.5612 38.972865 -115.45343 169.97356 62.398462 -2590.5612 0 1708700 -2590.5612 -2590.5612 -5.9474016 -2.2127319 -2.7311873 -12.898285 -2590.5612 0 1708800 -2590.5612 -2590.5612 -1.8081693 -1.3382812 -2.0135991 -2.0726278 -2590.5612 0 1708900 -2590.5612 -2590.5612 -0.47325004 -1.4629854 -0.98748945 1.0307247 -2590.5612 0 1709000 -2590.5612 -2590.5612 -1.1138797 -0.855073 -0.72119446 -1.7653716 -2590.5612 0 1709100 -2590.5612 -2590.5612 -0.49863937 -1.2355205 -0.094669891 -0.16572769 -2590.5612 0 1709200 -2590.5612 -2590.5612 0.091498653 0.13643487 0.56824071 -0.43017962 -2590.5612 0 1709300 -2590.5612 -2590.5612 -0.0090865922 -0.025199615 0.18028937 -0.18234953 -2590.5612 0 1709400 -2590.5612 -2590.5612 -0.01693753 -0.024767178 -0.012755706 -0.013289706 -2590.5612 0 1709500 -2590.5612 -2590.5612 0.064177546 0.027514275 0.091802601 0.073215763 -2590.5612 0 1709600 -2590.5612 -2590.5612 3.7122843e-05 4.6641834e-05 2.4197901e-05 4.0528793e-05 -2590.5612 0 1709604 -2590.5612 -2590.5612 2.6989717e-06 4.7679686e-06 4.8008049e-06 -1.4718583e-06 -2590.5612 0 Loop time of 5.01061 on 1 procs for 1159 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 = -2590.46591036 -2590.56122535 -2590.56122535 Force two-norm initial, final = 21.2681 6.39793e-09 Force max component initial, final = 20.2077 3.22009e-09 Final line search alpha, max atom move = 1 3.22009e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8565 | 3.8565 | 3.8565 | 0.0 | 76.97 Neigh | 0.46237 | 0.46237 | 0.46237 | 0.0 | 9.23 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 2.94 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.03 Other | | 0.5426 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 176 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 : 1709604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709604 -2589.6288 -2589.6288 7457.3213 -2034.7229 115.75531 24290.932 -2589.6288 0 1709700 -2589.691 -2589.691 -22.366852 167.48828 -85.097248 -149.49159 -2589.691 0 1709800 -2589.6915 -2589.6915 -36.847985 12.822203 -89.093694 -34.272465 -2589.6915 0 1709900 -2589.6915 -2589.6915 -7.169978 -11.009024 -7.3602644 -3.1406454 -2589.6915 0 1710000 -2589.6915 -2589.6915 1.9295726 5.6307798 0.39544142 -0.23750336 -2589.6915 0 1710100 -2589.6915 -2589.6915 0.0083608189 0.55047244 0.081783412 -0.60717339 -2589.6915 0 1710121 -2589.6915 -2589.6915 -0.20822059 -0.26081922 0.16920437 -0.53304692 -2589.6915 0 Loop time of 2.38274 on 1 procs for 517 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 = -2589.62876271 -2589.69150258 -2589.69150258 Force two-norm initial, final = 17.1537 0.000419162 Force max component initial, final = 16.2936 0.000357551 Final line search alpha, max atom move = 1 0.000357551 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6725 | 1.6725 | 1.6725 | 0.0 | 70.19 Neigh | 0.39361 | 0.39361 | 0.39361 | 0.0 | 16.52 Comm | 0.059367 | 0.059367 | 0.059367 | 0.0 | 2.49 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.03 Other | | 0.2565 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 142 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 : 1710121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710121 -2588.9847 -2588.9847 5864.0443 -1452.7215 260.63089 18784.224 -2588.9847 0 1710200 -2589.0221 -2589.0221 108.53999 45.384529 -295.88935 576.1248 -2589.0221 0 1710300 -2589.0226 -2589.0226 -8.3127888 -10.043231 13.287774 -28.182909 -2589.0226 0 1710400 -2589.0226 -2589.0226 -30.226884 -58.32401 -45.530547 13.173905 -2589.0226 0 1710500 -2589.0226 -2589.0226 -1.2061396 -0.20161236 -4.3201269 0.9033205 -2589.0226 0 1710600 -2589.0226 -2589.0226 0.022230006 -0.062508111 0.26300784 -0.13380972 -2589.0226 0 1710700 -2589.0226 -2589.0226 0.00021148969 -0.00076422608 0.0015811785 -0.00018248332 -2589.0226 0 1710737 -2589.0226 -2589.0226 -0.00059764077 -0.00064145521 8.5853867e-05 -0.001237321 -2589.0226 0 Loop time of 2.57639 on 1 procs for 616 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 = -2588.98466531 -2589.02258157 -2589.02258157 Force two-norm initial, final = 13.2514 1.46677e-06 Force max component initial, final = 12.6039 8.30231e-07 Final line search alpha, max atom move = 1 8.30231e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8194 | 1.8194 | 1.8194 | 0.0 | 70.62 Neigh | 0.41889 | 0.41889 | 0.41889 | 0.0 | 16.26 Comm | 0.085574 | 0.085574 | 0.085574 | 0.0 | 3.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.2517 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 142 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 : 1710737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710737 -2588.5244 -2588.5244 4022.1842 -1196.3087 28.697812 13234.164 -2588.5244 0 1710800 -2588.5433 -2588.5433 -37.10873 -32.916307 14.002854 -92.412738 -2588.5433 0 1710900 -2588.5438 -2588.5438 14.126034 9.0710428 7.6883554 25.618705 -2588.5438 0 1711000 -2588.5438 -2588.5438 2.7301957 1.9347136 2.7902374 3.465636 -2588.5438 0 1711100 -2588.5438 -2588.5438 -6.0368383 -10.884326 2.2796201 -9.5058094 -2588.5438 0 1711200 -2588.5438 -2588.5438 2.677918 3.8623921 6.9109744 -2.7396125 -2588.5438 0 1711300 -2588.5438 -2588.5438 -0.45354718 -2.1926422 -0.55324302 1.3852437 -2588.5438 0 1711400 -2588.5438 -2588.5438 0.13136169 0.23422069 0.31644348 -0.15657909 -2588.5438 0 1711500 -2588.5438 -2588.5438 -0.000929381 -0.0046154094 0.0010982816 0.00072898477 -2588.5438 0 1711600 -2588.5438 -2588.5438 4.1704589e-06 -0.00028410845 -0.00016294794 0.00045956777 -2588.5438 0 1711700 -2588.5438 -2588.5438 0.00031131992 0.00025962371 0.00030578605 0.00036854999 -2588.5438 0 1711711 -2588.5438 -2588.5438 2.9218015e-05 2.7803209e-07 7.3154414e-05 1.4221599e-05 -2588.5438 0 Loop time of 4.46156 on 1 procs for 974 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 = -2588.52440584 -2588.5437855 -2588.5437855 Force two-norm initial, final = 9.34957 5.83839e-08 Force max component initial, final = 8.88224 4.91065e-08 Final line search alpha, max atom move = 1 4.91065e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3976 | 3.3976 | 3.3976 | 0.0 | 76.15 Neigh | 0.29636 | 0.29636 | 0.29636 | 0.0 | 6.64 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 4.20 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.03 Other | | 0.5785 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 140 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 : 1711711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711711 -2588.2424 -2588.2424 2353.1573 -847.12956 -94.042531 8000.6439 -2588.2424 0 1711800 -2588.2496 -2588.2496 -46.045217 -73.107474 -74.450036 9.4218599 -2588.2496 0 1711900 -2588.2497 -2588.2497 -2.6023409 -8.4796145 4.9080865 -4.2354945 -2588.2497 0 1712000 -2588.2497 -2588.2497 -1.5862122 -2.8746296 -3.6528992 1.7688922 -2588.2497 0 1712100 -2588.2497 -2588.2497 0.064708995 0.23020609 -1.3663539 1.3302748 -2588.2497 0 1712166 -2588.2497 -2588.2497 0.13463018 -0.049860069 0.24047897 0.21327163 -2588.2497 0 Loop time of 2.29138 on 1 procs for 455 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 = -2588.24239082 -2588.24968336 -2588.24968336 Force two-norm initial, final = 5.66438 0.000558118 Force max component initial, final = 5.37071 0.000161446 Final line search alpha, max atom move = 1 0.000161446 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 67.61 Neigh | 0.3415 | 0.3415 | 0.3415 | 0.0 | 14.90 Comm | 0.082384 | 0.082384 | 0.082384 | 0.0 | 3.60 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.03 Other | | 0.3175 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 134 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 : 1712166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712166 -2588.1336 -2588.1336 1036.5059 -69.248816 -48.841833 3227.6084 -2588.1336 0 1712200 -2588.1347 -2588.1347 383.00003 407.00536 348.44224 393.55248 -2588.1347 0 1712300 -2588.1348 -2588.1348 -14.512168 -30.32623 -5.9258693 -7.2844051 -2588.1348 0 1712400 -2588.1348 -2588.1348 -1.0432228 -1.5270735 -1.8402762 0.2376813 -2588.1348 0 1712500 -2588.1348 -2588.1348 0.16535135 -1.3993573 0.94843039 0.94698095 -2588.1348 0 1712600 -2588.1348 -2588.1348 -1.0871269 -0.12995447 -1.7831129 -1.3483135 -2588.1348 0 1712700 -2588.1348 -2588.1348 -0.016172274 0.036429621 -0.022870591 -0.062075854 -2588.1348 0 1712771 -2588.1348 -2588.1348 -0.003044351 -0.00078719545 -0.0072382757 -0.0011075817 -2588.1348 0 Loop time of 2.81641 on 1 procs for 605 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 = -2588.13361313 -2588.13477407 -2588.13477407 Force two-norm initial, final = 2.26798 7.18651e-06 Force max component initial, final = 2.16688 4.85971e-06 Final line search alpha, max atom move = 1 4.85971e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1346 | 2.1346 | 2.1346 | 0.0 | 75.79 Neigh | 0.28295 | 0.28295 | 0.28295 | 0.0 | 10.05 Comm | 0.089796 | 0.089796 | 0.089796 | 0.0 | 3.19 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.03 Other | | 0.3081 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712771 -2588.1961 -2588.1961 -512.19169 140.16603 -7.3383509 -1669.4027 -2588.1961 0 1712800 -2588.1964 -2588.1964 14.643758 23.356368 43.664704 -23.089797 -2588.1964 0 1712900 -2588.1965 -2588.1965 5.9002882 6.4426485 14.934385 -3.6761691 -2588.1965 0 1713000 -2588.1965 -2588.1965 2.7720529 0.33377336 1.7299077 6.2524775 -2588.1965 0 1713100 -2588.1965 -2588.1965 -1.0374655 -1.3704407 -0.31507673 -1.4268792 -2588.1965 0 1713154 -2588.1965 -2588.1965 0.086550388 0.07851601 0.18594761 -0.0048124585 -2588.1965 0 Loop time of 1.84647 on 1 procs for 383 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 = -2588.19614347 -2588.19646339 -2588.19646339 Force two-norm initial, final = 1.17734 0.000207459 Force max component initial, final = 1.12082 0.000124841 Final line search alpha, max atom move = 1 0.000124841 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 70.27 Neigh | 0.26082 | 0.26082 | 0.26082 | 0.0 | 14.13 Comm | 0.062949 | 0.062949 | 0.062949 | 0.0 | 3.41 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.03 Other | | 0.2245 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62611 ave 62611 max 62611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62611 Ave neighs/atom = 539.75 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713154 -2588.4298 -2588.4298 -1929.6555 520.20132 -41.141164 -6268.0267 -2588.4298 0 1713200 -2588.4344 -2588.4344 -75.343133 -103.73172 -44.778073 -77.519603 -2588.4344 0 1713300 -2588.4345 -2588.4345 11.13095 7.8997004 21.964209 3.5289404 -2588.4345 0 1713400 -2588.4345 -2588.4345 1.6996885 1.5602169 3.919234 -0.3803855 -2588.4345 0 1713500 -2588.4345 -2588.4345 -1.1865601 0.12657477 -3.1551292 -0.53112601 -2588.4345 0 1713600 -2588.4345 -2588.4345 -0.0055361945 -0.0086768615 -0.003841881 -0.0040898409 -2588.4345 0 1713620 -2588.4345 -2588.4345 -0.0017474291 -0.0018039432 -0.0043228528 0.00088450871 -2588.4345 0 Loop time of 2.63378 on 1 procs for 466 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.42980988 -2588.4345395 -2588.4345395 Force two-norm initial, final = 4.42838 9.41219e-06 Force max component initial, final = 4.2082 2.90201e-06 Final line search alpha, max atom move = 1 2.90201e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 63.99 Neigh | 0.42213 | 0.42213 | 0.42213 | 0.0 | 16.03 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 6.10 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.024032 | 0.024032 | 0.024032 | 0.0 | 0.91 Other | | 0.3415 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62621 ave 62621 max 62621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62621 Ave neighs/atom = 539.836 Neighbor list builds = 142 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 : 1713620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713620 -2588.8407 -2588.8407 -3430.0522 897.35395 -114.76039 -11072.75 -2588.8407 0 1713700 -2588.855 -2588.855 64.334359 410.512 210.70933 -428.21825 -2588.855 0 1713800 -2588.8553 -2588.8553 19.629832 -12.307611 81.446397 -10.249289 -2588.8553 0 1713900 -2588.8553 -2588.8553 -0.70912023 -2.3815102 -1.3136589 1.5678084 -2588.8553 0 1714000 -2588.8553 -2588.8553 -0.64010393 -0.80426176 -0.49323606 -0.62281396 -2588.8553 0 1714100 -2588.8553 -2588.8553 -0.21084906 -0.2143978 -0.32135826 -0.096791122 -2588.8553 0 1714167 -2588.8553 -2588.8553 0.0016627201 0.0027590254 0.0046167511 -0.0023876162 -2588.8553 0 Loop time of 2.85355 on 1 procs for 547 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 = -2588.84067615 -2588.85525822 -2588.85525822 Force two-norm initial, final = 7.80706 7.13791e-06 Force max component initial, final = 7.43327 3.09882e-06 Final line search alpha, max atom move = 1 3.09882e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9122 | 1.9122 | 1.9122 | 0.0 | 67.01 Neigh | 0.40663 | 0.40663 | 0.40663 | 0.0 | 14.25 Comm | 0.17627 | 0.17627 | 0.17627 | 0.0 | 6.18 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.02 Other | | 0.3577 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 138 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 : 1714167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714167 -2589.4344 -2589.4344 -4766.7257 1319.5507 -149.18676 -15470.541 -2589.4344 0 1714200 -2589.4622 -2589.4622 -329.74295 -944.78247 561.68012 -606.12649 -2589.4622 0 1714300 -2589.4638 -2589.4638 -58.424279 -96.287659 -62.963959 -16.021218 -2589.4638 0 1714400 -2589.4639 -2589.4639 -32.491517 -30.927217 0.68411735 -67.23145 -2589.4639 0 1714500 -2589.4639 -2589.4639 -0.24932349 -0.69639985 -1.8155946 1.764024 -2589.4639 0 1714600 -2589.4639 -2589.4639 -0.79615207 -0.51421593 -0.97033241 -0.90390787 -2589.4639 0 1714636 -2589.4639 -2589.4639 -0.44428182 -0.60934267 -0.32196278 -0.40154002 -2589.4639 0 Loop time of 2.65572 on 1 procs for 469 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2589.43435229 -2589.46386721 -2589.46386721 Force two-norm initial, final = 10.9238 0.000598986 Force max component initial, final = 10.3838 0.000408886 Final line search alpha, max atom move = 1 0.000408886 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.773 | 1.773 | 1.773 | 0.0 | 66.76 Neigh | 0.5338 | 0.5338 | 0.5338 | 0.0 | 20.10 Comm | 0.098325 | 0.098325 | 0.098325 | 0.0 | 3.70 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.02 Other | | 0.2499 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 170 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 : 1714636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714636 -2590.2197 -2590.2197 -6205.1156 1535.6328 -74.929381 -20076.05 -2590.2197 0 1714700 -2590.2691 -2590.2691 -72.878424 -750.81971 438.41507 93.76937 -2590.2691 0 1714800 -2590.2699 -2590.2699 -3.8596333 5.9863503 -5.0649089 -12.500341 -2590.2699 0 1714900 -2590.2699 -2590.2699 -3.3448318 -22.299145 20.585948 -8.321299 -2590.2699 0 1715000 -2590.2699 -2590.2699 -7.1630403 -6.8473923 0.46826958 -15.109998 -2590.2699 0 1715100 -2590.2699 -2590.2699 8.6080917 9.6166523 6.3987033 9.8089194 -2590.2699 0 1715200 -2590.2699 -2590.2699 -0.23065761 0.37521068 -1.7483898 0.68120627 -2590.2699 0 1715300 -2590.2699 -2590.2699 0.034918431 0.0020828114 0.02187041 0.080802073 -2590.2699 0 1715400 -2590.2699 -2590.2699 -9.424261e-05 -0.00090614845 0.0012891277 -0.00066570705 -2590.2699 0 1715500 -2590.2699 -2590.2699 -0.00016038451 -0.00022909164 -0.00012898628 -0.00012307562 -2590.2699 0 1715521 -2590.2699 -2590.2699 -2.8246207e-06 -1.7489139e-06 -7.9891073e-06 1.264159e-06 -2590.2699 0 Loop time of 3.74852 on 1 procs for 885 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 = -2590.21970204 -2590.26993237 -2590.26993237 Force two-norm initial, final = 14.1618 1.68598e-08 Force max component initial, final = 13.4718 5.35955e-09 Final line search alpha, max atom move = 1 5.35955e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5742 | 2.5742 | 2.5742 | 0.0 | 68.67 Neigh | 0.56082 | 0.56082 | 0.56082 | 0.0 | 14.96 Comm | 0.21691 | 0.21691 | 0.21691 | 0.0 | 5.79 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.03 Other | | 0.3952 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 186 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 : 1715521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715521 -2591.2073 -2591.2073 -7716.3633 1556.22 -134.04946 -24571.26 -2591.2073 0 1715600 -2591.2818 -2591.2818 -310.99349 1046.1158 -1244.2231 -734.87316 -2591.2818 0 1715700 -2591.2841 -2591.2841 -5.6181722 -22.209737 -26.802303 32.157523 -2591.2841 0 1715800 -2591.2841 -2591.2841 -47.811647 128.75695 -168.70765 -103.48425 -2591.2841 0 1715900 -2591.2841 -2591.2841 0.72743912 5.4541061 -0.8366244 -2.4351643 -2591.2841 0 1715923 -2591.2841 -2591.2841 0.42189642 0.19730576 0.080742503 0.987641 -2591.2841 0 Loop time of 2.37234 on 1 procs for 402 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2591.20732509 -2591.28408992 -2591.28408992 Force two-norm initial, final = 17.3223 0.000997475 Force max component initial, final = 16.4833 0.000662543 Final line search alpha, max atom move = 1 0.000662543 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6075 | 1.6075 | 1.6075 | 0.0 | 67.76 Neigh | 0.47812 | 0.47812 | 0.47812 | 0.0 | 20.15 Comm | 0.1419 | 0.1419 | 0.1419 | 0.0 | 5.98 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Other | | 0.1441 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62749 ave 62749 max 62749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62749 Ave neighs/atom = 540.94 Neighbor list builds = 172 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 : 1715923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715923 -2592.4089 -2592.4089 -9080.524 1629.8674 9.8587687 -28881.298 -2592.4089 0 1716000 -2592.5154 -2592.5154 -22.225995 -781.49684 277.12681 437.69205 -2592.5154 0 1716100 -2592.5177 -2592.5177 35.315526 40.789998 44.859136 20.297445 -2592.5177 0 1716200 -2592.5177 -2592.5177 -39.363634 -33.26721 -12.483037 -72.340656 -2592.5177 0 1716300 -2592.5177 -2592.5177 4.4047125 2.0303738 4.8167546 6.3670091 -2592.5177 0 1716400 -2592.5177 -2592.5177 3.3497908 3.6288889 5.8035885 0.6168951 -2592.5177 0 1716500 -2592.5177 -2592.5177 0.071167832 1.4330264 0.42362852 -1.6431515 -2592.5177 0 1716553 -2592.5177 -2592.5177 0.15644045 -0.59119999 0.31512105 0.7454003 -2592.5177 0 Loop time of 3.0967 on 1 procs for 630 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 = -2592.40894369 -2592.5177419 -2592.5177419 Force two-norm initial, final = 20.3647 0.000815681 Force max component initial, final = 19.3673 0.000499854 Final line search alpha, max atom move = 1 0.000499854 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1788 | 2.1788 | 2.1788 | 0.0 | 70.36 Neigh | 0.5759 | 0.5759 | 0.5759 | 0.0 | 18.60 Comm | 0.077775 | 0.077775 | 0.077775 | 0.0 | 2.51 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.03 Other | | 0.2632 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62717 ave 62717 max 62717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62717 Ave neighs/atom = 540.664 Neighbor list builds = 230 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 : 1716553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716553 -2593.8352 -2593.8352 -10564.123 1358.8249 24.742286 -33075.935 -2593.8352 0 1716600 -2593.9753 -2593.9753 -2247.097 -478.68965 -995.45627 -5267.145 -2593.9753 0 1716700 -2593.9808 -2593.9808 228.66245 -142.8916 369.86258 459.01638 -2593.9808 0 1716800 -2593.9811 -2593.9811 -8.4228079 -69.701897 -22.286558 66.720032 -2593.9811 0 1716900 -2593.9811 -2593.9811 -17.659147 10.306366 -17.955645 -45.328162 -2593.9811 0 1717000 -2593.9811 -2593.9811 -0.57678368 0.65342044 -1.5908624 -0.79290904 -2593.9811 0 1717100 -2593.9811 -2593.9811 0.086502504 -2.3658651 0.51913853 2.1062341 -2593.9811 0 1717200 -2593.9811 -2593.9811 0.58122094 0.55458908 0.89217084 0.2969029 -2593.9811 0 1717290 -2593.9811 -2593.9811 -3.3145959e-05 0.00018698631 -0.00044851778 0.00016209359 -2593.9811 0 Loop time of 2.76276 on 1 procs for 737 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 = -2593.83518116 -2593.98110008 -2593.98110008 Force two-norm initial, final = 23.32 3.61102e-06 Force max component initial, final = 22.1704 9.86376e-07 Final line search alpha, max atom move = 1 9.86376e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8977 | 1.8977 | 1.8977 | 0.0 | 68.69 Neigh | 0.45928 | 0.45928 | 0.45928 | 0.0 | 16.62 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 3.71 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.03 Other | | 0.3022 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 210 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 : 1717290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717290 -2595.4903 -2595.4903 -12150.235 712.59076 129.3175 -37292.615 -2595.4903 0 1717300 -2595.6357 -2595.6357 -12903.248 -24652.168 -6987.6485 -7069.9271 -2595.6357 0 1717400 -2595.6773 -2595.6773 -1955.9904 -2394.624 -922.55912 -2550.7881 -2595.6773 0 1717500 -2595.6777 -2595.6777 -26.727593 -46.757809 -3.8244759 -29.600496 -2595.6777 0 1717600 -2595.6778 -2595.6778 -13.56173 -19.746287 -20.312003 -0.62689983 -2595.6778 0 1717700 -2595.6778 -2595.6778 -0.24961113 -3.9607546 5.1041398 -1.8922185 -2595.6778 0 1717783 -2595.6778 -2595.6778 -1.3966705 -0.81445337 -2.8797033 -0.49585488 -2595.6778 0 Loop time of 2.31426 on 1 procs for 493 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 = -2595.49032619 -2595.67779647 -2595.67779647 Force two-norm initial, final = 26.2734 0.00219636 Force max component initial, final = 24.9841 0.00192827 Final line search alpha, max atom move = 1 0.00192827 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3788 | 1.3788 | 1.3788 | 0.0 | 59.58 Neigh | 0.65032 | 0.65032 | 0.65032 | 0.0 | 28.10 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 6.17 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.03 Other | | 0.1417 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 246 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 : 1717783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717783 -2597.3688 -2597.3688 -13353.284 -143.82341 359.14949 -40275.177 -2597.3688 0 1717800 -2597.5603 -2597.5603 532.02652 2037.9513 -942.66582 500.79408 -2597.5603 0 1717900 -2597.595 -2597.595 776.75599 1732.1555 -1800.9299 2399.0424 -2597.595 0 1718000 -2597.5955 -2597.5955 19.690526 10.407454 4.5606538 44.10347 -2597.5955 0 1718100 -2597.5955 -2597.5955 36.226842 202.20478 -137.70747 44.183216 -2597.5955 0 1718200 -2597.5955 -2597.5955 -0.32828872 5.2579651 -10.908014 4.6651823 -2597.5955 0 1718300 -2597.5955 -2597.5955 0.27513105 -1.1165466 1.3568518 0.58508799 -2597.5955 0 1718400 -2597.5955 -2597.5955 0.0006920228 0.0046765571 0.0077480117 -0.0103485 -2597.5955 0 1718500 -2597.5955 -2597.5955 9.7886272e-07 -4.3397347e-05 2.6198515e-05 2.013542e-05 -2597.5955 0 1718580 -2597.5955 -2597.5955 2.4779087e-06 4.5572274e-06 9.5636169e-07 1.9201369e-06 -2597.5955 0 Loop time of 3.40462 on 1 procs for 797 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.36884086 -2597.59549727 -2597.59549727 Force two-norm initial, final = 28.4152 3.41764e-09 Force max component initial, final = 26.9669 3.0492e-09 Final line search alpha, max atom move = 1 3.0492e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4491 | 2.4491 | 2.4491 | 0.0 | 71.93 Neigh | 0.53424 | 0.53424 | 0.53424 | 0.0 | 15.69 Comm | 0.17606 | 0.17606 | 0.17606 | 0.0 | 5.17 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.03 Other | | 0.2441 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 199 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 : 1718580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718580 -2599.4334 -2599.4334 -14307.497 -1348.1473 850.87765 -42425.222 -2599.4334 0 1718600 -2599.6576 -2599.6576 -5734.0478 -9768.3405 -2843.5257 -4590.2773 -2599.6576 0 1718700 -2599.6902 -2599.6902 -159.50252 -117.90548 575.48457 -936.08665 -2599.6902 0 1718800 -2599.691 -2599.691 15.124148 88.578603 -68.33024 25.124081 -2599.691 0 1718900 -2599.6911 -2599.6911 55.069971 25.364331 70.505144 69.340438 -2599.6911 0 1719000 -2599.6911 -2599.6911 -10.242243 -20.862484 -4.5209535 -5.3432906 -2599.6911 0 1719100 -2599.6911 -2599.6911 -5.8564005 2.0038711 -10.178567 -9.3945054 -2599.6911 0 1719200 -2599.6911 -2599.6911 0.006287766 0.0038046538 0.0053041356 0.0097545085 -2599.6911 0 1719204 -2599.6911 -2599.6911 0.0049229995 -0.010376013 0.037079669 -0.011934658 -2599.6911 0 Loop time of 2.31558 on 1 procs for 624 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 = -2599.43335998 -2599.69107726 -2599.69107726 Force two-norm initial, final = 29.9811 3.01832e-05 Force max component initial, final = 28.3892 2.47979e-05 Final line search alpha, max atom move = 1 2.47979e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 69.37 Neigh | 0.43728 | 0.43728 | 0.43728 | 0.0 | 18.88 Comm | 0.087283 | 0.087283 | 0.087283 | 0.0 | 3.77 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.03 Other | | 0.1839 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 203 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 : 1719204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719204 -2601.6063 -2601.6063 -14797.826 -2923.006 1554.4546 -43024.927 -2601.6063 0 1719300 -2601.8731 -2601.8731 -275.67495 -736.22145 185.8213 -276.6247 -2601.8731 0 1719400 -2601.8748 -2601.8748 -70.73816 -117.10515 -22.998764 -72.110568 -2601.8748 0 1719500 -2601.8749 -2601.8749 -31.414334 -69.606607 -26.912159 2.2757642 -2601.8749 0 1719600 -2601.8749 -2601.8749 0.012399969 -4.1160523 1.7927368 2.3605154 -2601.8749 0 1719700 -2601.8749 -2601.8749 2.1308721 4.5687799 -3.244531 5.0683675 -2601.8749 0 1719800 -2601.8749 -2601.8749 -0.34228526 -0.58887296 -0.22745902 -0.21052381 -2601.8749 0 1719900 -2601.8749 -2601.8749 0.00027082264 0.0059324504 -0.007131448 0.0020114655 -2601.8749 0 1719998 -2601.8749 -2601.8749 6.5571928e-06 5.5738244e-07 4.8222197e-06 1.4291976e-05 -2601.8749 0 Loop time of 2.99379 on 1 procs for 794 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 = -2601.60634789 -2601.87487222 -2601.87487222 Force two-norm initial, final = 30.4843 1.02514e-08 Force max component initial, final = 28.7723 9.55842e-09 Final line search alpha, max atom move = 1 9.55842e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0617 | 2.0617 | 2.0617 | 0.0 | 68.86 Neigh | 0.50164 | 0.50164 | 0.50164 | 0.0 | 16.76 Comm | 0.092662 | 0.092662 | 0.092662 | 0.0 | 3.10 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.03 Other | | 0.3366 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 233 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 : 1719998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719998 -2603.7419 -2603.7419 -14125.022 -4925.9439 2863.6975 -40312.818 -2603.7419 0 1720000 -2603.7563 -2603.7563 -8177.6666 -11880.918 -14415.757 1763.6751 -2603.7563 0 1720100 -2603.9815 -2603.9815 -267.42877 -353.66208 -373.64296 -74.981257 -2603.9815 0 1720200 -2603.984 -2603.984 -10.649804 -59.152255 18.431532 8.7713128 -2603.984 0 1720300 -2603.9841 -2603.9841 120.75838 73.437346 196.74537 92.09242 -2603.9841 0 1720400 -2603.9841 -2603.9841 -2.9819527 0.12033998 -2.6957954 -6.3704025 -2603.9841 0 1720500 -2603.9841 -2603.9841 0.92944938 1.0713741 1.1761751 0.54079895 -2603.9841 0 1720600 -2603.9841 -2603.9841 0.64701692 0.75668129 0.14363091 1.0407386 -2603.9841 0 1720652 -2603.9841 -2603.9841 0.22217041 0.086550613 0.32116865 0.25879196 -2603.9841 0 Loop time of 2.73397 on 1 procs for 654 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 = -2603.74191278 -2603.98408964 -2603.98408964 Force two-norm initial, final = 28.7974 0.00040474 Force max component initial, final = 26.9418 0.000214514 Final line search alpha, max atom move = 1 0.000214514 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.83 | 1.83 | 1.83 | 0.0 | 66.94 Neigh | 0.55188 | 0.55188 | 0.55188 | 0.0 | 20.19 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 3.67 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.03 Other | | 0.2506 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 227 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 : 1720652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720652 -2605.6172 -2605.6172 -12224.363 -7203.8966 4681.6335 -34150.825 -2605.6172 0 1720700 -2605.7838 -2605.7838 -1538.574 328.06444 -907.26996 -4036.5163 -2605.7838 0 1720800 -2605.7915 -2605.7915 18.220943 -13.975528 14.941384 53.696974 -2605.7915 0 1720900 -2605.7916 -2605.7916 6.6786308 9.023488 3.7938394 7.2185651 -2605.7916 0 1721000 -2605.7916 -2605.7916 2.3415742 3.1417357 1.4835074 2.3994795 -2605.7916 0 1721005 -2605.7916 -2605.7916 1.3921104 1.4767776 1.1769478 1.5226058 -2605.7916 0 Loop time of 1.50895 on 1 procs for 353 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 = -2605.61720496 -2605.79158301 -2605.79158301 Force two-norm initial, final = 24.8847 0.00226389 Force max component initial, final = 22.8105 0.00101712 Final line search alpha, max atom move = 1 0.00101712 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 69.94 Neigh | 0.31992 | 0.31992 | 0.31992 | 0.0 | 21.20 Comm | 0.033187 | 0.033187 | 0.033187 | 0.0 | 2.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.03 Other | | 0.1 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 173 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 : 1721005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721005 -2606.9652 -2606.9652 -9136.6643 -9658.6446 6651.3373 -24402.686 -2606.9652 0 1721100 -2607.0497 -2607.0497 -385.2912 -15.170245 -25.588715 -1115.1147 -2607.0497 0 1721200 -2607.0511 -2607.0511 -72.375752 -12.472111 -90.616493 -114.03865 -2607.0511 0 1721300 -2607.0512 -2607.0512 3.2260223 5.1512267 1.4210676 3.1057726 -2607.0512 0 1721400 -2607.0512 -2607.0512 -6.6126294 -2.1114276 -7.8402022 -9.8862585 -2607.0512 0 1721500 -2607.0512 -2607.0512 5.5551215 8.5791382 0.85701644 7.2292098 -2607.0512 0 1721600 -2607.0512 -2607.0512 0.022471797 -0.18388289 0.1076461 0.14365218 -2607.0512 0 1721700 -2607.0512 -2607.0512 0.23394304 0.048487229 0.68447391 -0.031132019 -2607.0512 0 1721800 -2607.0512 -2607.0512 -0.067810972 -0.074042297 -0.067983734 -0.061406886 -2607.0512 0 1721900 -2607.0512 -2607.0512 -7.6230355e-05 -0.00030669612 -0.00021017191 0.00028817697 -2607.0512 0 1722000 -2607.0512 -2607.0512 -1.4355398e-05 -0.00027333568 0.00010556908 0.0001247004 -2607.0512 0 1722100 -2607.0512 -2607.0512 6.2769347e-06 1.224159e-05 -1.5243379e-06 8.1135524e-06 -2607.0512 0 1722200 -2607.0512 -2607.0512 -1.9825976e-08 -3.6611102e-08 7.9975288e-09 -3.0864355e-08 -2607.0512 0 1722212 -2607.0512 -2607.0512 -6.1996467e-08 2.2484055e-07 -3.6447884e-07 -4.6351117e-08 -2607.0512 0 Loop time of 4.67801 on 1 procs for 1207 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 = -2606.9652424 -2607.05117101 -2607.05117101 Force two-norm initial, final = 18.9748 3.00434e-10 Force max component initial, final = 16.2919 2.4321e-10 Final line search alpha, max atom move = 1 2.4321e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5229 | 3.5229 | 3.5229 | 0.0 | 75.31 Neigh | 0.49046 | 0.49046 | 0.49046 | 0.0 | 10.48 Comm | 0.22831 | 0.22831 | 0.22831 | 0.0 | 4.88 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.03 Other | | 0.4346 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 227 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 : 1722212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722212 -2607.5923 -2607.5923 -4026.0061 -10432.745 9064.2832 -10709.556 -2607.5923 0 1722300 -2607.6098 -2607.6098 69.052577 30.123313 165.77631 11.258103 -2607.6098 0 1722400 -2607.6102 -2607.6102 -8.9415699 -10.058695 -6.2912092 -10.474806 -2607.6102 0 1722500 -2607.6102 -2607.6102 4.7167315 5.3684254 7.0441595 1.7376097 -2607.6102 0 1722600 -2607.6102 -2607.6102 0.32702717 11.95651 -2.9715309 -8.0038974 -2607.6102 0 1722700 -2607.6102 -2607.6102 -0.33421235 -0.18181493 -0.24291825 -0.57790386 -2607.6102 0 1722800 -2607.6102 -2607.6102 -0.22713779 -0.2413951 -0.29800806 -0.14201021 -2607.6102 0 1722853 -2607.6102 -2607.6102 0.85866728 1.0296117 0.61664375 0.92974642 -2607.6102 0 Loop time of 2.6221 on 1 procs for 641 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 = -2607.59231383 -2607.61017406 -2607.61017406 Force two-norm initial, final = 11.9573 0.00124188 Force max component initial, final = 7.1477 0.000687231 Final line search alpha, max atom move = 1 0.000687231 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8525 | 1.8525 | 1.8525 | 0.0 | 70.65 Neigh | 0.49183 | 0.49183 | 0.49183 | 0.0 | 18.76 Comm | 0.077323 | 0.077323 | 0.077323 | 0.0 | 2.95 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.1995 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 158 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 : 1722853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722853 -2607.4918 -2607.4918 850.6331 -10529.439 10681.534 2399.8047 -2607.4918 0 1722900 -2607.4944 -2607.4944 48.287016 18.604208 86.604369 39.652472 -2607.4944 0 1723000 -2607.4944 -2607.4944 1.0688191 0.41704019 3.139662 -0.35024478 -2607.4944 0 1723100 -2607.4944 -2607.4944 -0.080406316 -0.031737948 -0.099665647 -0.10981535 -2607.4944 0 1723200 -2607.4944 -2607.4944 -0.26628371 -0.30569139 0.021638822 -0.51479856 -2607.4944 0 1723298 -2607.4944 -2607.4944 2.5159502e-05 -8.3683485e-05 -0.00010903257 0.00026819456 -2607.4944 0 Loop time of 1.6952 on 1 procs for 445 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 = -2607.49181028 -2607.49443787 -2607.49443787 Force two-norm initial, final = 10.1534 7.38583e-07 Force max component initial, final = 7.12805 1.78971e-07 Final line search alpha, max atom move = 1 1.78971e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2554 | 1.2554 | 1.2554 | 0.0 | 74.06 Neigh | 0.25113 | 0.25113 | 0.25113 | 0.0 | 14.81 Comm | 0.057171 | 0.057171 | 0.057171 | 0.0 | 3.37 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.03 Other | | 0.1309 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723298 -2607.8373 -2607.8373 -2516.4552 -449.95577 -323.50964 -6775.9001 -2607.8373 0 1723300 -2607.8377 -2607.8377 -1472.3147 -2437.8047 -2477.6291 498.48959 -2607.8377 0 1723400 -2607.8438 -2607.8438 -5.8328243 -104.71007 213.24632 -126.03472 -2607.8438 0 1723500 -2607.8439 -2607.8439 1.4834518 18.921728 7.2276833 -21.699055 -2607.8439 0 1723600 -2607.8439 -2607.8439 -0.38243361 1.9791171 -1.1753079 -1.95111 -2607.8439 0 1723700 -2607.8439 -2607.8439 0.10003298 0.072752991 0.035532606 0.19181334 -2607.8439 0 1723800 -2607.8439 -2607.8439 -0.11772356 -0.18589654 0.0091552724 -0.17642943 -2607.8439 0 1723900 -2607.8439 -2607.8439 -0.066416114 -0.021830992 -0.16108185 -0.016335497 -2607.8439 0 1724000 -2607.8439 -2607.8439 -0.0020555363 7.9268277e-06 -0.0010108537 -0.0051636819 -2607.8439 0 1724100 -2607.8439 -2607.8439 -3.932652e-05 -3.0218442e-05 -5.5161969e-05 -3.2599147e-05 -2607.8439 0 1724197 -2607.8439 -2607.8439 4.7559458e-07 3.4507539e-07 3.2369845e-07 7.5800991e-07 -2607.8439 0 Loop time of 3.25449 on 1 procs for 899 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 = -2607.83733412 -2607.84385185 -2607.84385185 Force two-norm initial, final = 4.82984 8.67458e-10 Force max component initial, final = 4.52184 5.05867e-10 Final line search alpha, max atom move = 1 5.05867e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.432 | 2.432 | 2.432 | 0.0 | 74.73 Neigh | 0.33318 | 0.33318 | 0.33318 | 0.0 | 10.24 Comm | 0.09581 | 0.09581 | 0.09581 | 0.0 | 2.94 Output | 0.01637 | 0.01637 | 0.01637 | 0.0 | 0.50 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Other | | 0.3762 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 122 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724197 -2607.2817 -2607.2817 4140.5334 -10156.025 11597.166 10980.459 -2607.2817 0 1724200 -2607.2853 -2607.2853 2489.4291 -937.95355 1601.1813 6805.0597 -2607.2853 0 1724300 -2607.2994 -2607.2994 -119.99064 0.16465022 -89.585248 -270.55134 -2607.2994 0 1724400 -2607.2995 -2607.2995 -9.5636179 -3.6201102 -38.659077 13.588334 -2607.2995 0 1724500 -2607.2995 -2607.2995 0.79213216 -10.714833 9.3130787 3.7781513 -2607.2995 0 1724600 -2607.2995 -2607.2995 -0.16536169 -2.0986167 4.5322521 -2.9297205 -2607.2995 0 1724639 -2607.2995 -2607.2995 -0.46354952 0.25214873 -1.2121794 -0.43061786 -2607.2995 0 Loop time of 1.37657 on 1 procs for 442 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 = -2607.28172336 -2607.29952863 -2607.29952863 Force two-norm initial, final = 12.913 0.00109306 Force max component initial, final = 7.73865 0.000808793 Final line search alpha, max atom move = 1 0.000808793 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90513 | 0.90513 | 0.90513 | 0.0 | 65.75 Neigh | 0.23342 | 0.23342 | 0.23342 | 0.0 | 16.96 Comm | 0.096441 | 0.096441 | 0.096441 | 0.0 | 7.01 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.03 Other | | 0.141 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 138 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 : 1724639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724639 -2606.4382 -2606.4382 6710.0746 -8281.3692 11212.579 17199.015 -2606.4382 0 1724700 -2606.4755 -2606.4755 1118.1627 1008.4769 449.60227 1896.4089 -2606.4755 0 1724800 -2606.477 -2606.477 11.218753 -5.2239111 88.954832 -50.074663 -2606.477 0 1724900 -2606.477 -2606.477 0.91637122 14.354274 -9.7239309 -1.8812294 -2606.477 0 1725000 -2606.477 -2606.477 1.9086432 1.9964168 1.9663343 1.7631784 -2606.477 0 1725100 -2606.477 -2606.477 0.017268884 -0.74891488 0.51050799 0.29021354 -2606.477 0 1725200 -2606.477 -2606.477 5.1054542e-06 -4.2548432e-05 0.00014860848 -9.0743683e-05 -2606.477 0 1725272 -2606.477 -2606.477 7.1987495e-05 6.8031219e-05 6.6652162e-05 8.1279105e-05 -2606.477 0 Loop time of 3.01287 on 1 procs for 633 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 = -2606.43822278 -2606.47704892 -2606.47704892 Force two-norm initial, final = 15.3429 8.51661e-08 Force max component initial, final = 11.4782 5.42408e-08 Final line search alpha, max atom move = 1 5.42408e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1557 | 2.1557 | 2.1557 | 0.0 | 71.55 Neigh | 0.4908 | 0.4908 | 0.4908 | 0.0 | 16.29 Comm | 0.064142 | 0.064142 | 0.064142 | 0.0 | 2.13 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.013422 | 0.013422 | 0.013422 | 0.0 | 0.45 Other | | 0.2887 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 166 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 : 1725272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725272 -2605.5358 -2605.5358 7313.5736 -7050.9654 9960.6822 19031.004 -2605.5358 0 1725300 -2605.5784 -2605.5784 -234.5545 -349.64413 88.165017 -442.18437 -2605.5784 0 1725400 -2605.5819 -2605.5819 32.296129 -61.69936 84.305446 74.282302 -2605.5819 0 1725500 -2605.5819 -2605.5819 -49.354788 -60.2898 -60.359648 -27.414917 -2605.5819 0 1725600 -2605.5819 -2605.5819 -14.890896 -10.345379 -12.617496 -21.709814 -2605.5819 0 1725700 -2605.5819 -2605.5819 1.9074914 0.18775007 2.5857176 2.9490065 -2605.5819 0 1725715 -2605.5819 -2605.5819 0.047910183 -0.16004368 0.11666248 0.18711175 -2605.5819 0 Loop time of 2.33936 on 1 procs for 443 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 = -2605.53577362 -2605.58194574 -2605.58194574 Force two-norm initial, final = 15.7584 0.000234538 Force max component initial, final = 12.7035 0.000124893 Final line search alpha, max atom move = 1 0.000124893 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5033 | 1.5033 | 1.5033 | 0.0 | 64.26 Neigh | 0.45203 | 0.45203 | 0.45203 | 0.0 | 19.32 Comm | 0.096955 | 0.096955 | 0.096955 | 0.0 | 4.14 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.02 Other | | 0.2864 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 164 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 : 1725715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725715 -2604.7148 -2604.7148 6669.6256 -5584.7305 8083.4015 17510.206 -2604.7148 0 1725800 -2604.7535 -2604.7535 6.9048457 44.171075 -203.54119 180.08465 -2604.7535 0 1725900 -2604.7538 -2604.7538 9.1845717 18.309725 -18.194984 27.438974 -2604.7538 0 1726000 -2604.7538 -2604.7538 -0.49892292 -6.029908 -0.74428677 5.2774261 -2604.7538 0 1726100 -2604.7538 -2604.7538 0.84038452 0.51779875 -0.37469321 2.378048 -2604.7538 0 1726200 -2604.7538 -2604.7538 0.039517212 -0.054130976 0.19805936 -0.025376745 -2604.7538 0 1726242 -2604.7538 -2604.7538 0.098463553 0.12189728 0.11804269 0.055450688 -2604.7538 0 Loop time of 2.74744 on 1 procs for 527 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 = -2604.71482205 -2604.75378279 -2604.75378279 Force two-norm initial, final = 14.0479 0.000121858 Force max component initial, final = 11.6911 8.14142e-05 Final line search alpha, max atom move = 1 8.14142e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9682 | 1.9682 | 1.9682 | 0.0 | 71.64 Neigh | 0.30297 | 0.30297 | 0.30297 | 0.0 | 11.03 Comm | 0.11635 | 0.11635 | 0.11635 | 0.0 | 4.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.02 Other | | 0.3591 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 128 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 : 1726242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726242 -2604.0478 -2604.0478 5458.6055 -4075.3162 6136.1617 14314.971 -2604.0478 0 1726300 -2604.0733 -2604.0733 -285.27804 -458.50537 -628.85516 231.52643 -2604.0733 0 1726400 -2604.0739 -2604.0739 33.452712 4.6373321 62.370274 33.35053 -2604.0739 0 1726500 -2604.0739 -2604.0739 -1.2116738 -1.3057833 -1.8171748 -0.51206313 -2604.0739 0 1726600 -2604.0739 -2604.0739 -0.043136384 0.16106393 -0.41489358 0.1244205 -2604.0739 0 1726700 -2604.0739 -2604.0739 0.0092305742 -0.089803792 0.0055186054 0.11197691 -2604.0739 0 1726800 -2604.0739 -2604.0739 0.022138238 -0.20593627 0.19153021 0.080820781 -2604.0739 0 1726873 -2604.0739 -2604.0739 -0.031797587 0.0016072138 -0.094968162 -0.0020318145 -2604.0739 0 Loop time of 2.51428 on 1 procs for 631 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 = -2604.04777842 -2604.07393761 -2604.07393761 Force two-norm initial, final = 11.2842 6.95851e-05 Force max component initial, final = 9.55976 6.34299e-05 Final line search alpha, max atom move = 1 6.34299e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6181 | 1.6181 | 1.6181 | 0.0 | 64.36 Neigh | 0.49794 | 0.49794 | 0.49794 | 0.0 | 19.80 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 4.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.03 Other | | 0.2789 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 156 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 : 1726873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726873 -2603.5779 -2603.5779 3917.0416 -2720.0137 4187.3324 10283.806 -2603.5779 0 1726900 -2603.5902 -2603.5902 398.13099 469.26579 553.41593 171.71124 -2603.5902 0 1727000 -2603.5913 -2603.5913 -47.450379 -67.872819 5.8043824 -80.282699 -2603.5913 0 1727100 -2603.5913 -2603.5913 -27.002403 -38.045925 7.7975335 -50.758818 -2603.5913 0 1727200 -2603.5913 -2603.5913 -0.05299293 1.4018252 -5.2387313 3.6779273 -2603.5913 0 1727300 -2603.5913 -2603.5913 -0.23049297 0.48482801 0.063924407 -1.2402313 -2603.5913 0 1727400 -2603.5913 -2603.5913 -0.29338348 -0.42751121 -0.27178079 -0.18085846 -2603.5913 0 1727500 -2603.5913 -2603.5913 -0.017985608 0.012467103 -0.044558715 -0.021865211 -2603.5913 0 1727600 -2603.5913 -2603.5913 2.4608034e-05 0.0022502185 0.0011024259 -0.0032788202 -2603.5913 0 1727700 -2603.5913 -2603.5913 2.7382455e-06 -1.7033299e-05 2.6472794e-05 -1.2247589e-06 -2603.5913 0 1727772 -2603.5913 -2603.5913 1.1960061e-06 7.5458246e-08 1.3950179e-06 2.1175421e-06 -2603.5913 0 Loop time of 2.84194 on 1 procs for 899 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 = -2603.57793546 -2603.59127953 -2603.59127953 Force two-norm initial, final = 8.0107 1.71201e-09 Force max component initial, final = 6.86892 1.41435e-09 Final line search alpha, max atom move = 1 1.41435e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1416 | 2.1416 | 2.1416 | 0.0 | 75.36 Neigh | 0.32379 | 0.32379 | 0.32379 | 0.0 | 11.39 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 4.34 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.04 Other | | 0.2522 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 1727772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727772 -2603.327 -2603.327 2062.275 -1392.6668 2107.923 5471.5688 -2603.327 0 1727800 -2603.3306 -2603.3306 144.42148 690.25037 -709.66922 452.68329 -2603.3306 0 1727900 -2603.3309 -2603.3309 1.1275445 -0.54000238 -20.837246 24.759882 -2603.3309 0 1728000 -2603.3309 -2603.3309 10.686789 12.710282 12.001502 7.3485818 -2603.3309 0 1728100 -2603.3309 -2603.3309 0.25288281 0.3595384 0.13826908 0.26084097 -2603.3309 0 1728200 -2603.3309 -2603.3309 -0.83261428 -0.50972081 -0.86449948 -1.1236226 -2603.3309 0 1728300 -2603.3309 -2603.3309 -0.46250682 -0.52252588 -0.37123234 -0.49376224 -2603.3309 0 1728307 -2603.3309 -2603.3309 0.021064933 -0.030474565 0.0022449104 0.091424454 -2603.3309 0 Loop time of 2.60075 on 1 procs for 535 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.32697716 -2603.33088229 -2603.33088229 Force two-norm initial, final = 4.23244 0.000107258 Force max component initial, final = 3.65514 6.10731e-05 Final line search alpha, max atom move = 1 6.10731e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8736 | 1.8736 | 1.8736 | 0.0 | 72.04 Neigh | 0.34051 | 0.34051 | 0.34051 | 0.0 | 13.09 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 5.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.02 Other | | 0.2369 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728307 -2603.3017 -2603.3017 188.5111 -290.08183 229.74897 625.86615 -2603.3017 0 1728400 -2603.3018 -2603.3018 23.552817 35.492655 32.541465 2.6243288 -2603.3018 0 1728493 -2603.3018 -2603.3018 -0.068359432 -0.21764543 0.661737 -0.64916987 -2603.3018 0 Loop time of 0.877086 on 1 procs for 186 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.30172936 -2603.30178794 -2603.30178794 Force two-norm initial, final = 0.512323 0.000771909 Force max component initial, final = 0.418123 0.00044209 Final line search alpha, max atom move = 1 0.00044209 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65038 | 0.65038 | 0.65038 | 0.0 | 74.15 Neigh | 0.11238 | 0.11238 | 0.11238 | 0.0 | 12.81 Comm | 0.048608 | 0.048608 | 0.048608 | 0.0 | 5.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Other | | 0.06548 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728493 -2603.5023 -2603.5023 -1526.3562 1031.4345 -1547.811 -4062.6919 -2603.5023 0 1728500 -2603.5038 -2603.5038 174.68721 -127.9301 305.56051 346.43122 -2603.5038 0 1728600 -2603.5044 -2603.5044 -51.961306 39.044379 -123.8204 -71.107897 -2603.5044 0 1728700 -2603.5045 -2603.5045 0.55538559 -2.3641962 2.8632215 1.1671315 -2603.5045 0 1728800 -2603.5045 -2603.5045 0.13940949 0.056008311 -0.077373077 0.43959323 -2603.5045 0 1728900 -2603.5045 -2603.5045 0.08344622 -0.014759032 0.19503905 0.070058643 -2603.5045 0 1729000 -2603.5045 -2603.5045 0.0078385578 0.018942444 0.0053108125 -0.00073758314 -2603.5045 0 1729100 -2603.5045 -2603.5045 4.524186e-05 4.2206003e-05 0.00012306392 -2.9544343e-05 -2603.5045 0 1729200 -2603.5045 -2603.5045 4.9818973e-07 1.1869123e-05 -8.0432676e-06 -2.3312864e-06 -2603.5045 0 1729285 -2603.5045 -2603.5045 1.6976098e-08 1.4902067e-08 -6.6205889e-08 1.0223212e-07 -2603.5045 0 Loop time of 2.75744 on 1 procs for 792 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 = -2603.5023032 -2603.50447761 -2603.50447761 Force two-norm initial, final = 3.13386 1.71041e-10 Force max component initial, final = 2.71419 6.82994e-11 Final line search alpha, max atom move = 1 6.82994e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1144 | 2.1144 | 2.1144 | 0.0 | 76.68 Neigh | 0.29627 | 0.29627 | 0.29627 | 0.0 | 10.74 Comm | 0.068443 | 0.068443 | 0.068443 | 0.0 | 2.48 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.03 Other | | 0.2772 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729285 -2603.9228 -2603.9228 -3327.9575 2189.6898 -3413.9776 -8759.5846 -2603.9228 0 1729300 -2603.9311 -2603.9311 246.91404 1063.5266 -403.27917 80.494654 -2603.9311 0 1729400 -2603.9327 -2603.9327 -26.846775 1.3049242 -64.161305 -17.683945 -2603.9327 0 1729500 -2603.9328 -2603.9328 6.6428297 14.967838 1.7175629 3.2430881 -2603.9328 0 1729600 -2603.9328 -2603.9328 0.20503301 -0.95750612 1.3082926 0.26431251 -2603.9328 0 1729700 -2603.9328 -2603.9328 0.97568705 -0.27991545 2.9915261 0.21545046 -2603.9328 0 1729800 -2603.9328 -2603.9328 0.00033442084 0.005989946 -0.0057354897 0.00074880621 -2603.9328 0 1729900 -2603.9328 -2603.9328 -8.5624255e-05 2.5366722e-05 -0.00011313906 -0.00016910043 -2603.9328 0 1730000 -2603.9328 -2603.9328 3.0197329e-07 -5.6703444e-07 -4.0519862e-07 1.8781529e-06 -2603.9328 0 1730100 -2603.9328 -2603.9328 3.7793323e-07 5.5895401e-07 -1.1842147e-07 6.9326716e-07 -2603.9328 0 1730110 -2603.9328 -2603.9328 -2.0196639e-08 -7.1765206e-09 1.1975094e-08 -6.538849e-08 -2603.9328 0 Loop time of 2.75145 on 1 procs for 825 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 = -2603.92283994 -2603.93279752 -2603.93279752 Force two-norm initial, final = 6.75582 6.80211e-11 Force max component initial, final = 5.85175 4.36829e-11 Final line search alpha, max atom move = 1 4.36829e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1029 | 2.1029 | 2.1029 | 0.0 | 76.43 Neigh | 0.30649 | 0.30649 | 0.30649 | 0.0 | 11.14 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 4.34 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.03 Other | | 0.2215 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730110 -2604.5472 -2604.5472 -4623.2443 3593.0216 -5067.1029 -12395.652 -2604.5472 0 1730200 -2604.5682 -2604.5682 -83.231431 -117.44157 -111.34655 -20.906176 -2604.5682 0 1730300 -2604.5685 -2604.5685 -12.460486 16.134271 8.1761892 -61.691917 -2604.5685 0 1730400 -2604.5685 -2604.5685 -6.0912823 -3.8665091 -1.1583623 -13.248976 -2604.5685 0 1730500 -2604.5685 -2604.5685 1.4718306 -3.1565622 4.8668061 2.7052478 -2604.5685 0 1730600 -2604.5685 -2604.5685 0.2783168 0.17780463 1.2976638 -0.64051805 -2604.5685 0 1730676 -2604.5685 -2604.5685 0.10283493 -0.058413158 0.11276066 0.25415729 -2604.5685 0 Loop time of 2.13932 on 1 procs for 566 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 = -2604.54724589 -2604.56847722 -2604.56847722 Force two-norm initial, final = 9.71876 0.000212674 Force max component initial, final = 8.27982 0.000169773 Final line search alpha, max atom move = 1 0.000169773 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4886 | 1.4886 | 1.4886 | 0.0 | 69.59 Neigh | 0.37933 | 0.37933 | 0.37933 | 0.0 | 17.73 Comm | 0.080428 | 0.080428 | 0.080428 | 0.0 | 3.76 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.03 Other | | 0.1901 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 150 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 : 1730676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730676 -2605.3362 -2605.3362 -5830.6878 4729.7059 -6762.732 -15459.037 -2605.3362 0 1730700 -2605.3667 -2605.3667 -4058.2832 -5653.8421 -1509.0653 -5011.9421 -2605.3667 0 1730800 -2605.3698 -2605.3698 218.91613 742.80037 -366.19822 280.14624 -2605.3698 0 1730900 -2605.3699 -2605.3699 7.2227164 -14.067031 12.607655 23.127526 -2605.3699 0 1731000 -2605.3699 -2605.3699 -6.6239925 2.0428695 -11.898701 -10.016146 -2605.3699 0 1731100 -2605.3699 -2605.3699 0.48908344 -2.9013056 2.0585187 2.3100372 -2605.3699 0 1731200 -2605.3699 -2605.3699 -0.396879 0.90192593 -2.6222533 0.52969039 -2605.3699 0 1731300 -2605.3699 -2605.3699 0.050851177 -0.69177154 0.13001043 0.71431465 -2605.3699 0 1731400 -2605.3699 -2605.3699 0.097823691 0.25574427 0.072489568 -0.034762762 -2605.3699 0 1731500 -2605.3699 -2605.3699 -0.012596581 0.061824065 -0.13233496 0.032721156 -2605.3699 0 1731600 -2605.3699 -2605.3699 -0.00014691859 -0.0013335915 0.00065573366 0.00023710209 -2605.3699 0 1731700 -2605.3699 -2605.3699 -4.4091592e-06 1.2099887e-05 -3.4777666e-05 9.4503015e-06 -2605.3699 0 1731702 -2605.3699 -2605.3699 -3.1069102e-05 0.0001259077 -7.3096522e-05 -0.00014601849 -2605.3699 0 Loop time of 3.53262 on 1 procs for 1026 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 = -2605.33623469 -2605.36987528 -2605.36987528 Force two-norm initial, final = 12.2706 1.4141e-07 Force max component initial, final = 10.3244 9.75228e-08 Final line search alpha, max atom move = 1 9.75228e-08 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5284 | 2.5284 | 2.5284 | 0.0 | 71.57 Neigh | 0.37679 | 0.37679 | 0.37679 | 0.0 | 10.67 Comm | 0.18351 | 0.18351 | 0.18351 | 0.0 | 5.19 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.03 Other | | 0.4426 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 172 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 : 1731702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731702 -2606.2226 -2606.2226 -6558.601 6045.4371 -8370.7286 -17350.512 -2606.2226 0 1731800 -2606.2649 -2606.2649 300.08887 -5.4153612 1087.9291 -182.24712 -2606.2649 0 1731900 -2606.265 -2606.265 -2.7919871 -10.790592 14.964144 -12.549514 -2606.265 0 1732000 -2606.2651 -2606.2651 -6.8833588 0.11132479 -27.37251 6.6111088 -2606.2651 0 1732100 -2606.2651 -2606.2651 4.6109494 5.7256322 -1.6483002 9.7555162 -2606.2651 0 1732200 -2606.2651 -2606.2651 0.015983971 0.01790463 0.015378962 0.014668321 -2606.2651 0 1732297 -2606.2651 -2606.2651 0.001303487 0.0022041445 -5.6686847e-05 0.0017630032 -2606.2651 0 Loop time of 2.28565 on 1 procs for 595 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 = -2606.22258695 -2606.26505619 -2606.26505619 Force two-norm initial, final = 14.0906 2.08406e-06 Force max component initial, final = 11.5852 1.47118e-06 Final line search alpha, max atom move = 1 1.47118e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6566 | 1.6566 | 1.6566 | 0.0 | 72.48 Neigh | 0.3654 | 0.3654 | 0.3654 | 0.0 | 15.99 Comm | 0.092991 | 0.092991 | 0.092991 | 0.0 | 4.07 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.03 Other | | 0.1699 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62844 ave 62844 max 62844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62844 Ave neighs/atom = 541.759 Neighbor list builds = 174 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 : 1732297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732297 -2607.0926 -2607.0926 -6214.9149 7534.4592 -9780.6943 -16398.51 -2607.0926 0 1732300 -2607.0988 -2607.0988 2000.5784 -11207.184 11794.551 5414.3682 -2607.0988 0 1732400 -2607.1317 -2607.1317 -298.20707 -79.829498 -408.125 -406.66672 -2607.1317 0 1732500 -2607.132 -2607.132 33.268169 -43.611547 111.34733 32.068721 -2607.132 0 1732600 -2607.1321 -2607.1321 7.8931696 3.5795226 15.713229 4.386757 -2607.1321 0 1732700 -2607.1321 -2607.1321 0.226192 0.11236405 -1.1261086 1.6923206 -2607.1321 0 1732800 -2607.1321 -2607.1321 0.92359717 1.7269349 -1.2132178 2.2570744 -2607.1321 0 1732900 -2607.1321 -2607.1321 0.082287417 -0.48378801 0.48034489 0.25030536 -2607.1321 0 1732971 -2607.1321 -2607.1321 -0.10827544 -0.03667601 0.11638475 -0.40453507 -2607.1321 0 Loop time of 2.61756 on 1 procs for 674 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.09257769 -2607.13206261 -2607.13206261 Force two-norm initial, final = 14.2645 0.000390705 Force max component initial, final = 10.947 0.000270067 Final line search alpha, max atom move = 1 0.000270067 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7939 | 1.7939 | 1.7939 | 0.0 | 68.53 Neigh | 0.47055 | 0.47055 | 0.47055 | 0.0 | 17.98 Comm | 0.071572 | 0.071572 | 0.071572 | 0.0 | 2.73 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.03 Other | | 0.2806 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62860 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 541.897 Neighbor list builds = 216 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 : 1732971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732971 -2607.7606 -2607.7606 -4684.2712 9073.8484 -10760.969 -12365.693 -2607.7606 0 1733000 -2607.7821 -2607.7821 450.33556 -1718.3615 2328.5635 740.80465 -2607.7821 0 1733100 -2607.784 -2607.784 -49.064281 25.19869 -124.14119 -48.250338 -2607.784 0 1733200 -2607.784 -2607.784 -47.692968 52.792785 -50.358781 -145.51291 -2607.784 0 1733300 -2607.784 -2607.784 -23.064856 -26.411145 -22.758607 -20.024817 -2607.784 0 1733400 -2607.784 -2607.784 0.069224706 0.4799051 -0.60216983 0.32993885 -2607.784 0 1733500 -2607.784 -2607.784 -0.012456391 0.0076856332 -0.031994088 -0.013060718 -2607.784 0 1733600 -2607.784 -2607.784 -0.0060059137 -0.030547618 -0.0042787476 0.016808625 -2607.784 0 1733700 -2607.784 -2607.784 0.00018282173 6.8197705e-05 7.0127196e-05 0.0004101403 -2607.784 0 1733772 -2607.784 -2607.784 -2.5868103e-07 1.2565239e-07 -6.0390262e-07 -2.9779286e-07 -2607.784 0 Loop time of 2.89835 on 1 procs for 801 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 = -2607.76060074 -2607.78401952 -2607.78401952 Force two-norm initial, final = 12.8621 4.77556e-10 Force max component initial, final = 8.25312 4.03078e-10 Final line search alpha, max atom move = 1 4.03078e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0472 | 2.0472 | 2.0472 | 0.0 | 70.63 Neigh | 0.44897 | 0.44897 | 0.44897 | 0.0 | 15.49 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 3.89 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.03 Other | | 0.2883 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62868 ave 62868 max 62868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62868 Ave neighs/atom = 541.966 Neighbor list builds = 212 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 : 1733772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733772 -2607.9846 -2607.9846 -1469.2501 10554.825 -11021.593 -3940.9828 -2607.9846 0 1733800 -2607.9886 -2607.9886 -477.59736 -407.92902 -471.98486 -552.87821 -2607.9886 0 1733900 -2607.9887 -2607.9887 -73.805086 -109.08058 -97.082024 -15.252652 -2607.9887 0 1734000 -2607.9887 -2607.9887 -4.2699093 -1.1616944 -1.3336958 -10.314338 -2607.9887 0 1734100 -2607.9887 -2607.9887 5.9822514 0.58047935 8.3283895 9.0378854 -2607.9887 0 1734200 -2607.9887 -2607.9887 -0.010680548 -0.20588294 -0.0071685811 0.18100988 -2607.9887 0 1734300 -2607.9887 -2607.9887 -3.4298702e-05 0.00021651674 -6.0508943e-05 -0.00025890391 -2607.9887 0 1734400 -2607.9887 -2607.9887 -3.5459239e-06 -5.144699e-06 -9.1980537e-05 8.6487464e-05 -2607.9887 0 1734500 -2607.9887 -2607.9887 1.7178969e-06 -2.0973131e-07 2.9558078e-06 2.4076142e-06 -2607.9887 0 1734517 -2607.9887 -2607.9887 3.7947303e-07 4.8266325e-07 4.2198251e-07 2.3377334e-07 -2607.9887 0 Loop time of 3.09373 on 1 procs for 745 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 = -2607.98459773 -2607.98873299 -2607.98873299 Force two-norm initial, final = 10.5618 5.42947e-10 Force max component initial, final = 7.3549 3.21985e-10 Final line search alpha, max atom move = 1 3.21985e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2094 | 2.2094 | 2.2094 | 0.0 | 71.42 Neigh | 0.41112 | 0.41112 | 0.41112 | 0.0 | 13.29 Comm | 0.1674 | 0.1674 | 0.1674 | 0.0 | 5.41 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.03 Other | | 0.3047 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734517 -2607.5295 -2607.5295 3364.6007 11430.031 -10342.86 9006.6316 -2607.5295 0 1734600 -2607.5421 -2607.5421 -73.171204 -492.14179 -143.24432 415.8725 -2607.5421 0 1734700 -2607.5422 -2607.5422 4.0509524 3.4359397 1.530586 7.1863315 -2607.5422 0 1734800 -2607.5422 -2607.5422 -6.2559605 -8.1244154 -1.1888082 -9.4546578 -2607.5422 0 1734900 -2607.5422 -2607.5422 -0.010358572 0.8055535 -0.35236513 -0.48426408 -2607.5422 0 1735000 -2607.5422 -2607.5422 -0.050100657 -0.17092437 -0.25476849 0.2753909 -2607.5422 0 1735100 -2607.5422 -2607.5422 -0.10314642 -0.05282489 -0.19741433 -0.05920003 -2607.5422 0 1735200 -2607.5422 -2607.5422 -0.11215174 -0.3472198 0.089888975 -0.079124388 -2607.5422 0 1735300 -2607.5422 -2607.5422 0.0034346277 0.041663746 0.024194386 -0.055554249 -2607.5422 0 1735400 -2607.5422 -2607.5422 0.019667174 0.00091576508 0.058021536 6.4220473e-05 -2607.5422 0 1735425 -2607.5422 -2607.5422 -0.00080430084 0.046687524 -0.0063337066 -0.042766719 -2607.5422 0 Loop time of 3.27119 on 1 procs for 908 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 = -2607.52945065 -2607.54215678 -2607.54215678 Force two-norm initial, final = 12.1161 4.30818e-05 Force max component initial, final = 7.6271 3.11498e-05 Final line search alpha, max atom move = 1 3.11498e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5252 | 2.5252 | 2.5252 | 0.0 | 77.19 Neigh | 0.32146 | 0.32146 | 0.32146 | 0.0 | 9.83 Comm | 0.14229 | 0.14229 | 0.14229 | 0.0 | 4.35 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.03 Other | | 0.2809 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735425 -2606.3002 -2606.3002 9103.9921 11326.662 -8691.7018 24677.016 -2606.3002 0 1735500 -2606.377 -2606.377 131.71825 443.77438 135.32869 -183.94833 -2606.377 0 1735600 -2606.3785 -2606.3785 22.752278 -25.259106 -8.6272805 102.14322 -2606.3785 0 1735700 -2606.3785 -2606.3785 -9.4280421 19.720235 -9.9307121 -38.073649 -2606.3785 0 1735800 -2606.3785 -2606.3785 -0.70726323 0.26308939 -0.85232247 -1.5325566 -2606.3785 0 1735895 -2606.3785 -2606.3785 -2.0744577 -2.482972 -3.0826697 -0.65773145 -2606.3785 0 Loop time of 2.51999 on 1 procs for 470 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 = -2606.30019219 -2606.37848778 -2606.37848778 Force two-norm initial, final = 19.9582 0.00268808 Force max component initial, final = 16.4683 0.00205827 Final line search alpha, max atom move = 1 0.00205827 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6322 | 1.6322 | 1.6322 | 0.0 | 64.77 Neigh | 0.51504 | 0.51504 | 0.51504 | 0.0 | 20.44 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 4.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.02 Other | | 0.2637 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 192 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 : 1735895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735895 -2604.435 -2604.435 14258.137 9878.189 -6538.0357 39434.258 -2604.435 0 1735900 -2604.558 -2604.558 -21028.633 -11681.014 -25660.701 -25744.185 -2604.558 0 1736000 -2604.6188 -2604.6188 127.63561 -198.61236 582.84073 -1.3215457 -2604.6188 0 1736100 -2604.6203 -2604.6203 15.026655 2.4426585 3.2235492 39.413757 -2604.6203 0 1736200 -2604.6204 -2604.6204 -42.663445 -59.428341 -72.821696 4.2597024 -2604.6204 0 1736300 -2604.6204 -2604.6204 0.81229238 3.2152963 0.75407569 -1.5324948 -2604.6204 0 1736400 -2604.6204 -2604.6204 -0.4577221 -0.74704921 -0.79221394 0.16609684 -2604.6204 0 1736433 -2604.6204 -2604.6204 0.095095047 0.16191659 0.065435841 0.057932709 -2604.6204 0 Loop time of 2.68587 on 1 procs for 538 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.43499372 -2604.62040974 -2604.62040974 Force two-norm initial, final = 29.0962 0.000251682 Force max component initial, final = 26.3239 0.000108132 Final line search alpha, max atom move = 1 0.000108132 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8595 | 1.8595 | 1.8595 | 0.0 | 69.23 Neigh | 0.48555 | 0.48555 | 0.48555 | 0.0 | 18.08 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 4.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.03 Other | | 0.2277 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 224 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 : 1736433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736433 -2602.2293 -2602.2293 17748.379 7465.7149 -4416.9841 50196.406 -2602.2293 0 1736500 -2602.5054 -2602.5054 -4420.9602 -1159.6424 -6952.5495 -5150.6887 -2602.5054 0 1736600 -2602.509 -2602.509 -107.86838 -499.88672 217.83814 -41.556555 -2602.509 0 1736700 -2602.5091 -2602.5091 1.8351119 -19.901747 18.301333 7.1057495 -2602.5091 0 1736800 -2602.5091 -2602.5091 1.6266718 3.1815202 5.6138131 -3.9153179 -2602.5091 0 1736900 -2602.5091 -2602.5091 -1.0375751 -1.907595 -1.1741678 -0.030962514 -2602.5091 0 1737000 -2602.5091 -2602.5091 0.20947054 0.22231212 0.39748392 0.0086155961 -2602.5091 0 1737100 -2602.5091 -2602.5091 0.0069454681 -0.0055291176 0.0034337173 0.022931805 -2602.5091 0 1737200 -2602.5091 -2602.5091 -2.6354471e-06 -2.4244842e-06 -2.5758245e-06 -2.9060327e-06 -2602.5091 0 1737217 -2602.5091 -2602.5091 -7.7524753e-07 -8.5188907e-07 -7.3859398e-07 -7.3525953e-07 -2602.5091 0 Loop time of 3.57057 on 1 procs for 784 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 = -2602.22926635 -2602.5091427 -2602.5091427 Force two-norm initial, final = 36.0463 9.49353e-10 Force max component initial, final = 33.5229 5.6928e-10 Final line search alpha, max atom move = 1 5.6928e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5739 | 2.5739 | 2.5739 | 0.0 | 72.09 Neigh | 0.51212 | 0.51212 | 0.51212 | 0.0 | 14.34 Comm | 0.14422 | 0.14422 | 0.14422 | 0.0 | 4.04 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.03 Other | | 0.3391 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 204 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 : 1737217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737217 -2599.9613 -2599.9613 19118.073 4876.1314 -2696.3947 55174.481 -2599.9613 0 1737300 -2600.2811 -2600.2811 -1686.1669 -689.56648 -2109.636 -2259.2983 -2600.2811 0 1737400 -2600.286 -2600.286 -508.65732 -115.1535 -534.32347 -876.49498 -2600.286 0 1737500 -2600.2861 -2600.2861 -5.9526572 -2.0035573 -4.7500734 -11.104341 -2600.2861 0 1737600 -2600.2861 -2600.2861 0.38460149 0.68768751 0.06200488 0.40411207 -2600.2861 0 1737700 -2600.2861 -2600.2861 -0.87640389 2.0457351 -2.5017776 -2.1731691 -2600.2861 0 1737800 -2600.2861 -2600.2861 0.042640875 0.15256141 -2.5468119 2.5221731 -2600.2861 0 1737900 -2600.2861 -2600.2861 0.12179466 -0.10892519 -0.019189381 0.49349856 -2600.2861 0 1738000 -2600.2861 -2600.2861 -0.21063351 -0.153122 -0.28888484 -0.18989369 -2600.2861 0 1738100 -2600.2861 -2600.2861 0.023125435 -0.13575983 0.037142566 0.16799357 -2600.2861 0 1738200 -2600.2861 -2600.2861 -0.0011039067 -0.018090024 0.0091083781 0.0056699258 -2600.2861 0 1738300 -2600.2861 -2600.2861 -0.00012727464 -0.0015166212 0.0013327925 -0.00019799521 -2600.2861 0 1738400 -2600.2861 -2600.2861 -4.1278019e-07 -3.2487381e-07 -3.5484411e-07 -5.5862265e-07 -2600.2861 0 1738408 -2600.2861 -2600.2861 -1.0762961e-07 -3.8047852e-07 2.468031e-07 -1.8921343e-07 -2600.2861 0 Loop time of 5.11351 on 1 procs for 1191 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 = -2599.96127353 -2600.28609124 -2600.28609124 Force two-norm initial, final = 39.2352 3.99964e-10 Force max component initial, final = 36.868 2.54427e-10 Final line search alpha, max atom move = 1 2.54427e-10 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8838 | 3.8838 | 3.8838 | 0.0 | 75.95 Neigh | 0.59276 | 0.59276 | 0.59276 | 0.0 | 11.59 Comm | 0.21008 | 0.21008 | 0.21008 | 0.0 | 4.11 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.03 Other | | 0.4251 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 227 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 : 1738408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738408 -2597.8112 -2597.8112 18491.572 2048.8227 -1570.1677 54996.062 -2597.8112 0 1738500 -2598.1275 -2598.1275 439.06396 2345.7858 457.11223 -1485.7061 -2598.1275 0 1738600 -2598.129 -2598.129 28.373081 10.487782 167.60455 -92.973088 -2598.129 0 1738700 -2598.129 -2598.129 8.3195319 -23.175035 19.315647 28.817984 -2598.129 0 1738800 -2598.129 -2598.129 -15.55465 -7.9252191 -6.467212 -32.27152 -2598.129 0 1738900 -2598.129 -2598.129 -5.6628811 -0.81975907 -6.3763485 -9.7925357 -2598.129 0 1739000 -2598.129 -2598.129 -1.5735936 -0.61851784 -4.9225959 0.82033305 -2598.129 0 1739100 -2598.129 -2598.129 1.7108137 0.82286577 2.0117019 2.2978735 -2598.129 0 1739200 -2598.129 -2598.129 -7.4997133e-05 -0.00060295425 -3.2238298e-05 0.00041020115 -2598.129 0 1739300 -2598.129 -2598.129 3.6434776e-08 -1.1320527e-06 1.5507613e-06 -3.094042e-07 -2598.129 0 1739383 -2598.129 -2598.129 -1.1241961e-07 -1.0238457e-07 7.1189753e-08 -3.0606403e-07 -2598.129 0 Loop time of 4.6552 on 1 procs for 975 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 = -2597.81121146 -2598.12901143 -2598.12901143 Force two-norm initial, final = 38.9486 2.34345e-10 Force max component initial, final = 36.7719 2.04629e-10 Final line search alpha, max atom move = 1 2.04629e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3595 | 3.3595 | 3.3595 | 0.0 | 72.17 Neigh | 0.741 | 0.741 | 0.741 | 0.0 | 15.92 Comm | 0.16447 | 0.16447 | 0.16447 | 0.0 | 3.53 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.03 Other | | 0.3887 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 242 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 : 1739383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739383 -2595.8582 -2595.8582 17217.465 218.50105 -728.69943 52162.593 -2595.8582 0 1739400 -2596.0997 -2596.0997 -1343.9325 -4642.1702 486.21177 124.16091 -2596.0997 0 1739500 -2596.1394 -2596.1394 -105.71749 104.03255 -17.124723 -404.06031 -2596.1394 0 1739600 -2596.1396 -2596.1396 -78.098143 61.707375 -211.57554 -84.426267 -2596.1396 0 1739700 -2596.1396 -2596.1396 8.9515518 -6.0671975 35.448357 -2.5265044 -2596.1396 0 1739800 -2596.1396 -2596.1396 -1.0390499 -2.6990754 -3.0455488 2.6274744 -2596.1396 0 1739900 -2596.1396 -2596.1396 0.0086078914 0.0092533999 -0.03383721 0.050407484 -2596.1396 0 1739979 -2596.1396 -2596.1396 -0.065602836 0.24507942 -0.085351165 -0.35653676 -2596.1396 0 Loop time of 2.35933 on 1 procs for 596 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 = -2595.85815511 -2596.13963967 -2596.13963967 Force two-norm initial, final = 36.8638 0.000331237 Force max component initial, final = 34.8996 0.000238531 Final line search alpha, max atom move = 1 0.000238531 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5046 | 1.5046 | 1.5046 | 0.0 | 63.77 Neigh | 0.44585 | 0.44585 | 0.44585 | 0.0 | 18.90 Comm | 0.17002 | 0.17002 | 0.17002 | 0.0 | 7.21 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.03 Other | | 0.2381 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 221 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 : 1739979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739979 -2594.1356 -2594.1356 15646.593 -504.30594 -301.08872 47745.175 -2594.1356 0 1740000 -2594.3466 -2594.3466 -230.06592 31.862923 -1778.7927 1056.732 -2594.3466 0 1740100 -2594.3686 -2594.3686 -252.28326 -405.23707 -173.814 -177.79873 -2594.3686 0 1740200 -2594.3689 -2594.3689 -6.7258865 2.4245252 -26.486799 3.8846148 -2594.3689 0 1740300 -2594.369 -2594.369 -29.82444 29.419365 -105.00778 -13.884908 -2594.369 0 1740400 -2594.369 -2594.369 -4.2221112 -8.4330574 -3.9285786 -0.30469768 -2594.369 0 1740500 -2594.369 -2594.369 -0.76769005 -0.47519666 -1.3443253 -0.48354824 -2594.369 0 1740600 -2594.369 -2594.369 -0.46374836 0.1687619 -0.84373305 -0.71627392 -2594.369 0 1740700 -2594.369 -2594.369 0.39742433 0.58727144 0.16185885 0.44314271 -2594.369 0 1740753 -2594.369 -2594.369 0.025576318 0.085048896 -0.081181571 0.072861628 -2594.369 0 Loop time of 3.03244 on 1 procs for 774 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 = -2594.13560534 -2594.36897233 -2594.36897233 Force two-norm initial, final = 33.6904 9.70022e-05 Force max component initial, final = 31.9638 5.69757e-05 Final line search alpha, max atom move = 1 5.69757e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2568 | 2.2568 | 2.2568 | 0.0 | 74.42 Neigh | 0.4557 | 0.4557 | 0.4557 | 0.0 | 15.03 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 3.87 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.03 Other | | 0.2015 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 224 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 : 1740753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740753 -2592.6525 -2592.6525 13639.722 -1303.9077 -106.74472 42329.818 -2592.6525 0 1740800 -2592.828 -2592.828 747.9876 2669.4852 -1707.1314 1281.6091 -2592.828 0 1740900 -2592.8348 -2592.8348 -133.76737 231.04341 -122.46944 -509.87609 -2592.8348 0 1741000 -2592.8349 -2592.8349 6.6332327 11.323829 2.0521248 6.5237441 -2592.8349 0 1741100 -2592.835 -2592.835 -6.6908965 -4.0116607 -7.8278172 -8.2332117 -2592.835 0 1741200 -2592.835 -2592.835 1.02365 1.3520487 -0.30168063 2.020582 -2592.835 0 1741300 -2592.835 -2592.835 -3.31541 -3.7820031 -4.1986069 -1.9656199 -2592.835 0 1741394 -2592.835 -2592.835 -0.60236728 -0.79532682 -0.029565709 -0.98220931 -2592.835 0 Loop time of 2.38611 on 1 procs for 641 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 = -2592.65249501 -2592.83496677 -2592.83496677 Force two-norm initial, final = 29.8395 0.0012123 Force max component initial, final = 28.3551 0.000657937 Final line search alpha, max atom move = 1 0.000657937 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7019 | 1.7019 | 1.7019 | 0.0 | 71.33 Neigh | 0.40328 | 0.40328 | 0.40328 | 0.0 | 16.90 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 5.59 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.1467 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 179 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 : 1741394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741394 -2591.3997 -2591.3997 11423.55 -1832.0688 31.122817 36071.595 -2591.3997 0 1741400 -2591.4898 -2591.4898 -1134.8391 -850.06099 301.60809 -2856.0644 -2591.4898 0 1741500 -2591.5334 -2591.5334 -2993.0936 -4094.8493 -3520.8661 -1363.5655 -2591.5334 0 1741600 -2591.5345 -2591.5345 -103.98807 98.357094 -172.15252 -238.16877 -2591.5345 0 1741700 -2591.5345 -2591.5345 -7.2699966 -6.1137141 -19.236922 3.5406467 -2591.5345 0 1741800 -2591.5345 -2591.5345 4.0974833 -1.7907898 9.8775166 4.2057231 -2591.5345 0 1741900 -2591.5345 -2591.5345 0.2670209 0.066193753 0.99196329 -0.25709436 -2591.5345 0 1742000 -2591.5345 -2591.5345 -0.36558841 -0.39984076 -0.17999454 -0.51692991 -2591.5345 0 1742100 -2591.5345 -2591.5345 -0.49451866 -0.4437055 -0.40314007 -0.6367104 -2591.5345 0 1742200 -2591.5345 -2591.5345 0.00025351749 -0.0095759983 0.011341561 -0.0010050101 -2591.5345 0 1742300 -2591.5345 -2591.5345 -0.00034019115 -0.00030080859 -0.00029947901 -0.00042028586 -2591.5345 0 1742400 -2591.5345 -2591.5345 -4.0895393e-06 -3.4310635e-06 -4.0039087e-06 -4.8336458e-06 -2591.5345 0 1742420 -2591.5345 -2591.5345 -7.6936442e-08 3.0896834e-07 1.1061697e-06 -1.6459474e-06 -2591.5345 0 Loop time of 3.91664 on 1 procs for 1026 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 = -2591.39972551 -2591.5344961 -2591.5344961 Force two-norm initial, final = 25.4428 3.29262e-09 Force max component initial, final = 24.1758 1.10314e-09 Final line search alpha, max atom move = 1 1.10314e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9386 | 2.9386 | 2.9386 | 0.0 | 75.03 Neigh | 0.36835 | 0.36835 | 0.36835 | 0.0 | 9.40 Comm | 0.1942 | 0.1942 | 0.1942 | 0.0 | 4.96 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.03 Other | | 0.4141 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 173 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 : 1742420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742420 -2590.3622 -2590.3622 9440.4575 -1915.592 117.79319 30119.171 -2590.3622 0 1742500 -2590.4561 -2590.4561 -243.68462 -270.8165 -233.26313 -226.97421 -2590.4561 0 1742600 -2590.4571 -2590.4571 44.272843 -26.245285 114.11276 44.951053 -2590.4571 0 1742700 -2590.4572 -2590.4572 -3.5116861 -0.28137263 1.5016509 -11.755337 -2590.4572 0 1742800 -2590.4572 -2590.4572 1.2039212 1.365202 0.85068189 1.3958797 -2590.4572 0 1742900 -2590.4572 -2590.4572 -0.086441227 -0.05211467 -0.17386817 -0.033340844 -2590.4572 0 1742926 -2590.4572 -2590.4572 -0.15371637 -0.22195547 -0.10291904 -0.1362746 -2590.4572 0 Loop time of 2.10894 on 1 procs for 506 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 = -2590.36223251 -2590.45715829 -2590.45715829 Force two-norm initial, final = 21.2452 0.000192295 Force max component initial, final = 20.1957 0.000148893 Final line search alpha, max atom move = 1 0.000148893 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 69.23 Neigh | 0.39209 | 0.39209 | 0.39209 | 0.0 | 18.59 Comm | 0.058089 | 0.058089 | 0.058089 | 0.0 | 2.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.03 Other | | 0.1981 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 194 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 : 1742926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742926 -2589.5296 -2589.5296 7394.483 -2044.7224 22.478388 24205.693 -2589.5296 0 1743000 -2589.5907 -2589.5907 -531.31638 -1186.6864 -1401.7919 994.52914 -2589.5907 0 1743100 -2589.5919 -2589.5919 -52.783689 -160.27216 30.245466 -28.324375 -2589.5919 0 1743200 -2589.5919 -2589.5919 -8.6144369 -17.774752 -7.4017716 -0.66678729 -2589.5919 0 1743300 -2589.5919 -2589.5919 -7.9466636 0.22974216 -1.0683192 -23.001414 -2589.5919 0 1743400 -2589.5919 -2589.5919 11.961616 22.406525 -11.281512 24.759836 -2589.5919 0 1743500 -2589.5919 -2589.5919 -0.054876306 -0.23026625 -0.052062943 0.11770028 -2589.5919 0 1743600 -2589.5919 -2589.5919 -0.00017931951 0.0027392705 6.501995e-05 -0.0033422489 -2589.5919 0 1743674 -2589.5919 -2589.5919 -3.3334824e-06 2.2319285e-06 8.824053e-07 -1.3114781e-05 -2589.5919 0 Loop time of 3.55283 on 1 procs for 748 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 = -2589.52964363 -2589.59192436 -2589.59192436 Force two-norm initial, final = 17.0935 2.74958e-08 Force max component initial, final = 16.2371 8.79734e-09 Final line search alpha, max atom move = 1 8.79734e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6515 | 2.6515 | 2.6515 | 0.0 | 74.63 Neigh | 0.49992 | 0.49992 | 0.49992 | 0.0 | 14.07 Comm | 0.092038 | 0.092038 | 0.092038 | 0.0 | 2.59 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.3082 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 202 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 : 1743674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743674 -2588.8893 -2588.8893 5772.8262 -1465.1969 89.247013 18694.428 -2588.8893 0 1743700 -2588.9231 -2588.9231 -309.1409 -269.99983 -526.3457 -131.07716 -2588.9231 0 1743800 -2588.9266 -2588.9266 195.03103 170.40226 169.73726 244.95358 -2588.9266 0 1743900 -2588.9268 -2588.9268 5.3249987 9.0039454 5.7801188 1.190932 -2588.9268 0 1744000 -2588.9268 -2588.9268 9.2602516 -6.8072639 28.752732 5.8352865 -2588.9268 0 1744100 -2588.9268 -2588.9268 -0.25567195 -0.089477324 -0.24152555 -0.43601298 -2588.9268 0 1744200 -2588.9268 -2588.9268 -0.70751068 -0.98700547 -0.69420684 -0.44131974 -2588.9268 0 1744300 -2588.9268 -2588.9268 -0.3112826 -0.27146935 -0.13669139 -0.52568705 -2588.9268 0 1744400 -2588.9268 -2588.9268 0.11062768 0.025151351 0.064193259 0.24253844 -2588.9268 0 1744500 -2588.9268 -2588.9268 6.3106637e-08 1.3187591e-05 -8.9968276e-06 -4.0014438e-06 -2588.9268 0 1744600 -2588.9268 -2588.9268 -4.4587064e-07 -9.3657992e-07 -8.7675798e-07 4.7572597e-07 -2588.9268 0 1744618 -2588.9268 -2588.9268 -4.7029964e-08 -4.560658e-08 3.8173015e-08 -1.3365633e-07 -2588.9268 0 Loop time of 4.39298 on 1 procs for 944 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 = -2588.88926116 -2588.92681013 -2588.92681013 Force two-norm initial, final = 13.1874 1.80895e-10 Force max component initial, final = 12.5442 8.96856e-11 Final line search alpha, max atom move = 1 8.96856e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0071 | 3.0071 | 3.0071 | 0.0 | 68.45 Neigh | 0.56995 | 0.56995 | 0.56995 | 0.0 | 12.97 Comm | 0.21121 | 0.21121 | 0.21121 | 0.0 | 4.81 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.03 Other | | 0.6032 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 1744618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744618 -2588.4322 -2588.4322 3996.5587 -1183.3249 10.263022 13162.738 -2588.4322 0 1744700 -2588.4511 -2588.4511 202.84738 256.65541 257.69438 94.192353 -2588.4511 0 1744800 -2588.4514 -2588.4514 -27.775514 -26.231246 -63.006949 5.9116536 -2588.4514 0 1744900 -2588.4514 -2588.4514 2.7194329 2.3609763 2.3609126 3.4364096 -2588.4514 0 1745000 -2588.4514 -2588.4514 -4.4791197 -9.8280345 -2.7336363 -0.87568817 -2588.4514 0 1745100 -2588.4514 -2588.4514 0.071850471 0.067582298 0.1347619 0.013207214 -2588.4514 0 1745200 -2588.4514 -2588.4514 0.0088932939 -0.013760982 0.014119901 0.026320963 -2588.4514 0 1745300 -2588.4514 -2588.4514 0.0036191267 0.012825479 -0.0050710698 0.0031029713 -2588.4514 0 1745400 -2588.4514 -2588.4514 1.3785777e-06 2.1657088e-06 -5.7823206e-07 2.5482564e-06 -2588.4514 0 1745407 -2588.4514 -2588.4514 -4.5797152e-06 2.8806407e-05 -2.6400217e-05 -1.6145335e-05 -2588.4514 0 Loop time of 2.7779 on 1 procs for 789 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 = -2588.43220014 -2588.45136351 -2588.45136351 Force two-norm initial, final = 9.29827 2.86539e-08 Force max component initial, final = 8.83463 1.93383e-08 Final line search alpha, max atom move = 1 1.93383e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7812 | 1.7812 | 1.7812 | 0.0 | 64.12 Neigh | 0.5358 | 0.5358 | 0.5358 | 0.0 | 19.29 Comm | 0.1792 | 0.1792 | 0.1792 | 0.0 | 6.45 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.03 Other | | 0.2806 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 200 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 : 1745407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745407 -2588.1533 -2588.1533 2392.4096 -843.01551 43.189399 7977.055 -2588.1533 0 1745500 -2588.1603 -2588.1603 27.243524 25.182901 44.534504 12.013167 -2588.1603 0 1745600 -2588.1605 -2588.1605 49.959938 -13.111448 120.25165 42.739611 -2588.1605 0 1745700 -2588.1605 -2588.1605 0.40305109 0.80268022 1.0052183 -0.59874523 -2588.1605 0 1745800 -2588.1605 -2588.1605 -0.7241728 -1.1463824 -1.1251541 0.099018072 -2588.1605 0 1745900 -2588.1605 -2588.1605 -0.100142 0.10935424 0.180543 -0.59032323 -2588.1605 0 1745990 -2588.1605 -2588.1605 -0.080020926 -0.23463317 -0.24696724 0.24153762 -2588.1605 0 Loop time of 2.34011 on 1 procs for 583 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.15330989 -2588.16052466 -2588.16052466 Force two-norm initial, final = 5.64508 0.000293677 Force max component initial, final = 5.35507 0.000165808 Final line search alpha, max atom move = 1 0.000165808 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 71.92 Neigh | 0.31406 | 0.31406 | 0.31406 | 0.0 | 13.42 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 4.97 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.03 Other | | 0.2258 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 150 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 : 1745990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745990 -2588.0462 -2588.0462 1018.9531 -23.467825 -88.33017 3168.6572 -2588.0462 0 1746000 -2588.0471 -2588.0471 50.384469 -315.32567 19.784172 446.6949 -2588.0471 0 1746100 -2588.0473 -2588.0473 -119.51285 -172.95828 -60.042549 -125.53771 -2588.0473 0 1746200 -2588.0473 -2588.0473 -12.970459 -0.53781647 -14.832967 -23.540593 -2588.0473 0 1746300 -2588.0473 -2588.0473 1.4635677 2.4550819 0.85472603 1.0808951 -2588.0473 0 1746400 -2588.0473 -2588.0473 -0.0034983664 0.0067310765 -0.020636616 0.0034104404 -2588.0473 0 1746500 -2588.0473 -2588.0473 -1.6506136e-07 -3.6271833e-06 -2.4836743e-05 2.7968742e-05 -2588.0473 0 1746506 -2588.0473 -2588.0473 -1.7252753e-05 -1.1437191e-05 -1.4697411e-05 -2.5623657e-05 -2588.0473 0 Loop time of 1.97734 on 1 procs for 516 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 = -2588.04617657 -2588.04729437 -2588.04729437 Force two-norm initial, final = 2.22644 3.19572e-08 Force max component initial, final = 2.12739 1.72034e-08 Final line search alpha, max atom move = 1 1.72034e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 75.01 Neigh | 0.27477 | 0.27477 | 0.27477 | 0.0 | 13.90 Comm | 0.0737 | 0.0737 | 0.0737 | 0.0 | 3.73 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.03 Other | | 0.1449 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746506 -2588.1104 -2588.1104 -590.77906 87.021518 -91.5115 -1767.8472 -2588.1104 0 1746600 -2588.1107 -2588.1107 -1.5025242 -47.972852 3.0794305 40.385849 -2588.1107 0 1746700 -2588.1107 -2588.1107 4.3540146 -5.6061335 12.928842 5.7393349 -2588.1107 0 1746800 -2588.1107 -2588.1107 0.84880309 1.0281263 0.8806007 0.6376823 -2588.1107 0 1746900 -2588.1107 -2588.1107 -0.0029345239 -0.00076096646 -0.0048310906 -0.0032115146 -2588.1107 0 1747000 -2588.1107 -2588.1107 7.3683998e-05 1.3664066e-05 0.0001113694 9.6018529e-05 -2588.1107 0 1747070 -2588.1107 -2588.1107 9.0183178e-07 6.5064336e-07 8.5358791e-07 1.2012641e-06 -2588.1107 0 Loop time of 2.51574 on 1 procs for 564 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.11039401 -2588.11074485 -2588.11074485 Force two-norm initial, final = 1.24365 1.22141e-09 Force max component initial, final = 1.18696 8.06546e-10 Final line search alpha, max atom move = 1 8.06546e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9975 | 1.9975 | 1.9975 | 0.0 | 79.40 Neigh | 0.1897 | 0.1897 | 0.1897 | 0.0 | 7.54 Comm | 0.090881 | 0.090881 | 0.090881 | 0.0 | 3.61 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.03 Other | | 0.2369 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62628 ave 62628 max 62628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62628 Ave neighs/atom = 539.897 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747070 -2588.3452 -2588.3452 -1942.2688 595.59882 -76.121775 -6346.2834 -2588.3452 0 1747100 -2588.3495 -2588.3495 -110.29186 -101.57993 -36.449795 -192.84584 -2588.3495 0 1747200 -2588.35 -2588.35 20.090889 5.1210664 28.191032 26.960568 -2588.35 0 1747300 -2588.35 -2588.35 -1.8747656 0.99700955 -1.374347 -5.2469593 -2588.35 0 1747400 -2588.35 -2588.35 -1.6057778 -2.2269645 -3.8719849 1.2816161 -2588.35 0 1747500 -2588.35 -2588.35 0.046735001 -0.023546303 0.11917751 0.044573793 -2588.35 0 1747600 -2588.35 -2588.35 0.00020692828 -0.0001142985 -0.00033006836 0.0010651517 -2588.35 0 1747700 -2588.35 -2588.35 -3.801803e-05 -1.8346902e-05 -4.9154673e-05 -4.6552513e-05 -2588.35 0 1747765 -2588.35 -2588.35 8.7435978e-06 4.6768927e-05 -1.9820452e-05 -7.1768223e-07 -2588.35 0 Loop time of 3.25993 on 1 procs for 695 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 = -2588.34515478 -2588.34997321 -2588.34997321 Force two-norm initial, final = 4.48556 3.44076e-08 Force max component initial, final = 4.26088 3.13974e-08 Final line search alpha, max atom move = 1 3.13974e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4741 | 2.4741 | 2.4741 | 0.0 | 75.89 Neigh | 0.33408 | 0.33408 | 0.33408 | 0.0 | 10.25 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 3.18 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.03 Other | | 0.3469 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 129 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 : 1747765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747765 -2588.7572 -2588.7572 -3441.705 878.17074 -207.25402 -10996.032 -2588.7572 0 1747800 -2588.7708 -2588.7708 -1478.714 -1780.0233 -339.11444 -2317.0041 -2588.7708 0 1747900 -2588.7717 -2588.7717 -48.617401 175.95919 -254.19126 -67.620137 -2588.7717 0 1748000 -2588.7718 -2588.7718 1.4420271 1.0307723 0.85696061 2.4383486 -2588.7718 0 1748100 -2588.7718 -2588.7718 -0.031255607 -0.39522151 0.071806312 0.22964837 -2588.7718 0 1748140 -2588.7718 -2588.7718 -0.64374608 -0.83689317 -0.37264104 -0.72170403 -2588.7718 0 Loop time of 1.71294 on 1 procs for 375 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 = -2588.75718162 -2588.77179109 -2588.77179109 Force two-norm initial, final = 7.76054 0.00104349 Force max component initial, final = 7.38201 0.000561735 Final line search alpha, max atom move = 1 0.000561735 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 61.01 Neigh | 0.37185 | 0.37185 | 0.37185 | 0.0 | 21.71 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 6.67 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.03 Other | | 0.1812 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 134 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 : 1748140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748140 -2589.3522 -2589.3522 -4841.3991 1201.8979 -77.050418 -15649.045 -2589.3522 0 1748200 -2589.3812 -2589.3812 -126.89846 -182.3128 363.68017 -562.06275 -2589.3812 0 1748300 -2589.3819 -2589.3819 -9.215153 -14.537864 -24.427881 11.320286 -2589.3819 0 1748400 -2589.382 -2589.382 -18.888438 -24.817872 -10.941065 -20.906377 -2589.382 0 1748500 -2589.382 -2589.382 1.8827361 4.1859503 2.4831185 -1.0208604 -2589.382 0 1748600 -2589.382 -2589.382 -1.7974213 -4.0328732 1.1463436 -2.5057344 -2589.382 0 1748700 -2589.382 -2589.382 -0.18167061 -0.72216605 0.078079176 0.099075036 -2589.382 0 1748800 -2589.382 -2589.382 0.18859933 0.069535335 0.10208459 0.39417807 -2589.382 0 1748900 -2589.382 -2589.382 0.0070606614 0.0044890698 0.0066688111 0.010024103 -2589.382 0 1748982 -2589.382 -2589.382 -2.7429653e-05 6.6900304e-05 -3.4660985e-05 -0.00011452828 -2589.382 0 Loop time of 3.91073 on 1 procs for 842 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 = -2589.35215186 -2589.38196442 -2589.38196442 Force two-norm initial, final = 11.0341 9.41764e-08 Force max component initial, final = 10.504 7.68734e-08 Final line search alpha, max atom move = 1 7.68734e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0365 | 3.0365 | 3.0365 | 0.0 | 77.65 Neigh | 0.34591 | 0.34591 | 0.34591 | 0.0 | 8.85 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 4.20 Output | 0.0078599 | 0.0078599 | 0.0078599 | 0.0 | 0.20 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.03 Other | | 0.3551 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 173 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 : 1748982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748982 -2590.1378 -2590.1378 -6275.1367 1441.7109 -107.71133 -20159.41 -2590.1378 0 1749000 -2590.1808 -2590.1808 -295.08895 325.36204 -723.63807 -486.99081 -2590.1808 0 1749100 -2590.1882 -2590.1882 65.143917 138.54284 -160.46626 217.35517 -2590.1882 0 1749200 -2590.1883 -2590.1883 -85.697851 -171.86672 49.73284 -134.95967 -2590.1883 0 1749300 -2590.1883 -2590.1883 9.6646506 -24.020844 26.844116 26.17068 -2590.1883 0 1749400 -2590.1883 -2590.1883 1.4857194 0.097097841 1.4149753 2.9450852 -2590.1883 0 1749500 -2590.1883 -2590.1883 -0.1030114 1.4459235 -1.0398908 -0.71506691 -2590.1883 0 1749600 -2590.1883 -2590.1883 -0.33794262 -0.47472797 -0.138908 -0.40019189 -2590.1883 0 1749700 -2590.1883 -2590.1883 0.0015299652 0.0028855228 0.0045710397 -0.0028666667 -2590.1883 0 1749800 -2590.1883 -2590.1883 -0.0005989965 -0.000499572 -0.00070279865 -0.00059461885 -2590.1883 0 1749900 -2590.1883 -2590.1883 2.7058526e-05 -6.5114647e-05 0.00012459456 2.1695664e-05 -2590.1883 0 1750000 -2590.1883 -2590.1883 -5.6404507e-07 -1.6732966e-06 -6.1496667e-08 4.2658057e-08 -2590.1883 0 1750033 -2590.1883 -2590.1883 -2.6635885e-07 -3.5521666e-07 -2.8764851e-07 -1.5621137e-07 -2590.1883 0 Loop time of 3.65404 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 = -2590.13776541 -2590.18830806 -2590.18830806 Force two-norm initial, final = 14.2135 4.28961e-10 Force max component initial, final = 13.5282 2.38293e-10 Final line search alpha, max atom move = 1 2.38293e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8275 | 2.8275 | 2.8275 | 0.0 | 77.38 Neigh | 0.31249 | 0.31249 | 0.31249 | 0.0 | 8.55 Comm | 0.18455 | 0.18455 | 0.18455 | 0.0 | 5.05 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.03 Other | | 0.3281 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 188 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 : 1750033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750033 -2591.1258 -2591.1258 -7631.815 1656.891 15.332873 -24567.669 -2591.1258 0 1750100 -2591.2016 -2591.2016 -701.2109 -2201.6779 -94.426259 192.47142 -2591.2016 0 1750200 -2591.2026 -2591.2026 61.115929 91.228858 18.886995 73.231934 -2591.2026 0 1750300 -2591.2027 -2591.2027 -29.430526 -63.112059 -33.312289 8.1327703 -2591.2027 0 1750400 -2591.2027 -2591.2027 -0.6447701 3.7082125 -4.9160651 -0.72645768 -2591.2027 0 1750500 -2591.2027 -2591.2027 -0.75497124 -2.0389562 -0.83963683 0.61367933 -2591.2027 0 1750600 -2591.2027 -2591.2027 -0.30127555 0.00025796662 -0.83261156 -0.071473069 -2591.2027 0 1750700 -2591.2027 -2591.2027 -0.00058898352 0.0017160984 0.0040757785 -0.0075588274 -2591.2027 0 1750800 -2591.2027 -2591.2027 -1.6271561e-07 -1.7087319e-06 9.9537671e-07 2.2520833e-07 -2591.2027 0 Loop time of 2.94884 on 1 procs for 767 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 = -2591.12583802 -2591.20271802 -2591.20271802 Force two-norm initial, final = 17.3252 1.73282e-09 Force max component initial, final = 16.4814 1.14584e-09 Final line search alpha, max atom move = 1 1.14584e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0811 | 2.0811 | 2.0811 | 0.0 | 70.57 Neigh | 0.49504 | 0.49504 | 0.49504 | 0.0 | 16.79 Comm | 0.10781 | 0.10781 | 0.10781 | 0.0 | 3.66 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.03 Other | | 0.2639 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 233 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 : 1750800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750800 -2592.3285 -2592.3285 -9126.5367 1582.5084 -17.159357 -28944.959 -2592.3285 0 1750900 -2592.437 -2592.437 -196.03578 785.91307 -386.25713 -987.76328 -2592.437 0 1751000 -2592.4376 -2592.4376 11.599949 -1.4492077 14.57257 21.676483 -2592.4376 0 1751100 -2592.4376 -2592.4376 -2.530995 -2.3245231 -1.1815533 -4.0869084 -2592.4376 0 1751200 -2592.4376 -2592.4376 0.089300097 1.7072189 0.053891439 -1.49321 -2592.4376 0 1751300 -2592.4376 -2592.4376 -4.9666548 -3.5314741 -8.3598795 -3.0086109 -2592.4376 0 1751400 -2592.4376 -2592.4376 -0.67883023 0.29614697 -1.1418912 -1.1907464 -2592.4376 0 1751500 -2592.4376 -2592.4376 -0.86277455 -0.045438977 -1.5767166 -0.96616808 -2592.4376 0 1751600 -2592.4376 -2592.4376 0.00096361529 -0.0051912494 0.0085761263 -0.00049403097 -2592.4376 0 1751619 -2592.4376 -2592.4376 -0.00023439237 -0.00015755679 -0.00020502872 -0.0003405916 -2592.4376 0 Loop time of 3.05254 on 1 procs for 819 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 = -2592.32849555 -2592.43761962 -2592.43761962 Force two-norm initial, final = 20.4069 4.32555e-07 Force max component initial, final = 19.4106 2.28403e-07 Final line search alpha, max atom move = 1 2.28403e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1039 | 2.1039 | 2.1039 | 0.0 | 68.92 Neigh | 0.48825 | 0.48825 | 0.48825 | 0.0 | 15.99 Comm | 0.14042 | 0.14042 | 0.14042 | 0.0 | 4.60 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.03 Other | | 0.3188 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 188 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 : 1751619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751619 -2593.7563 -2593.7563 -10646.696 1242.7561 11.872629 -33194.718 -2593.7563 0 1751700 -2593.9008 -2593.9008 483.53531 283.60633 873.43466 293.56495 -2593.9008 0 1751800 -2593.9029 -2593.9029 -550.25384 -766.34744 191.01476 -1075.4289 -2593.9029 0 1751900 -2593.903 -2593.903 -41.363217 -56.55626 -25.023872 -42.509518 -2593.903 0 1752000 -2593.903 -2593.903 6.1033375 -9.2563783 -14.899912 42.466303 -2593.903 0 1752100 -2593.903 -2593.903 -2.4883969 -4.6631737 -5.2587994 2.4567824 -2593.903 0 1752147 -2593.903 -2593.903 0.21971241 -0.095655105 0.91682059 -0.16202824 -2593.903 0 Loop time of 2.17576 on 1 procs for 528 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 = -2593.75625163 -2593.90302246 -2593.90302246 Force two-norm initial, final = 23.3976 0.000630363 Force max component initial, final = 22.2506 0.000614273 Final line search alpha, max atom move = 1 0.000614273 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 63.28 Neigh | 0.52458 | 0.52458 | 0.52458 | 0.0 | 24.11 Comm | 0.064241 | 0.064241 | 0.064241 | 0.0 | 2.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.03 Other | | 0.2094 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 200 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 : 1752147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752147 -2595.4151 -2595.4151 -12184.423 680.61433 178.56159 -37412.444 -2595.4151 0 1752200 -2595.5972 -2595.5972 -614.3328 -2369.7734 -1888.8977 2415.6727 -2595.5972 0 1752300 -2595.6037 -2595.6037 -5.7800901 -276.84574 139.76814 119.73733 -2595.6037 0 1752400 -2595.6038 -2595.6038 -31.756972 4.0231809 -64.882633 -34.411465 -2595.6038 0 1752500 -2595.6038 -2595.6038 -27.285341 -93.11109 65.279992 -54.024926 -2595.6038 0 1752600 -2595.6038 -2595.6038 -2.5752168 3.2822583 -8.6263694 -2.3815394 -2595.6038 0 1752700 -2595.6038 -2595.6038 -0.19931574 -1.8360063 -0.76190912 1.9999682 -2595.6038 0 1752800 -2595.6038 -2595.6038 -1.5213667 -1.9718613 -1.1247666 -1.4674722 -2595.6038 0 1752900 -2595.6038 -2595.6038 0.27971516 -0.0026634985 0.37693983 0.46486914 -2595.6038 0 1753000 -2595.6038 -2595.6038 -0.004496938 0.053448999 0.030848671 -0.097788485 -2595.6038 0 1753100 -2595.6038 -2595.6038 6.5256827e-05 -0.00096407405 0.0016513738 -0.00049152927 -2595.6038 0 1753200 -2595.6038 -2595.6038 0.0017724681 0.0016085737 0.0020187409 0.0016900896 -2595.6038 0 1753210 -2595.6038 -2595.6038 0.0026166221 0.0020245368 0.0032928499 0.0025324795 -2595.6038 0 Loop time of 3.91815 on 1 procs for 1063 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 = -2595.41514418 -2595.60382274 -2595.60382274 Force two-norm initial, final = 26.3566 3.13017e-06 Force max component initial, final = 25.065 2.20497e-06 Final line search alpha, max atom move = 1 2.20497e-06 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9252 | 2.9252 | 2.9252 | 0.0 | 74.66 Neigh | 0.56715 | 0.56715 | 0.56715 | 0.0 | 14.47 Comm | 0.10895 | 0.10895 | 0.10895 | 0.0 | 2.78 Output | 0.014054 | 0.014054 | 0.014054 | 0.0 | 0.36 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.03 Other | | 0.3016 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 226 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 : 1753210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753210 -2597.3006 -2597.3006 -13410.345 -182.83866 416.97504 -40465.172 -2597.3006 0 1753300 -2597.5275 -2597.5275 -197.44961 -13.902055 -71.714459 -506.73231 -2597.5275 0 1753400 -2597.5293 -2597.5293 -180.70849 -19.604329 -237.3129 -285.20824 -2597.5293 0 1753500 -2597.5294 -2597.5294 3.6724599 23.676746 -17.070837 4.4114709 -2597.5294 0 1753600 -2597.5294 -2597.5294 -1.8392623 -3.9534628 -4.4350924 2.8707681 -2597.5294 0 1753700 -2597.5294 -2597.5294 -2.4414283 -3.0103745 -10.722609 6.4086986 -2597.5294 0 1753800 -2597.5294 -2597.5294 0.05968758 0.059361532 0.07179375 0.047907458 -2597.5294 0 1753900 -2597.5294 -2597.5294 0.031922856 -0.060883779 0.093366203 0.063286145 -2597.5294 0 1754000 -2597.5294 -2597.5294 -0.00025037238 0.0016214823 -0.0016068481 -0.00076575138 -2597.5294 0 1754100 -2597.5294 -2597.5294 2.0790163e-05 3.0619759e-05 5.0024761e-06 2.6748253e-05 -2597.5294 0 1754167 -2597.5294 -2597.5294 -1.3991484e-06 -7.4069856e-07 -9.1456215e-07 -2.5421845e-06 -2597.5294 0 Loop time of 3.55539 on 1 procs for 957 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 = -2597.30058873 -2597.52939588 -2597.52939588 Force two-norm initial, final = 28.5486 2.00207e-09 Force max component initial, final = 27.0948 1.70227e-09 Final line search alpha, max atom move = 1 1.70227e-09 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4496 | 2.4496 | 2.4496 | 0.0 | 68.90 Neigh | 0.52519 | 0.52519 | 0.52519 | 0.0 | 14.77 Comm | 0.21581 | 0.21581 | 0.21581 | 0.0 | 6.07 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.03 Other | | 0.3635 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 207 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 : 1754167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754167 -2599.3794 -2599.3794 -14442.082 -1408.5981 823.5837 -42741.232 -2599.3794 0 1754200 -2599.6187 -2599.6187 1755.2116 -7605.9671 7595.5173 5276.0845 -2599.6187 0 1754300 -2599.6405 -2599.6405 189.79629 -277.01013 639.93916 206.45985 -2599.6405 0 1754400 -2599.6411 -2599.6411 23.185326 226.52208 13.240733 -170.20683 -2599.6411 0 1754500 -2599.6411 -2599.6411 -207.33634 -111.42577 -299.21905 -211.3642 -2599.6411 0 1754600 -2599.6411 -2599.6411 0.88876622 1.1597617 0.42319561 1.0833413 -2599.6411 0 1754700 -2599.6411 -2599.6411 0.25023687 0.35513476 0.19383486 0.20174099 -2599.6411 0 1754800 -2599.6411 -2599.6411 0.029162138 0.021020548 0.042038879 0.024426986 -2599.6411 0 1754814 -2599.6411 -2599.6411 0.018145786 0.01309339 0.0093865203 0.031957447 -2599.6411 0 Loop time of 2.61851 on 1 procs for 647 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 = -2599.37942278 -2599.64108056 -2599.64108056 Force two-norm initial, final = 30.2038 2.46478e-05 Force max component initial, final = 28.6013 2.13863e-05 Final line search alpha, max atom move = 1 2.13863e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9788 | 1.9788 | 1.9788 | 0.0 | 75.57 Neigh | 0.35973 | 0.35973 | 0.35973 | 0.0 | 13.74 Comm | 0.09267 | 0.09267 | 0.09267 | 0.0 | 3.54 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.03 Other | | 0.1864 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 187 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 : 1754814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754814 -2601.5766 -2601.5766 -14806.015 -2976.2752 1779.5499 -43221.32 -2601.5766 0 1754900 -2601.8431 -2601.8431 351.65941 304.9738 398.45952 351.54491 -2601.8431 0 1755000 -2601.8513 -2601.8513 26.683556 14.158062 96.982694 -31.090088 -2601.8513 0 1755100 -2601.8514 -2601.8514 30.095392 34.387334 24.799011 31.09983 -2601.8514 0 1755200 -2601.8514 -2601.8514 -0.55721975 0.65013315 -4.8622026 2.5404102 -2601.8514 0 1755300 -2601.8514 -2601.8514 -2.5624657 4.3181066 -5.2815895 -6.7239143 -2601.8514 0 1755400 -2601.8514 -2601.8514 -0.030310201 0.1154999 -0.11107287 -0.095357633 -2601.8514 0 1755411 -2601.8514 -2601.8514 0.11771201 0.2745165 0.20939954 -0.13078003 -2601.8514 0 Loop time of 3.01826 on 1 procs for 597 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 = -2601.57658797 -2601.85141562 -2601.85141562 Force two-norm initial, final = 30.6502 0.000252045 Force max component initial, final = 28.9041 0.000183444 Final line search alpha, max atom move = 1 0.000183444 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9538 | 1.9538 | 1.9538 | 0.0 | 64.73 Neigh | 0.71415 | 0.71415 | 0.71415 | 0.0 | 23.66 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 3.68 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.02 Other | | 0.2382 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 229 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 : 1755411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755411 -2603.7541 -2603.7541 -14365.943 -5039.9202 3026.0014 -41083.911 -2603.7541 0 1755500 -2604.0046 -2604.0046 -507.63628 -2718.2361 -1129.0473 2324.3745 -2604.0046 0 1755600 -2604.0065 -2604.0065 80.392824 154.32031 -90.468772 177.32693 -2604.0065 0 1755700 -2604.0065 -2604.0065 4.4499179 3.6102212 6.3290513 3.4104812 -2604.0065 0 1755800 -2604.0065 -2604.0065 -19.868016 -81.48547 -7.9710978 29.852521 -2604.0065 0 1755900 -2604.0065 -2604.0065 0.25699729 0.80894476 3.1934127 -3.2313656 -2604.0065 0 1755952 -2604.0065 -2604.0065 0.25870881 1.2731494 -0.17163038 -0.32539257 -2604.0065 0 Loop time of 2.81035 on 1 procs for 541 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 = -2603.75406474 -2604.00654998 -2604.00654998 Force two-norm initial, final = 29.354 0.000958207 Force max component initial, final = 27.4573 0.000850305 Final line search alpha, max atom move = 1 0.000850305 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 49.78 Neigh | 0.86926 | 0.86926 | 0.86926 | 0.0 | 30.93 Comm | 0.19284 | 0.19284 | 0.19284 | 0.0 | 6.86 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.02 Other | | 0.3485 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 218 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 : 1755952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755952 -2605.6927 -2605.6927 -12904.378 -7444.7469 4552.6874 -35821.073 -2605.6927 0 1756000 -2605.8732 -2605.8732 713.01018 70.983347 2158.7993 -90.752125 -2605.8732 0 1756100 -2605.8814 -2605.8814 -8.0515006 58.630658 -401.7399 318.95474 -2605.8814 0 1756200 -2605.8816 -2605.8816 30.32201 -145.20784 -88.734476 324.90834 -2605.8816 0 1756300 -2605.8816 -2605.8816 3.3587533 13.774636 -8.0375848 4.3392089 -2605.8816 0 1756400 -2605.8817 -2605.8817 3.0016802 4.7735612 6.5013148 -2.2698355 -2605.8817 0 1756500 -2605.8817 -2605.8817 -1.7924781 -7.4065343 -1.9874873 4.0165872 -2605.8817 0 1756600 -2605.8817 -2605.8817 2.7459916 1.6576779 2.6775408 3.9027562 -2605.8817 0 1756700 -2605.8817 -2605.8817 -0.11073839 -0.18826558 -0.39059639 0.24664679 -2605.8817 0 1756800 -2605.8817 -2605.8817 0.047651591 0.058728382 0.091358072 -0.007131681 -2605.8817 0 1756877 -2605.8817 -2605.8817 -0.034282968 -0.11084769 -0.053296449 0.061295234 -2605.8817 0 Loop time of 4.16287 on 1 procs for 925 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 = -2605.69270583 -2605.88165319 -2605.88165319 Force two-norm initial, final = 26.0189 9.67989e-05 Force max component initial, final = 23.9261 7.40018e-05 Final line search alpha, max atom move = 1 7.40018e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9285 | 2.9285 | 2.9285 | 0.0 | 70.35 Neigh | 0.65295 | 0.65295 | 0.65295 | 0.0 | 15.69 Comm | 0.13975 | 0.13975 | 0.13975 | 0.0 | 3.36 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.017334 | 0.017334 | 0.017334 | 0.0 | 0.42 Other | | 0.424 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 249 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 : 1756877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756877 -2607.1305 -2607.1305 -9711.7612 -10170.818 6859.0315 -25823.497 -2607.1305 0 1756900 -2607.2167 -2607.2167 -2138.707 -6099.6001 -1534.2644 1217.7435 -2607.2167 0 1757000 -2607.2276 -2607.2276 -245.19907 -57.096475 -433.62426 -244.87647 -2607.2276 0 1757100 -2607.2278 -2607.2278 -22.03598 -47.299733 24.37806 -43.186268 -2607.2278 0 1757200 -2607.2278 -2607.2278 -10.332266 13.965076 -55.696589 10.734716 -2607.2278 0 1757300 -2607.2278 -2607.2278 -1.5300187 29.106846 -32.605194 -1.0917078 -2607.2278 0 1757400 -2607.2278 -2607.2278 0.16403131 1.2376621 -0.094734174 -0.65083404 -2607.2278 0 1757500 -2607.2278 -2607.2278 0.14172946 -0.53661791 -0.22311289 1.1849192 -2607.2278 0 1757600 -2607.2278 -2607.2278 -0.5310568 0.10490379 -0.67683941 -1.0212348 -2607.2278 0 1757664 -2607.2278 -2607.2278 -0.00077165768 0.0013622098 -0.0018492701 -0.0018279128 -2607.2278 0 Loop time of 3.42675 on 1 procs for 787 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 = -2607.13048098 -2607.22781365 -2607.22781365 Force two-norm initial, final = 20.0492 4.12582e-06 Force max component initial, final = 17.24 1.23392e-06 Final line search alpha, max atom move = 1 1.23392e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4399 | 2.4399 | 2.4399 | 0.0 | 71.20 Neigh | 0.50738 | 0.50738 | 0.50738 | 0.0 | 14.81 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 3.22 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.03 Other | | 0.3681 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 216 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 : 1757664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757664 -2607.8538 -2607.8538 -4602.0378 -10713.857 9303.9605 -12396.217 -2607.8538 0 1757700 -2607.8765 -2607.8765 100.11279 2.174286 249.81534 48.348737 -2607.8765 0 1757800 -2607.8775 -2607.8775 -81.375903 -165.63904 -92.287985 13.799315 -2607.8775 0 1757900 -2607.8775 -2607.8775 0.065062833 -10.92198 18.707832 -7.5906633 -2607.8775 0 1758000 -2607.8775 -2607.8775 -17.141967 -6.1145694 -35.126164 -10.185168 -2607.8775 0 1758100 -2607.8775 -2607.8775 1.6395027 1.2027662 4.076367 -0.36062493 -2607.8775 0 1758200 -2607.8775 -2607.8775 -0.0059041139 0.0023252179 -0.014056342 -0.0059812172 -2607.8775 0 1758300 -2607.8775 -2607.8775 -0.0070366073 -0.0063168295 -0.0052483696 -0.0095446229 -2607.8775 0 1758335 -2607.8775 -2607.8775 0.00013915627 0.00088868089 0.0006546626 -0.0011258747 -2607.8775 0 Loop time of 3.17707 on 1 procs for 671 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.85382778 -2607.87753146 -2607.87753146 Force two-norm initial, final = 12.9333 1.08688e-06 Force max component initial, final = 8.27303 7.51431e-07 Final line search alpha, max atom move = 1 7.51431e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2378 | 2.2378 | 2.2378 | 0.0 | 70.43 Neigh | 0.49646 | 0.49646 | 0.49646 | 0.0 | 15.63 Comm | 0.099937 | 0.099937 | 0.099937 | 0.0 | 3.15 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.342 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 188 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 : 1758335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758335 -2607.838 -2607.838 287.58842 -10922.861 10995.799 789.82749 -2607.838 0 1758400 -2607.84 -2607.84 -21.806357 -28.01603 -50.044696 12.641655 -2607.84 0 1758500 -2607.84 -2607.84 0.92309615 0.76058588 2.2097784 -0.20107587 -2607.84 0 1758600 -2607.84 -2607.84 -0.04497242 -0.10085202 -0.135152 0.10108677 -2607.84 0 1758700 -2607.84 -2607.84 -0.01502014 -0.025670537 0.002226481 -0.021616364 -2607.84 0 1758800 -2607.84 -2607.84 7.7186863e-07 1.0013724e-05 -3.9707722e-06 -3.7273455e-06 -2607.84 0 Loop time of 1.83905 on 1 procs for 465 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 = -2607.83796658 -2607.84003022 -2607.84003022 Force two-norm initial, final = 10.3574 7.77386e-09 Force max component initial, final = 7.33731 6.68387e-09 Final line search alpha, max atom move = 1 6.68387e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3499 | 1.3499 | 1.3499 | 0.0 | 73.40 Neigh | 0.21454 | 0.21454 | 0.21454 | 0.0 | 11.67 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 4.22 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.00 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.03 Other | | 0.1963 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758800 -2607.9568 -2607.9568 -855.25969 -152.44406 -116.61053 -2296.7245 -2607.9568 0 1758900 -2607.9575 -2607.9575 187.05587 199.92617 156.16063 205.08081 -2607.9575 0 1759000 -2607.9575 -2607.9575 -1.3056819 -1.1663861 -0.89514416 -1.8555155 -2607.9575 0 1759100 -2607.9575 -2607.9575 -0.50043462 -1.5975078 1.2632 -1.1669961 -2607.9575 0 1759200 -2607.9575 -2607.9575 0.4659222 0.4743583 0.29353482 0.62987348 -2607.9575 0 1759234 -2607.9575 -2607.9575 0.0030569792 -0.0056931026 -0.02436009 0.03922413 -2607.9575 0 Loop time of 1.69415 on 1 procs for 434 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 = -2607.95678701 -2607.95752847 -2607.95752847 Force two-norm initial, final = 1.63773 6.96018e-05 Force max component initial, final = 1.53258 2.61741e-05 Final line search alpha, max atom move = 1 2.61741e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2498 | 1.2498 | 1.2498 | 0.0 | 73.77 Neigh | 0.20851 | 0.20851 | 0.20851 | 0.0 | 12.31 Comm | 0.0533 | 0.0533 | 0.0533 | 0.0 | 3.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.03 Other | | 0.182 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759234 -2607.4128 -2607.4128 4017.5527 -10280.045 11734.251 10598.452 -2607.4128 0 1759300 -2607.4292 -2607.4292 354.51199 862.28728 -92.60757 293.85624 -2607.4292 0 1759400 -2607.4296 -2607.4296 -33.126866 -7.804986 -47.191001 -44.384611 -2607.4296 0 1759500 -2607.4296 -2607.4296 -0.50439748 9.0177341 -3.1137703 -7.4171562 -2607.4296 0 1759600 -2607.4296 -2607.4296 -4.7851994 -5.5679174 -6.8301562 -1.9575247 -2607.4296 0 1759700 -2607.4296 -2607.4296 -0.70369848 -1.6481963 0.26072697 -0.72362611 -2607.4296 0 1759800 -2607.4296 -2607.4296 0.015548362 0.10567959 -0.11715157 0.058117067 -2607.4296 0 1759900 -2607.4296 -2607.4296 -0.0086771924 -0.043168664 0.019866157 -0.0027290699 -2607.4296 0 1760000 -2607.4296 -2607.4296 7.3739136e-07 1.6728135e-06 -5.2316316e-05 5.2855677e-05 -2607.4296 0 1760100 -2607.4296 -2607.4296 -4.1103442e-07 -1.0423978e-06 3.58163e-08 -2.2652181e-07 -2607.4296 0 1760106 -2607.4296 -2607.4296 2.0428322e-08 2.7651703e-08 -2.5915788e-08 5.9549051e-08 -2607.4296 0 Loop time of 3.37088 on 1 procs for 872 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 = -2607.41280305 -2607.42960432 -2607.42960432 Force two-norm initial, final = 12.8506 1.15464e-10 Force max component initial, final = 7.82992 3.97337e-11 Final line search alpha, max atom move = 1 3.97337e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6131 | 2.6131 | 2.6131 | 0.0 | 77.52 Neigh | 0.34859 | 0.34859 | 0.34859 | 0.0 | 10.34 Comm | 0.14476 | 0.14476 | 0.14476 | 0.0 | 4.29 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.2632 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 129 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 : 1760106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760106 -2606.5799 -2606.5799 6563.6769 -8446.9156 11268.056 16869.891 -2606.5799 0 1760200 -2606.6171 -2606.6171 -506.08651 -604.84115 -330.42361 -582.99476 -2606.6171 0 1760300 -2606.6174 -2606.6174 34.283609 37.005607 49.217918 16.627302 -2606.6174 0 1760400 -2606.6174 -2606.6174 -15.458277 -24.584288 17.17755 -38.968093 -2606.6174 0 1760500 -2606.6174 -2606.6174 -3.1349736 -14.322695 -1.8286613 6.7464358 -2606.6174 0 1760600 -2606.6174 -2606.6174 -0.6579298 -1.2820997 0.23687317 -0.92856284 -2606.6174 0 1760623 -2606.6174 -2606.6174 -0.23117945 0.055537571 -0.49414456 -0.25493135 -2606.6174 0 Loop time of 2.08429 on 1 procs for 517 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 = -2606.57993368 -2606.61740383 -2606.61740383 Force two-norm initial, final = 15.2189 0.000396893 Force max component initial, final = 11.2582 0.000329781 Final line search alpha, max atom move = 1 0.000329781 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 67.72 Neigh | 0.31629 | 0.31629 | 0.31629 | 0.0 | 15.17 Comm | 0.14422 | 0.14422 | 0.14422 | 0.0 | 6.92 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.03 Other | | 0.2116 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 182 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 : 1760623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760623 -2605.6834 -2605.6834 7577.7161 -6880.9118 10230.896 19383.164 -2605.6834 0 1760700 -2605.7285 -2605.7285 -282.03884 -554.86956 449.0936 -740.34056 -2605.7285 0 1760800 -2605.729 -2605.729 59.343415 -3.0744263 128.38511 52.719563 -2605.729 0 1760900 -2605.7291 -2605.7291 8.55483 9.2774305 8.5166418 7.8704176 -2605.7291 0 1761000 -2605.7291 -2605.7291 -3.1379034 -2.7911361 -4.4973095 -2.1252644 -2605.7291 0 1761100 -2605.7291 -2605.7291 0.27579055 0.68315257 1.6277654 -1.4835464 -2605.7291 0 1761163 -2605.7291 -2605.7291 0.44484053 2.0541053 -1.3944836 0.67489994 -2605.7291 0 Loop time of 2.37461 on 1 procs for 540 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 = -2605.68338565 -2605.72905264 -2605.72905264 Force two-norm initial, final = 15.9816 0.001869 Force max component initial, final = 12.938 0.00137164 Final line search alpha, max atom move = 1 0.00137164 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5641 | 1.5641 | 1.5641 | 0.0 | 65.87 Neigh | 0.42206 | 0.42206 | 0.42206 | 0.0 | 17.77 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 5.22 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.03 Other | | 0.2637 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 171 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 : 1761163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761163 -2604.866 -2604.866 6670.0203 -5611.8217 8313.8261 17308.056 -2604.866 0 1761200 -2604.9021 -2604.9021 -2326.9806 -1434.4622 -3497.8395 -2048.64 -2604.9021 0 1761300 -2604.9043 -2604.9043 7.7577511 3.7463834 63.957262 -44.430392 -2604.9043 0 1761400 -2604.9044 -2604.9044 -5.7375476 -4.7440944 -14.011033 1.5424848 -2604.9044 0 1761500 -2604.9044 -2604.9044 -16.883011 3.4088386 -51.170629 -2.8872427 -2604.9044 0 1761600 -2604.9044 -2604.9044 -26.065108 -16.181625 -49.94923 -12.064471 -2604.9044 0 1761700 -2604.9044 -2604.9044 -0.0029673838 0.0083028962 0.011745379 -0.028950427 -2604.9044 0 1761746 -2604.9044 -2604.9044 -0.0018418247 0.0012411588 -0.0013281154 -0.0054385175 -2604.9044 0 Loop time of 2.38932 on 1 procs for 583 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.86595688 -2604.90435736 -2604.90435736 Force two-norm initial, final = 13.9913 7.98156e-06 Force max component initial, final = 11.5557 3.63086e-06 Final line search alpha, max atom move = 1 3.63086e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6058 | 1.6058 | 1.6058 | 0.0 | 67.21 Neigh | 0.44883 | 0.44883 | 0.44883 | 0.0 | 18.78 Comm | 0.089482 | 0.089482 | 0.089482 | 0.0 | 3.75 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.03 Other | | 0.2443 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 170 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 : 1761746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761746 -2604.2023 -2604.2023 5559.2807 -4088.9395 6349.7922 14416.989 -2604.2023 0 1761800 -2604.2274 -2604.2274 -780.32157 -641.3378 -1772.9262 73.29926 -2604.2274 0 1761900 -2604.2283 -2604.2283 -57.990156 -13.894908 -12.781017 -147.29454 -2604.2283 0 1762000 -2604.2283 -2604.2283 -10.008132 -31.904526 38.870598 -36.990469 -2604.2283 0 1762100 -2604.2283 -2604.2283 -2.2993003 -4.1865035 0.2712145 -2.9826118 -2604.2283 0 1762200 -2604.2283 -2604.2283 1.2625771 1.3916246 1.6459875 0.75011933 -2604.2283 0 1762300 -2604.2283 -2604.2283 0.20287352 0.069906822 0.31333918 0.22537455 -2604.2283 0 1762400 -2604.2283 -2604.2283 0.12149114 0.1932003 0.090200769 0.081072364 -2604.2283 0 1762500 -2604.2283 -2604.2283 0.032662718 0.02882758 0.031772933 0.037387642 -2604.2283 0 1762600 -2604.2283 -2604.2283 1.8292959e-05 3.4315303e-05 1.4043278e-05 6.5202948e-06 -2604.2283 0 1762700 -2604.2283 -2604.2283 -5.0537417e-09 -1.3217879e-07 5.1752855e-09 1.1184228e-07 -2604.2283 0 1762731 -2604.2283 -2604.2283 -5.003762e-08 -5.8963887e-08 -8.7823809e-08 -3.3251632e-09 -2604.2283 0 Loop time of 3.76342 on 1 procs for 985 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 = -2604.20225537 -2604.22833908 -2604.22833908 Force two-norm initial, final = 11.3905 7.50535e-11 Force max component initial, final = 9.62752 5.86559e-11 Final line search alpha, max atom move = 1 5.86559e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6957 | 2.6957 | 2.6957 | 0.0 | 71.63 Neigh | 0.4279 | 0.4279 | 0.4279 | 0.0 | 11.37 Comm | 0.18924 | 0.18924 | 0.18924 | 0.0 | 5.03 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.03 Other | | 0.4492 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 220 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 : 1762731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762731 -2603.7352 -2603.7352 3864.3397 -2622.2575 4115.9754 10099.301 -2603.7352 0 1762800 -2603.748 -2603.748 132.92213 195.89122 100.81162 102.06356 -2603.748 0 1762900 -2603.7482 -2603.7482 1.0401699 -8.421336 12.682042 -1.1401961 -2603.7482 0 1763000 -2603.7482 -2603.7482 11.970974 13.63803 29.71956 -7.4446674 -2603.7482 0 1763100 -2603.7482 -2603.7482 0.063955308 1.0651894 0.28960976 -1.1629332 -2603.7482 0 1763200 -2603.7482 -2603.7482 1.516265 0.28599358 1.9354347 2.3273668 -2603.7482 0 1763300 -2603.7482 -2603.7482 1.2566919 0.69820454 1.2678423 1.8040288 -2603.7482 0 1763313 -2603.7482 -2603.7482 -0.39800453 -0.23257898 -0.74853383 -0.21290076 -2603.7482 0 Loop time of 2.51647 on 1 procs for 582 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 = -2603.73517434 -2603.74824963 -2603.74824963 Force two-norm initial, final = 7.86728 0.000830384 Force max component initial, final = 6.74544 0.000500008 Final line search alpha, max atom move = 1 0.000500008 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7302 | 1.7302 | 1.7302 | 0.0 | 68.75 Neigh | 0.44307 | 0.44307 | 0.44307 | 0.0 | 17.61 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 4.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.03 Other | | 0.2332 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 158 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 : 1763313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763313 -2603.4865 -2603.4865 2042.0034 -1411.068 2139.1417 5397.9364 -2603.4865 0 1763400 -2603.4903 -2603.4903 -293.56663 36.617797 -585.43274 -331.88494 -2603.4903 0 1763500 -2603.4903 -2603.4903 -1.1031493 -0.50967371 -2.1267355 -0.67303881 -2603.4903 0 1763600 -2603.4903 -2603.4903 2.8031606 0.80891202 5.5635665 2.0370032 -2603.4903 0 1763700 -2603.4903 -2603.4903 1.2204335 -0.71124044 1.7895409 2.5830001 -2603.4903 0 1763800 -2603.4903 -2603.4903 0.29627247 -0.10768488 0.54170652 0.45479576 -2603.4903 0 1763855 -2603.4903 -2603.4903 -0.19415281 -0.052567276 -0.22306869 -0.30682245 -2603.4903 0 Loop time of 2.55001 on 1 procs for 542 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.48650565 -2603.49031988 -2603.49031988 Force two-norm initial, final = 4.19489 0.000268849 Force max component initial, final = 3.60581 0.000204955 Final line search alpha, max atom move = 1 0.000204955 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8218 | 1.8218 | 1.8218 | 0.0 | 71.44 Neigh | 0.32507 | 0.32507 | 0.32507 | 0.0 | 12.75 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 5.69 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.02 Other | | 0.2573 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 106 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 : 1763855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763855 -2603.464 -2603.464 103.86231 -397.56955 181.33786 527.81862 -2603.464 0 1763900 -2603.464 -2603.464 3.7431917 4.3648207 4.1836462 2.6811081 -2603.464 0 1764000 -2603.4641 -2603.4641 0.14483755 0.059334499 -0.25972226 0.6349004 -2603.4641 0 1764100 -2603.4641 -2603.4641 0.17332253 0.03462338 0.13021665 0.35512755 -2603.4641 0 1764200 -2603.4641 -2603.4641 -0.018184945 -0.026313644 -0.019041091 -0.0092000991 -2603.4641 0 1764207 -2603.4641 -2603.4641 0.00012477168 -0.00013878744 -0.00044472194 0.00095782442 -2603.4641 0 Loop time of 1.34655 on 1 procs for 352 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 = -2603.46400411 -2603.46405044 -2603.46405044 Force two-norm initial, final = 0.480807 1.62547e-06 Force max component initial, final = 0.352607 6.39867e-07 Final line search alpha, max atom move = 1 6.39867e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93964 | 0.93964 | 0.93964 | 0.0 | 69.78 Neigh | 0.21082 | 0.21082 | 0.21082 | 0.0 | 15.66 Comm | 0.055115 | 0.055115 | 0.055115 | 0.0 | 4.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.03 Other | | 0.1404 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764207 -2603.6673 -2603.6673 -1547.7192 1057.867 -1596.5704 -4104.4544 -2603.6673 0 1764300 -2603.6696 -2603.6696 -135.18705 -154.17283 -38.049965 -213.33834 -2603.6696 0 1764400 -2603.6696 -2603.6696 0.11711239 -13.976314 16.823422 -2.4957707 -2603.6696 0 1764500 -2603.6696 -2603.6696 5.2803263 5.9906515 2.0417526 7.8085748 -2603.6696 0 1764600 -2603.6696 -2603.6696 0.068394469 -1.0422265 2.4667224 -1.2193126 -2603.6696 0 1764700 -2603.6696 -2603.6696 -0.09089465 0.29342508 -0.069216244 -0.49689278 -2603.6696 0 1764800 -2603.6696 -2603.6696 -0.00094964567 -0.003673451 0.0010251352 -0.00020062127 -2603.6696 0 1764867 -2603.6696 -2603.6696 0.00093940919 0.0037537174 0.0012281459 -0.0021636358 -2603.6696 0 Loop time of 2.19993 on 1 procs for 660 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 = -2603.66734991 -2603.66957819 -2603.66957819 Force two-norm initial, final = 3.17607 5.49938e-06 Force max component initial, final = 2.74197 2.50749e-06 Final line search alpha, max atom move = 1 2.50749e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5622 | 1.5622 | 1.5622 | 0.0 | 71.01 Neigh | 0.27769 | 0.27769 | 0.27769 | 0.0 | 12.62 Comm | 0.13721 | 0.13721 | 0.13721 | 0.0 | 6.24 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.03 Other | | 0.2219 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 128 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 : 1764867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764867 -2604.0906 -2604.0906 -3347.8034 2230.4852 -3492.849 -8781.0465 -2604.0906 0 1764900 -2604.0997 -2604.0997 329.87725 -1055.3775 1262.8303 782.17892 -2604.0997 0 1765000 -2604.1006 -2604.1006 -17.256411 0.72224779 -45.006058 -7.4854222 -2604.1006 0 1765100 -2604.1006 -2604.1006 -9.6723039 -7.0659258 11.992784 -33.94377 -2604.1006 0 1765200 -2604.1006 -2604.1006 -2.0495761 -7.8239873 2.5216866 -0.84642767 -2604.1006 0 1765300 -2604.1006 -2604.1006 4.9855416 5.9224761 7.4670572 1.5670914 -2604.1006 0 1765365 -2604.1006 -2604.1006 0.10904599 -0.32530845 0.13690572 0.5155407 -2604.1006 0 Loop time of 2.19551 on 1 procs for 498 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 = -2604.09060452 -2604.10064167 -2604.10064167 Force two-norm initial, final = 6.79412 0.000790863 Force max component initial, final = 5.86584 0.000344393 Final line search alpha, max atom move = 1 0.000344393 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5723 | 1.5723 | 1.5723 | 0.0 | 71.62 Neigh | 0.42827 | 0.42827 | 0.42827 | 0.0 | 19.51 Comm | 0.070115 | 0.070115 | 0.070115 | 0.0 | 3.19 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.03 Other | | 0.1241 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 130 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 : 1765365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765365 -2604.7168 -2604.7168 -4635.713 3651.4605 -5175.0966 -12383.503 -2604.7168 0 1765400 -2604.7366 -2604.7366 -121.48584 -126.43448 -243.31538 5.2923256 -2604.7366 0 1765500 -2604.738 -2604.738 -88.002337 -104.86685 -126.28824 -32.851922 -2604.738 0 1765600 -2604.738 -2604.738 2.6212395 -2.8806744 8.5798337 2.1645593 -2604.738 0 1765700 -2604.738 -2604.738 1.7025189 2.3001145 2.1960471 0.61139518 -2604.738 0 1765800 -2604.738 -2604.738 0.46970078 0.88572071 0.11701027 0.40637137 -2604.738 0 1765900 -2604.738 -2604.738 -0.16568576 0.26749884 0.31680584 -1.081362 -2604.738 0 1766000 -2604.738 -2604.738 -0.033035644 -0.13073238 0.16762777 -0.13600232 -2604.738 0 1766005 -2604.738 -2604.738 0.22751982 0.41377444 0.18140968 0.087375335 -2604.738 0 Loop time of 2.4817 on 1 procs for 640 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.71675672 -2604.73801163 -2604.73801163 Force two-norm initial, final = 9.74694 0.000321166 Force max component initial, final = 8.27135 0.00027631 Final line search alpha, max atom move = 1 0.00027631 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8129 | 1.8129 | 1.8129 | 0.0 | 73.05 Neigh | 0.35684 | 0.35684 | 0.35684 | 0.0 | 14.38 Comm | 0.094004 | 0.094004 | 0.094004 | 0.0 | 3.79 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.03 Other | | 0.2171 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 172 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 : 1766005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766005 -2605.5054 -2605.5054 -5827.6181 4809.98 -6897.9506 -15394.884 -2605.5054 0 1766100 -2605.5384 -2605.5384 -455.33559 -125.18077 -530.89826 -709.92773 -2605.5384 0 1766200 -2605.5389 -2605.5389 -1.2838752 31.075716 44.195734 -79.123075 -2605.5389 0 1766300 -2605.5389 -2605.5389 -6.4706358 -0.15415398 -23.468503 4.2107499 -2605.5389 0 1766400 -2605.5389 -2605.5389 6.5108867 13.110345 -1.2173306 7.6396454 -2605.5389 0 1766500 -2605.5389 -2605.5389 1.4174954 0.93508608 2.3405719 0.97682825 -2605.5389 0 1766600 -2605.5389 -2605.5389 0.013110264 0.4473414 0.16657864 -0.57458925 -2605.5389 0 1766700 -2605.5389 -2605.5389 0.011222145 0.016148674 -0.072262617 0.089780378 -2605.5389 0 1766743 -2605.5389 -2605.5389 -0.014245313 -0.016433988 -0.0081965794 -0.018105371 -2605.5389 0 Loop time of 3.37854 on 1 procs for 738 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.50540391 -2605.53886748 -2605.53886748 Force two-norm initial, final = 12.2785 1.75319e-05 Force max component initial, final = 10.2811 1.20917e-05 Final line search alpha, max atom move = 1 1.20917e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5758 | 2.5758 | 2.5758 | 0.0 | 76.24 Neigh | 0.36202 | 0.36202 | 0.36202 | 0.0 | 10.72 Comm | 0.1241 | 0.1241 | 0.1241 | 0.0 | 3.67 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.02 Other | | 0.3156 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 155 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 : 1766743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766743 -2606.3874 -2606.3874 -6653.092 6083.7997 -8535.9906 -17507.085 -2606.3874 0 1766800 -2606.428 -2606.428 543.60212 942.22284 -353.93025 1042.5138 -2606.428 0 1766900 -2606.4293 -2606.4293 -13.871666 -39.434219 -40.277523 38.096743 -2606.4293 0 1767000 -2606.4293 -2606.4293 -0.49412739 -26.494954 9.2867929 15.725779 -2606.4293 0 1767100 -2606.4293 -2606.4293 -1.9933204 3.21606 -5.8740715 -3.3219497 -2606.4293 0 1767200 -2606.4293 -2606.4293 0.17742071 1.1718023 -0.28673161 -0.35280853 -2606.4293 0 1767300 -2606.4293 -2606.4293 0.031444 0.055374245 -0.004104709 0.043062465 -2606.4293 0 1767400 -2606.4293 -2606.4293 0.016470068 0.0043861131 0.014163625 0.030860465 -2606.4293 0 1767489 -2606.4293 -2606.4293 -0.00372881 -0.0043689135 -0.0019108792 -0.0049066372 -2606.4293 0 Loop time of 3.01685 on 1 procs for 746 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 = -2606.38738156 -2606.42933978 -2606.42933978 Force two-norm initial, final = 14.22 4.59982e-06 Force max component initial, final = 11.6893 3.27628e-06 Final line search alpha, max atom move = 1 3.27628e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3309 | 2.3309 | 2.3309 | 0.0 | 77.26 Neigh | 0.30918 | 0.30918 | 0.30918 | 0.0 | 10.25 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 3.68 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.03 Other | | 0.2648 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 Neighbor list builds = 151 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 : 1767489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767489 -2607.2458 -2607.2458 -6165.2995 7596.7909 -9967.3448 -16125.345 -2607.2458 0 1767500 -2607.2767 -2607.2767 4941.0552 4097.8809 2985.5512 7739.7337 -2607.2767 0 1767600 -2607.2837 -2607.2837 -2340.6945 -2152.0986 -3275.5848 -1594.4 -2607.2837 0 1767700 -2607.2841 -2607.2841 35.231972 13.92913 51.565812 40.200973 -2607.2841 0 1767800 -2607.2841 -2607.2841 -1.591827 -2.1381204 -2.5757612 -0.06159933 -2607.2841 0 1767900 -2607.2841 -2607.2841 0.90184474 -3.7281105 5.3159649 1.1176798 -2607.2841 0 1768000 -2607.2841 -2607.2841 0.26533131 -0.62028747 0.2309116 1.1853698 -2607.2841 0 1768019 -2607.2841 -2607.2841 -0.23304415 -0.106064 -0.45570635 -0.13736211 -2607.2841 0 Loop time of 2.62463 on 1 procs for 530 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 = -2607.24578132 -2607.28409183 -2607.28409183 Force two-norm initial, final = 14.1804 0.000427545 Force max component initial, final = 10.7642 0.000304183 Final line search alpha, max atom move = 1 0.000304183 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 58.81 Neigh | 0.6858 | 0.6858 | 0.6858 | 0.0 | 26.13 Comm | 0.090093 | 0.090093 | 0.090093 | 0.0 | 3.43 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.02 Other | | 0.3044 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768019 -2607.8918 -2607.8918 -4500.6689 9311.6213 -10912.842 -11900.786 -2607.8918 0 1768100 -2607.9133 -2607.9133 -25.291234 83.698712 134.65237 -294.22478 -2607.9133 0 1768200 -2607.9137 -2607.9137 0.32205371 3.1958399 -2.5815388 0.35186004 -2607.9137 0 1768300 -2607.9137 -2607.9137 -3.9681261 -5.6119869 -4.3317436 -1.9606479 -2607.9137 0 1768400 -2607.9137 -2607.9137 -2.8956459 -1.0206563 -6.4665326 -1.1997486 -2607.9137 0 1768500 -2607.9137 -2607.9137 0.45113139 1.1038622 0.47635316 -0.22682123 -2607.9137 0 1768600 -2607.9137 -2607.9137 0.013923639 -0.017501967 0.010150199 0.049122685 -2607.9137 0 1768612 -2607.9137 -2607.9137 0.0063154512 -0.0064243294 0.025976188 -0.00060550526 -2607.9137 0 Loop time of 2.58927 on 1 procs for 593 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 = -2607.89176859 -2607.91365698 -2607.91365698 Force two-norm initial, final = 12.7734 2.09151e-05 Force max component initial, final = 7.94254 1.73375e-05 Final line search alpha, max atom move = 1 1.73375e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7873 | 1.7873 | 1.7873 | 0.0 | 69.03 Neigh | 0.45413 | 0.45413 | 0.45413 | 0.0 | 17.54 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 4.50 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.03 Other | | 0.2303 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 Neighbor list builds = 120 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 : 1768612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768612 -2608.081 -2608.081 -1230.3217 10737.27 -11163.702 -3264.5333 -2608.081 0 1768700 -2608.0845 -2608.0845 -10.527882 -9.9141929 -15.376658 -6.2927963 -2608.0845 0 1768800 -2608.0845 -2608.0845 10.819603 13.871963 8.5633648 10.02348 -2608.0845 0 1768900 -2608.0845 -2608.0845 0.13805932 0.2846372 0.039049285 0.090491481 -2608.0845 0 1769000 -2608.0845 -2608.0845 -0.69023994 -0.89217434 -0.53606666 -0.64247883 -2608.0845 0 1769100 -2608.0845 -2608.0845 -0.0085960327 -0.043344351 0.037177092 -0.019620838 -2608.0845 0 1769200 -2608.0845 -2608.0845 -0.0055981201 0.043031612 -0.075774718 0.015948746 -2608.0845 0 1769201 -2608.0845 -2608.0845 -0.00064605007 -0.012012128 0.0088447884 0.0012291895 -2608.0845 0 Loop time of 2.32106 on 1 procs for 589 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 = -2608.0810421 -2608.08454609 -2608.08454609 Force two-norm initial, final = 10.5932 2.4997e-05 Force max component initial, final = 7.44951 8.0131e-06 Final line search alpha, max atom move = 1 8.0131e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9227 | 1.9227 | 1.9227 | 0.0 | 82.84 Neigh | 0.1003 | 0.1003 | 0.1003 | 0.0 | 4.32 Comm | 0.090289 | 0.090289 | 0.090289 | 0.0 | 3.89 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.2069 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769201 -2607.5817 -2607.5817 3676.1686 11604.019 -10441.377 9865.8639 -2607.5817 0 1769300 -2607.5966 -2607.5966 16.905887 6.9817558 41.942272 1.7936325 -2607.5966 0 1769400 -2607.5966 -2607.5966 -16.282457 -41.993205 -12.712502 5.8583359 -2607.5966 0 1769500 -2607.5967 -2607.5967 -0.039987116 -1.5657667 0.75331198 0.69249338 -2607.5967 0 1769600 -2607.5967 -2607.5967 0.0058745837 0.14005353 -0.23263816 0.11020838 -2607.5967 0 1769700 -2607.5967 -2607.5967 -1.7846233e-05 -0.00027561124 0.00024587263 -2.3800086e-05 -2607.5967 0 1769751 -2607.5967 -2607.5967 -2.9252004e-08 4.6131303e-07 -1.8238474e-06 1.2747784e-06 -2607.5967 0 Loop time of 2.41548 on 1 procs for 550 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 = -2607.58174691 -2607.5966501 -2607.5966501 Force two-norm initial, final = 12.5576 2.15721e-09 Force max component initial, final = 7.74302 1.21747e-09 Final line search alpha, max atom move = 1 1.21747e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6684 | 1.6684 | 1.6684 | 0.0 | 69.07 Neigh | 0.3766 | 0.3766 | 0.3766 | 0.0 | 15.59 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 6.26 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.03 Other | | 0.2184 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 128 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 : 1769751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769751 -2606.3085 -2606.3085 9466.0328 11522.603 -8716.0264 25591.521 -2606.3085 0 1769800 -2606.3877 -2606.3877 -5055.3378 -2839.7564 -5359.1028 -6967.1541 -2606.3877 0 1769900 -2606.3924 -2606.3924 131.14345 372.88913 -6.2551148 26.79635 -2606.3924 0 1770000 -2606.3925 -2606.3925 -31.648301 -46.065597 31.108329 -79.987635 -2606.3925 0 1770100 -2606.3925 -2606.3925 -1.3967048 1.268492 -2.2407641 -3.2178422 -2606.3925 0 1770200 -2606.3925 -2606.3925 0.13240563 0.030800614 -0.32314891 0.68956519 -2606.3925 0 1770300 -2606.3925 -2606.3925 -0.11986653 -0.11478965 -0.18757805 -0.057231903 -2606.3925 0 1770347 -2606.3925 -2606.3925 -0.00032538658 0.0010545341 -0.0063696623 0.0043389685 -2606.3925 0 Loop time of 2.35859 on 1 procs for 596 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 = -2606.30853288 -2606.3924807 -2606.3924807 Force two-norm initial, final = 20.5853 1.42718e-05 Force max component initial, final = 17.0784 4.25295e-06 Final line search alpha, max atom move = 1 4.25295e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 62.84 Neigh | 0.51063 | 0.51063 | 0.51063 | 0.0 | 21.65 Comm | 0.13037 | 0.13037 | 0.13037 | 0.0 | 5.53 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.03 Other | | 0.2347 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 226 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 : 1770347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770347 -2604.4104 -2604.4104 14508.671 9894.0037 -6584.6302 40216.639 -2604.4104 0 1770400 -2604.5955 -2604.5955 757.08738 615.11851 851.39105 804.75257 -2604.5955 0 1770500 -2604.6023 -2604.6023 -183.33837 -149.73886 -211.58063 -188.69561 -2604.6023 0 1770600 -2604.6024 -2604.6024 113.23538 142.96909 162.6643 34.072762 -2604.6024 0 1770700 -2604.6024 -2604.6024 7.9659081 1.6693307 12.651173 9.5772211 -2604.6024 0 1770800 -2604.6024 -2604.6024 0.36342015 -0.29753608 -1.6215127 3.0093092 -2604.6024 0 1770830 -2604.6024 -2604.6024 -0.00089491077 -0.0055796621 0.090377706 -0.087482776 -2604.6024 0 Loop time of 2.26037 on 1 procs for 483 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 = -2604.41036214 -2604.60242936 -2604.60242936 Force two-norm initial, final = 29.6385 0.000274059 Force max component initial, final = 26.8461 6.03661e-05 Final line search alpha, max atom move = 1 6.03661e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 60.89 Neigh | 0.57945 | 0.57945 | 0.57945 | 0.0 | 25.63 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 5.63 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.03 Other | | 0.1765 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 187 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 : 1770830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770830 -2602.1866 -2602.1866 17806.968 7445.4463 -4453.4045 50428.863 -2602.1866 0 1770900 -2602.467 -2602.467 -3.9929537 138.23862 -396.31996 246.10247 -2602.467 0 1771000 -2602.471 -2602.471 -15.059496 -24.705885 7.2345534 -27.707155 -2602.471 0 1771100 -2602.4711 -2602.4711 -9.352711 -23.820621 2.6268992 -6.864411 -2602.4711 0 1771200 -2602.4711 -2602.4711 5.4201128 8.6459234 -8.2696007 15.884016 -2602.4711 0 1771300 -2602.4711 -2602.4711 0.067502467 -1.3630213 2.2074969 -0.64196822 -2602.4711 0 1771400 -2602.4711 -2602.4711 0.05310824 -0.012993859 0.17153416 0.00078442375 -2602.4711 0 1771472 -2602.4711 -2602.4711 -0.001304616 0.018569115 0.0019507179 -0.024433681 -2602.4711 0 Loop time of 2.56276 on 1 procs for 642 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 = -2602.18658429 -2602.47109472 -2602.47109472 Force two-norm initial, final = 36.2316 2.11388e-05 Force max component initial, final = 33.6784 1.63158e-05 Final line search alpha, max atom move = 1 1.63158e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 66.18 Neigh | 0.48795 | 0.48795 | 0.48795 | 0.0 | 19.04 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 5.76 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.03 Other | | 0.2302 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 186 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 : 1771472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771472 -2599.9081 -2599.9081 19075.131 4747.3214 -2762.2891 55240.36 -2599.9081 0 1771500 -2600.2068 -2600.2068 5230.6337 5313.8794 5489.1359 4888.8859 -2600.2068 0 1771600 -2600.2364 -2600.2364 -315.18106 -93.108007 -510.06986 -342.36532 -2600.2364 0 1771700 -2600.2375 -2600.2375 -101.82481 -2.5717438 -161.66905 -141.23363 -2600.2375 0 1771800 -2600.2375 -2600.2375 18.844858 12.616553 45.281767 -1.3637475 -2600.2375 0 1771900 -2600.2375 -2600.2375 -1.035643 0.22610149 1.345283 -4.6783137 -2600.2375 0 1772000 -2600.2375 -2600.2375 -0.62361092 0.078952732 -1.2205949 -0.72919057 -2600.2375 0 1772049 -2600.2375 -2600.2375 0.94023256 0.19413959 1.1015959 1.5249622 -2600.2375 0 Loop time of 2.47051 on 1 procs for 577 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 = -2599.90807815 -2600.23750912 -2600.23750912 Force two-norm initial, final = 39.2948 0.00156666 Force max component initial, final = 36.9123 0.0010189 Final line search alpha, max atom move = 1 0.0010189 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6094 | 1.6094 | 1.6094 | 0.0 | 65.14 Neigh | 0.56752 | 0.56752 | 0.56752 | 0.0 | 22.97 Comm | 0.151 | 0.151 | 0.151 | 0.0 | 6.11 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.03 Other | | 0.1418 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 242 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 : 1772049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772049 -2597.7571 -2597.7571 18540.81 2044.5532 -1583.4757 55161.354 -2597.7571 0 1772100 -2598.0651 -2598.0651 1024.2604 -804.43404 2216.0585 1661.1568 -2598.0651 0 1772200 -2598.0763 -2598.0763 -201.99415 -46.668183 -93.670937 -465.64334 -2598.0763 0 1772300 -2598.0764 -2598.0764 -38.868617 8.9765826 -79.270424 -46.312008 -2598.0764 0 1772400 -2598.0764 -2598.0764 9.5535106 -0.68651216 17.435172 11.911872 -2598.0764 0 1772500 -2598.0764 -2598.0764 0.19876297 -0.74839453 0.057784854 1.2868986 -2598.0764 0 1772600 -2598.0764 -2598.0764 1.5010256 0.35529123 2.5800888 1.5676969 -2598.0764 0 1772700 -2598.0764 -2598.0764 0.33716444 0.46278024 0.22775018 0.32096289 -2598.0764 0 1772800 -2598.0764 -2598.0764 -0.18064853 -0.19225839 -0.075899784 -0.27378741 -2598.0764 0 1772900 -2598.0764 -2598.0764 -0.0021767675 -0.0069054878 -0.005517217 0.0058924024 -2598.0764 0 1773000 -2598.0764 -2598.0764 -4.6073761e-05 -7.8651027e-05 2.1188326e-05 -8.0758583e-05 -2598.0764 0 1773065 -2598.0764 -2598.0764 3.5050205e-06 2.8911124e-06 5.5113027e-06 2.1126462e-06 -2598.0764 0 Loop time of 4.36124 on 1 procs for 1016 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 = -2597.75708574 -2598.07640025 -2598.07640025 Force two-norm initial, final = 39.0643 4.42249e-09 Force max component initial, final = 36.883 3.68724e-09 Final line search alpha, max atom move = 1 3.68724e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1833 | 3.1833 | 3.1833 | 0.0 | 72.99 Neigh | 0.50169 | 0.50169 | 0.50169 | 0.0 | 11.50 Comm | 0.16314 | 0.16314 | 0.16314 | 0.0 | 3.74 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.03 Other | | 0.5117 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 230 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 : 1773065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773065 -2595.805 -2595.805 17197.006 212.12515 -831.48429 52210.376 -2595.805 0 1773100 -2596.0649 -2596.0649 -1234.2235 -931.83588 -969.9866 -1800.848 -2596.0649 0 1773200 -2596.0863 -2596.0863 -7.11294 -66.581112 -579.72041 624.9627 -2596.0863 0 1773300 -2596.0868 -2596.0868 -405.92815 -406.3208 -570.8629 -240.60077 -2596.0868 0 1773400 -2596.0868 -2596.0868 62.241959 122.80678 -1.1121825 65.031277 -2596.0868 0 1773500 -2596.0868 -2596.0868 -7.2073612 -6.5225329 -6.1169511 -8.9825996 -2596.0868 0 1773600 -2596.0868 -2596.0868 0.66137659 1.043917 1.2282619 -0.28804909 -2596.0868 0 1773700 -2596.0868 -2596.0868 0.016533684 -0.0037007424 0.07330914 -0.020007346 -2596.0868 0 1773800 -2596.0868 -2596.0868 0.068821238 0.103938 0.054459746 0.048065967 -2596.0868 0 1773844 -2596.0868 -2596.0868 0.00098730477 0.00040994782 0.0015680258 0.00098394064 -2596.0868 0 Loop time of 3.42517 on 1 procs for 779 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 = -2595.80500033 -2596.08678763 -2596.08678763 Force two-norm initial, final = 36.8974 1.32808e-06 Force max component initial, final = 34.9321 1.04969e-06 Final line search alpha, max atom move = 1 1.04969e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2986 | 2.2986 | 2.2986 | 0.0 | 67.11 Neigh | 0.63776 | 0.63776 | 0.63776 | 0.0 | 18.62 Comm | 0.16434 | 0.16434 | 0.16434 | 0.0 | 4.80 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.03 Other | | 0.3233 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 248 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 : 1773844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773844 -2594.0848 -2594.0848 15637.58 -506.36426 -316.65411 47735.759 -2594.0848 0 1773900 -2594.3096 -2594.3096 296.16823 6.074341 600.98604 281.44431 -2594.3096 0 1774000 -2594.3179 -2594.3179 68.353882 224.8733 -86.381205 66.569547 -2594.3179 0 1774100 -2594.3179 -2594.3179 18.998311 -41.554333 56.729702 41.819564 -2594.3179 0 1774200 -2594.318 -2594.318 4.4928543 1.8710192 7.0518172 4.5557265 -2594.318 0 1774300 -2594.318 -2594.318 -1.851072 -1.1030264 0.23267287 -4.6828624 -2594.318 0 1774400 -2594.318 -2594.318 2.8584013 2.0360682 5.9559309 0.58320475 -2594.318 0 1774500 -2594.318 -2594.318 0.082136986 0.15333309 0.49244204 -0.39936417 -2594.318 0 1774600 -2594.318 -2594.318 0.014643511 0.13400333 -0.040044449 -0.050028353 -2594.318 0 1774700 -2594.318 -2594.318 -0.0039943705 -0.021864948 -0.012334348 0.022216185 -2594.318 0 1774786 -2594.318 -2594.318 3.0566247e-06 -0.00042019065 0.000553222 -0.00012386148 -2594.318 0 Loop time of 3.58626 on 1 procs for 942 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2594.08478244 -2594.31795576 -2594.31795576 Force two-norm initial, final = 33.6828 2.74426e-06 Force max component initial, final = 31.958 5.5651e-07 Final line search alpha, max atom move = 1 5.5651e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6049 | 2.6049 | 2.6049 | 0.0 | 72.64 Neigh | 0.47075 | 0.47075 | 0.47075 | 0.0 | 13.13 Comm | 0.19503 | 0.19503 | 0.19503 | 0.0 | 5.44 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.03 Other | | 0.3142 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 229 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 : 1774786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774786 -2592.6052 -2592.6052 13616.95 -1326.2568 49.85318 42127.253 -2592.6052 0 1774800 -2592.7589 -2592.7589 1618.7142 8516.8159 -8715.9873 5055.3141 -2592.7589 0 1774900 -2592.7868 -2592.7868 639.2428 796.92548 299.66058 821.14233 -2592.7868 0 1775000 -2592.7869 -2592.7869 -1.8230845 -22.533502 -8.5322984 25.596547 -2592.7869 0 1775100 -2592.7869 -2592.7869 42.040285 42.969213 46.01158 37.140061 -2592.7869 0 1775182 -2592.7869 -2592.7869 0.32030475 0.52405587 0.21643712 0.22042127 -2592.7869 0 Loop time of 1.80939 on 1 procs for 396 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 = -2592.60523969 -2592.78694081 -2592.78694081 Force two-norm initial, final = 29.7058 0.000508176 Force max component initial, final = 28.2199 0.000351261 Final line search alpha, max atom move = 1 0.000351261 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 67.62 Neigh | 0.39559 | 0.39559 | 0.39559 | 0.0 | 21.86 Comm | 0.047737 | 0.047737 | 0.047737 | 0.0 | 2.64 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.03 Other | | 0.1421 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 165 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 : 1775182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775182 -2591.3555 -2591.3555 11399.786 -1826.1262 16.448814 36009.035 -2591.3555 0 1775200 -2591.4706 -2591.4706 -233.14582 -2893.1468 4299.1753 -2105.466 -2591.4706 0 1775300 -2591.4895 -2591.4895 -130.21846 -74.757411 -50.226276 -265.6717 -2591.4895 0 1775400 -2591.4898 -2591.4898 -6.1053415 23.457642 -1.6708277 -40.102839 -2591.4898 0 1775500 -2591.4898 -2591.4898 20.19358 28.312517 21.129834 11.13839 -2591.4898 0 1775600 -2591.4898 -2591.4898 -0.068268328 7.0700375 -11.681446 4.4066034 -2591.4898 0 1775700 -2591.4898 -2591.4898 -0.31078553 -0.19208412 -1.1064713 0.36619885 -2591.4898 0 1775800 -2591.4898 -2591.4898 0.00058188503 -0.00022125574 0.00072054006 0.0012463708 -2591.4898 0 1775900 -2591.4898 -2591.4898 -2.1463514e-08 -8.18159e-07 -8.87641e-07 1.6414095e-06 -2591.4898 0 1776000 -2591.4898 -2591.4898 -1.2422484e-08 -4.1047221e-08 3.6762077e-08 -3.2982307e-08 -2591.4898 0 1776009 -2591.4898 -2591.4898 1.0203762e-07 1.2984539e-07 4.8568814e-08 1.2769865e-07 -2591.4898 0 Loop time of 3.5394 on 1 procs for 827 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 = -2591.35553656 -2591.4898251 -2591.4898251 Force two-norm initial, final = 25.3979 1.61851e-10 Force max component initial, final = 24.1343 8.70711e-11 Final line search alpha, max atom move = 1 8.70711e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5059 | 2.5059 | 2.5059 | 0.0 | 70.80 Neigh | 0.5967 | 0.5967 | 0.5967 | 0.0 | 16.86 Comm | 0.15438 | 0.15438 | 0.15438 | 0.0 | 4.36 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.03 Other | | 0.2811 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 221 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 : 1776009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776009 -2590.3213 -2590.3213 9414.9979 -1886.7924 82.976939 30048.809 -2590.3213 0 1776100 -2590.4154 -2590.4154 118.5127 4.0015148 27.590765 323.94582 -2590.4154 0 1776200 -2590.4157 -2590.4157 25.557476 100.86564 57.320979 -81.514188 -2590.4157 0 1776300 -2590.4157 -2590.4157 -13.965211 -7.184636 -33.412563 -1.2984342 -2590.4157 0 1776400 -2590.4158 -2590.4158 0.81825027 -7.0973606 5.9688095 3.5833019 -2590.4158 0 1776500 -2590.4158 -2590.4158 0.68241584 0.4207786 0.28679659 1.3396723 -2590.4158 0 1776600 -2590.4158 -2590.4158 0.0020081338 0.016516112 0.0033954017 -0.013887112 -2590.4158 0 1776700 -2590.4158 -2590.4158 0.00015839956 -0.00011732649 0.0016929965 -0.0011004713 -2590.4158 0 1776792 -2590.4158 -2590.4158 -1.6792779e-06 -3.4769164e-06 -5.2955286e-06 3.7346114e-06 -2590.4158 0 Loop time of 2.9451 on 1 procs for 783 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 = -2590.32127818 -2590.41575062 -2590.41575062 Force two-norm initial, final = 21.1941 5.04936e-09 Force max component initial, final = 20.1489 3.55212e-09 Final line search alpha, max atom move = 1 3.55212e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.985 | 1.985 | 1.985 | 0.0 | 67.40 Neigh | 0.54984 | 0.54984 | 0.54984 | 0.0 | 18.67 Comm | 0.075004 | 0.075004 | 0.075004 | 0.0 | 2.55 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.3342 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 216 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 : 1776792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776792 -2589.4914 -2589.4914 7339.5528 -2061.7754 -48.939315 24129.373 -2589.4914 0 1776800 -2589.5345 -2589.5345 -6553.1748 -6795.8421 -15296.898 2433.2159 -2589.5345 0 1776900 -2589.5528 -2589.5528 350.20278 1394.0967 388.29663 -731.785 -2589.5528 0 1777000 -2589.5533 -2589.5533 7.0104787 3.5789843 -4.0410798 21.493531 -2589.5533 0 1777100 -2589.5533 -2589.5533 -2.9085001 -6.8942916 2.212813 -4.0440217 -2589.5533 0 1777200 -2589.5533 -2589.5533 -2.3666787 -6.3039289 0.14441162 -0.94051876 -2589.5533 0 1777300 -2589.5533 -2589.5533 -0.3390587 -0.71898572 0.047299338 -0.34548972 -2589.5533 0 1777400 -2589.5533 -2589.5533 0.42919017 0.5717397 0.39118012 0.32465068 -2589.5533 0 1777500 -2589.5533 -2589.5533 -0.0039084231 0.017065457 0.022168168 -0.050958895 -2589.5533 0 1777600 -2589.5533 -2589.5533 0.015730856 0.0038111993 -0.00916433 0.0525457 -2589.5533 0 1777700 -2589.5533 -2589.5533 -0.0022860998 -0.0026572784 -0.0038602492 -0.00034077172 -2589.5533 0 1777733 -2589.5533 -2589.5533 -0.0049301483 -0.0021401227 -0.0032853039 -0.0093650182 -2589.5533 0 Loop time of 3.74106 on 1 procs for 941 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 = -2589.49139066 -2589.5532864 -2589.5532864 Force two-norm initial, final = 17.0406 7.07198e-06 Force max component initial, final = 16.1861 6.28212e-06 Final line search alpha, max atom move = 1 6.28212e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7055 | 2.7055 | 2.7055 | 0.0 | 72.32 Neigh | 0.43296 | 0.43296 | 0.43296 | 0.0 | 11.57 Comm | 0.20003 | 0.20003 | 0.20003 | 0.0 | 5.35 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.03 Other | | 0.4011 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 160 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 : 1777733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777733 -2588.854 -2588.854 5686.0176 -1527.0172 -27.103193 18612.173 -2588.854 0 1777800 -2588.8905 -2588.8905 47.884368 75.628387 71.339125 -3.3144066 -2588.8905 0 1777900 -2588.8912 -2588.8912 -34.981984 -119.90239 72.045836 -57.089401 -2588.8912 0 1778000 -2588.8912 -2588.8912 -3.2900157 -0.76610089 -9.92169 0.81774375 -2588.8912 0 1778100 -2588.8912 -2588.8912 -0.22048843 -0.55708277 -0.65877943 0.55439691 -2588.8912 0 1778200 -2588.8912 -2588.8912 0.2808799 0.86304543 0.91462876 -0.93503448 -2588.8912 0 1778300 -2588.8912 -2588.8912 0.19169642 -0.33204673 -0.10101054 1.0081465 -2588.8912 0 1778400 -2588.8912 -2588.8912 0.080522951 0.294483 0.2422456 -0.29515975 -2588.8912 0 1778500 -2588.8912 -2588.8912 -0.010159365 0.33417438 -0.19317013 -0.17148233 -2588.8912 0 1778556 -2588.8912 -2588.8912 0.007914641 -0.061433885 0.02037636 0.064801448 -2588.8912 0 Loop time of 3.24656 on 1 procs for 823 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.85399082 -2588.8912008 -2588.8912008 Force two-norm initial, final = 13.1325 0.000126657 Force max component initial, final = 12.4892 4.34834e-05 Final line search alpha, max atom move = 1 4.34834e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4015 | 2.4015 | 2.4015 | 0.0 | 73.97 Neigh | 0.42493 | 0.42493 | 0.42493 | 0.0 | 13.09 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 3.48 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.03 Other | | 0.306 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 176 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 : 1778556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778556 -2588.3991 -2588.3991 4070.3697 -1104.3383 155.28415 13160.163 -2588.3991 0 1778600 -2588.4172 -2588.4172 -2401.0135 -2548.0339 -1466.7119 -3188.2948 -2588.4172 0 1778700 -2588.4183 -2588.4183 52.822037 -72.818667 70.349019 160.93576 -2588.4183 0 1778800 -2588.4183 -2588.4183 -11.893711 -17.646568 -11.68459 -6.3499758 -2588.4183 0 1778900 -2588.4183 -2588.4183 -2.1843151 -1.5320314 0.50280095 -5.5237147 -2588.4183 0 1779000 -2588.4183 -2588.4183 -0.41360198 -0.16143686 -0.84082947 -0.23853959 -2588.4183 0 1779100 -2588.4183 -2588.4183 -0.061168496 0.013668555 -0.12043574 -0.076738304 -2588.4183 0 1779200 -2588.4183 -2588.4183 -0.0013063413 0.0078069664 -0.0055218163 -0.006204174 -2588.4183 0 1779300 -2588.4183 -2588.4183 -0.0023755565 -0.00016776188 -0.0050035158 -0.0019553917 -2588.4183 0 1779336 -2588.4183 -2588.4183 2.8189699e-06 2.5362065e-06 3.1507789e-06 2.7699242e-06 -2588.4183 0 Loop time of 2.79199 on 1 procs for 780 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 = -2588.39912223 -2588.41827577 -2588.41827577 Force two-norm initial, final = 9.28943 3.29745e-09 Force max component initial, final = 8.83301 2.11514e-09 Final line search alpha, max atom move = 1 2.11514e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0965 | 2.0965 | 2.0965 | 0.0 | 75.09 Neigh | 0.34377 | 0.34377 | 0.34377 | 0.0 | 12.31 Comm | 0.066884 | 0.066884 | 0.066884 | 0.0 | 2.40 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.03 Other | | 0.2838 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 148 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 : 1779336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779336 -2588.1229 -2588.1229 2308.8106 -876.5401 26.756281 7776.2157 -2588.1229 0 1779400 -2588.1298 -2588.1298 -155.69036 -107.52411 -312.22608 -47.320887 -2588.1298 0 1779500 -2588.1299 -2588.1299 1.6564322 -10.67872 3.8419586 11.806058 -2588.1299 0 1779600 -2588.1299 -2588.1299 7.970144 21.034145 -7.6103683 10.486656 -2588.1299 0 1779700 -2588.1299 -2588.1299 -0.26065724 1.8980693 -3.3845005 0.70445944 -2588.1299 0 1779789 -2588.1299 -2588.1299 -0.2138948 -0.49967906 -0.25683875 0.11483341 -2588.1299 0 Loop time of 2.02065 on 1 procs for 453 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.12293034 -2588.12994924 -2588.12994924 Force two-norm initial, final = 5.51476 0.000466383 Force max component initial, final = 5.22032 0.000335485 Final line search alpha, max atom move = 1 0.000335485 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4834 | 1.4834 | 1.4834 | 0.0 | 73.41 Neigh | 0.30918 | 0.30918 | 0.30918 | 0.0 | 15.30 Comm | 0.083363 | 0.083363 | 0.083363 | 0.0 | 4.13 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.03 Other | | 0.1441 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 116 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 : 1779789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779789 -2588.0177 -2588.0177 1063.6872 0.68852404 35.335638 3155.0376 -2588.0177 0 1779800 -2588.0186 -2588.0186 -153.32514 -141.39488 -190.28432 -128.29622 -2588.0186 0 1779900 -2588.0188 -2588.0188 82.638562 101.17774 21.513294 125.22466 -2588.0188 0 1780000 -2588.0188 -2588.0188 3.1357057 1.3038692 3.0918477 5.0114003 -2588.0188 0 1780100 -2588.0188 -2588.0188 2.8940498 4.8225664 0.58245242 3.2771304 -2588.0188 0 1780200 -2588.0188 -2588.0188 -0.31494691 -1.5953711 1.4931414 -0.84261109 -2588.0188 0 1780300 -2588.0188 -2588.0188 0.26148835 0.3468166 0.32914301 0.10850543 -2588.0188 0 1780400 -2588.0188 -2588.0188 -0.17287 -0.17246958 -0.13975156 -0.20638886 -2588.0188 0 1780483 -2588.0188 -2588.0188 -0.050039849 -0.082619651 -0.0031958979 -0.064303999 -2588.0188 0 Loop time of 2.07688 on 1 procs for 694 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 = -2588.0177383 -2588.01883267 -2588.01883267 Force two-norm initial, final = 2.21418 7.18409e-05 Force max component initial, final = 2.11827 5.54728e-05 Final line search alpha, max atom move = 1 5.54728e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6676 | 1.6676 | 1.6676 | 0.0 | 80.29 Neigh | 0.11286 | 0.11286 | 0.11286 | 0.0 | 5.43 Comm | 0.083562 | 0.083562 | 0.083562 | 0.0 | 4.02 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.2119 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780483 -2588.0831 -2588.0831 -668.13006 36.658461 -175.32246 -1865.7262 -2588.0831 0 1780500 -2588.0835 -2588.0835 22.257094 44.227076 -78.089639 100.63384 -2588.0835 0 1780600 -2588.0835 -2588.0835 -4.2163062 1.3180997 -3.6203449 -10.346673 -2588.0835 0 1780700 -2588.0835 -2588.0835 -0.088927866 -0.17604615 0.39880866 -0.48954611 -2588.0835 0 1780800 -2588.0835 -2588.0835 -0.23450979 -0.1857672 -0.30246472 -0.21529745 -2588.0835 0 1780900 -2588.0835 -2588.0835 0.10537714 0.091376855 0.0054235982 0.21933096 -2588.0835 0 1781000 -2588.0835 -2588.0835 0.00099675994 0.00036867327 0.0014844172 0.0011371894 -2588.0835 0 1781100 -2588.0835 -2588.0835 5.1423015e-06 8.3026643e-06 7.8846302e-05 -7.1722062e-05 -2588.0835 0 1781108 -2588.0835 -2588.0835 6.2235946e-07 9.892737e-06 -3.702748e-06 -4.3229107e-06 -2588.0835 0 Loop time of 2.2982 on 1 procs for 625 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 = -2588.08314459 -2588.08352805 -2588.08352805 Force two-norm initial, final = 1.31319 1.60036e-08 Force max component initial, final = 1.2527 6.64203e-09 Final line search alpha, max atom move = 1 6.64203e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7292 | 1.7292 | 1.7292 | 0.0 | 75.24 Neigh | 0.19979 | 0.19979 | 0.19979 | 0.0 | 8.69 Comm | 0.13041 | 0.13041 | 0.13041 | 0.0 | 5.67 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Other | | 0.2378 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781108 -2588.3201 -2588.3201 -2115.9731 527.94729 -288.75905 -6587.1075 -2588.3201 0 1781200 -2588.325 -2588.325 -49.307174 7.3591146 -120.64462 -34.636014 -2588.325 0 1781300 -2588.3251 -2588.3251 -3.8930717 4.9950262 -8.6295044 -8.0447369 -2588.3251 0 1781400 -2588.3251 -2588.3251 -21.402284 -6.5901982 -22.682153 -34.934502 -2588.3251 0 1781500 -2588.3251 -2588.3251 0.16177061 1.4287939 2.9485814 -3.8920634 -2588.3251 0 1781600 -2588.3251 -2588.3251 0.40737118 0.54473631 0.9734691 -0.29609188 -2588.3251 0 1781700 -2588.3251 -2588.3251 0.14532806 0.21513376 0.49443461 -0.27358418 -2588.3251 0 1781800 -2588.3251 -2588.3251 0.1957522 -0.016223624 -0.0083791686 0.6118594 -2588.3251 0 1781900 -2588.3251 -2588.3251 -0.00041257715 0.00061976468 0.0026874594 -0.0045449555 -2588.3251 0 1781946 -2588.3251 -2588.3251 -0.0015868212 0.0011353481 0.00026620182 -0.0061620135 -2588.3251 0 Loop time of 3.17321 on 1 procs for 838 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 = -2588.32005274 -2588.32507225 -2588.32507225 Force two-norm initial, final = 4.64447 4.22095e-06 Force max component initial, final = 4.42262 4.13718e-06 Final line search alpha, max atom move = 1 4.13718e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.389 | 2.389 | 2.389 | 0.0 | 75.29 Neigh | 0.31245 | 0.31245 | 0.31245 | 0.0 | 9.85 Comm | 0.095005 | 0.095005 | 0.095005 | 0.0 | 2.99 Output | 0.010311 | 0.010311 | 0.010311 | 0.0 | 0.32 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.03 Other | | 0.3654 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 124 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 : 1781946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781946 -2588.7343 -2588.7343 -3332.8786 945.80566 -72.66541 -10871.776 -2588.7343 0 1782000 -2588.7483 -2588.7483 686.19884 624.21659 506.01894 928.36098 -2588.7483 0 1782100 -2588.7488 -2588.7488 -171.17635 -175.57401 -228.92197 -109.03307 -2588.7488 0 1782200 -2588.7489 -2588.7489 -6.4556865 -23.020824 12.209374 -8.5556097 -2588.7489 0 1782300 -2588.7489 -2588.7489 -6.5797377 -16.737252 5.8278118 -8.8297732 -2588.7489 0 1782400 -2588.7489 -2588.7489 -0.025475853 -0.68273167 0.38000462 0.22629949 -2588.7489 0 1782500 -2588.7489 -2588.7489 -0.037388075 -0.18579237 -0.11919183 0.19281998 -2588.7489 0 1782600 -2588.7489 -2588.7489 0.011511058 0.041018432 -0.02440906 0.017923802 -2588.7489 0 1782700 -2588.7489 -2588.7489 0.00032914996 0.013271205 0.0051138068 -0.017397562 -2588.7489 0 1782800 -2588.7489 -2588.7489 3.1613581e-06 -9.4306821e-05 4.8546741e-05 5.5244154e-05 -2588.7489 0 1782842 -2588.7489 -2588.7489 5.3479319e-07 1.5840745e-06 1.326445e-06 -1.3061399e-06 -2588.7489 0 Loop time of 3.03061 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 = -2588.73429036 -2588.74885467 -2588.74885467 Force two-norm initial, final = 7.68569 1.65467e-09 Force max component initial, final = 7.29863 1.06326e-09 Final line search alpha, max atom move = 1 1.06326e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2989 | 2.2989 | 2.2989 | 0.0 | 75.85 Neigh | 0.31769 | 0.31769 | 0.31769 | 0.0 | 10.48 Comm | 0.14913 | 0.14913 | 0.14913 | 0.0 | 4.92 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.04 Other | | 0.2636 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 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 : 1782842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782842 -2589.3307 -2589.3307 -4855.0302 1222.316 -89.46543 -15697.941 -2589.3307 0 1782900 -2589.3598 -2589.3598 261.08263 10.18732 430.76376 342.29682 -2589.3598 0 1783000 -2589.3607 -2589.3607 65.507742 117.24743 112.03884 -32.763046 -2589.3607 0 1783100 -2589.3607 -2589.3607 -12.875877 -40.536039 2.7300881 -0.82167982 -2589.3607 0 1783200 -2589.3607 -2589.3607 -0.24521004 -3.2931343 4.7229157 -2.1654115 -2589.3607 0 1783300 -2589.3607 -2589.3607 -0.041840822 0.18250556 -0.1344229 -0.17360512 -2589.3607 0 1783354 -2589.3607 -2589.3607 -0.29099354 -0.71340789 0.10537378 -0.2649465 -2589.3607 0 Loop time of 2.15816 on 1 procs for 512 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 = -2589.33070484 -2589.36071041 -2589.36071041 Force two-norm initial, final = 11.0694 0.000518644 Force max component initial, final = 10.5369 0.000478736 Final line search alpha, max atom move = 1 0.000478736 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 69.58 Neigh | 0.39776 | 0.39776 | 0.39776 | 0.0 | 18.43 Comm | 0.071007 | 0.071007 | 0.071007 | 0.0 | 3.29 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.03 Other | | 0.187 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 164 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 : 1783354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783354 -2590.1182 -2590.1182 -6227.5277 1488.9373 24.888416 -20196.409 -2590.1182 0 1783400 -2590.1667 -2590.1667 -1008.266 -1326.3558 -856.22613 -842.21598 -2590.1667 0 1783500 -2590.1689 -2590.1689 55.984104 88.391254 73.105086 6.4559731 -2590.1689 0 1783600 -2590.1689 -2590.1689 5.3814505 -0.5075297 -2.5277887 19.17967 -2590.1689 0 1783700 -2590.1689 -2590.1689 -10.035686 -37.813346 -2.058379 9.7646663 -2590.1689 0 1783800 -2590.1689 -2590.1689 0.44552226 0.62361936 -0.28140862 0.99435603 -2590.1689 0 1783900 -2590.1689 -2590.1689 -0.2340951 -0.33606349 0.18173857 -0.54796038 -2590.1689 0 1784000 -2590.1689 -2590.1689 0.34519987 0.25867614 0.44762863 0.32929484 -2590.1689 0 1784100 -2590.1689 -2590.1689 0.04588009 0.19424778 -0.15358239 0.096974873 -2590.1689 0 1784130 -2590.1689 -2590.1689 -0.02317866 0.25177592 -0.26807069 -0.053241207 -2590.1689 0 Loop time of 2.765 on 1 procs for 776 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 = -2590.1182126 -2590.16894381 -2590.16894381 Force two-norm initial, final = 14.2413 0.000253173 Force max component initial, final = 13.5532 0.000179844 Final line search alpha, max atom move = 1 0.000179844 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8875 | 1.8875 | 1.8875 | 0.0 | 68.26 Neigh | 0.48127 | 0.48127 | 0.48127 | 0.0 | 17.41 Comm | 0.13442 | 0.13442 | 0.13442 | 0.0 | 4.86 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.03 Other | | 0.2607 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 204 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 : 1784130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784130 -2591.1078 -2591.1078 -7614.2875 1717.6152 17.721958 -24578.2 -2591.1078 0 1784200 -2591.1829 -2591.1829 -228.82298 724.55283 -1668.1993 257.17752 -2591.1829 0 1784300 -2591.1848 -2591.1848 50.370225 -175.31237 242.14846 84.274584 -2591.1848 0 1784400 -2591.1849 -2591.1849 -32.559868 -24.818379 -87.307301 14.446077 -2591.1849 0 1784500 -2591.1849 -2591.1849 -2.8927835 -4.2186522 -2.242422 -2.2172764 -2591.1849 0 1784600 -2591.1849 -2591.1849 -9.8119351 -21.867689 -9.3714146 1.8032982 -2591.1849 0 1784700 -2591.1849 -2591.1849 0.056389791 0.070722843 -0.14804644 0.24649297 -2591.1849 0 1784800 -2591.1849 -2591.1849 -0.013373213 -0.011220938 0.017156163 -0.046054866 -2591.1849 0 1784900 -2591.1849 -2591.1849 0.0022034242 -0.0014710562 0.0064890604 0.0015922685 -2591.1849 0 1784932 -2591.1849 -2591.1849 7.5940962e-06 -0.00012227506 7.3726507e-05 7.1330838e-05 -2591.1849 0 Loop time of 3.19856 on 1 procs for 802 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 = -2591.10780709 -2591.18488737 -2591.18488737 Force two-norm initial, final = 17.3372 2.0071e-07 Force max component initial, final = 16.4886 8.19956e-08 Final line search alpha, max atom move = 1 8.19956e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2513 | 2.2513 | 2.2513 | 0.0 | 70.39 Neigh | 0.49139 | 0.49139 | 0.49139 | 0.0 | 15.36 Comm | 0.12161 | 0.12161 | 0.12161 | 0.0 | 3.80 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.03 Other | | 0.333 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 210 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 : 1784932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784932 -2592.3127 -2592.3127 -9081.0658 1662.2386 51.956334 -28957.392 -2592.3127 0 1785000 -2592.4198 -2592.4198 609.86536 984.31287 662.03211 183.2511 -2592.4198 0 1785100 -2592.4221 -2592.4221 48.99735 129.76858 -4.9460438 22.169512 -2592.4221 0 1785200 -2592.4221 -2592.4221 -6.4964133 37.924599 -30.014919 -27.39892 -2592.4221 0 1785300 -2592.4221 -2592.4221 -12.634692 -9.6993688 -6.4126091 -21.792099 -2592.4221 0 1785400 -2592.4221 -2592.4221 1.9484583 0.15185548 2.8823908 2.8111285 -2592.4221 0 1785500 -2592.4221 -2592.4221 0.10864429 0.16245873 0.12034058 0.043133555 -2592.4221 0 1785600 -2592.4221 -2592.4221 0.0067984129 0.0080546979 0.013048824 -0.00070828367 -2592.4221 0 1785700 -2592.4221 -2592.4221 -1.1972522e-06 5.0279126e-07 -4.9132968e-06 8.1874894e-07 -2592.4221 0 1785707 -2592.4221 -2592.4221 -1.1898355e-07 5.368689e-08 -1.104584e-06 6.9394645e-07 -2592.4221 0 Loop time of 3.06165 on 1 procs for 775 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 = -2592.31270887 -2592.4220844 -2592.4220844 Force two-norm initial, final = 20.4204 8.95497e-10 Force max component initial, final = 19.4191 7.40451e-10 Final line search alpha, max atom move = 1 7.40451e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1543 | 2.1543 | 2.1543 | 0.0 | 70.36 Neigh | 0.49629 | 0.49629 | 0.49629 | 0.0 | 16.21 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 3.90 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.03 Other | | 0.2905 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 Neighbor list builds = 214 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 : 1785707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785707 -2593.7425 -2593.7425 -10664.077 1231.6279 27.547608 -33251.406 -2593.7425 0 1785800 -2593.8887 -2593.8887 -403.74769 -1139.1482 -512.36095 440.26612 -2593.8887 0 1785900 -2593.8898 -2593.8898 -14.291651 -28.44764 -8.8578613 -5.5694507 -2593.8898 0 1786000 -2593.8898 -2593.8898 2.8395719 3.8207612 -0.29476767 4.992722 -2593.8898 0 1786100 -2593.8898 -2593.8898 1.5975314 1.3916378 0.25873683 3.1422195 -2593.8898 0 1786200 -2593.8898 -2593.8898 0.37618312 1.6949523 0.80760873 -1.3740117 -2593.8898 0 1786300 -2593.8898 -2593.8898 0.045417072 0.035258356 0.052921803 0.048071056 -2593.8898 0 1786400 -2593.8898 -2593.8898 -0.025648828 -0.067777154 -0.038385568 0.029216236 -2593.8898 0 1786500 -2593.8898 -2593.8898 0.0018768011 0.0027966119 -0.0094231282 0.01225692 -2593.8898 0 1786600 -2593.8898 -2593.8898 0.0068879813 0.002522733 0.012236167 0.0059050434 -2593.8898 0 1786642 -2593.8898 -2593.8898 0.0020015145 0.0010868969 0.0020943261 0.0028233206 -2593.8898 0 Loop time of 3.59417 on 1 procs for 935 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 = -2593.74249881 -2593.88980934 -2593.88980934 Force two-norm initial, final = 23.4371 2.83225e-06 Force max component initial, final = 22.2888 1.89251e-06 Final line search alpha, max atom move = 1 1.89251e-06 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5613 | 2.5613 | 2.5613 | 0.0 | 71.26 Neigh | 0.50647 | 0.50647 | 0.50647 | 0.0 | 14.09 Comm | 0.17898 | 0.17898 | 0.17898 | 0.0 | 4.98 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.004252 | 0.004252 | 0.004252 | 0.0 | 0.12 Other | | 0.3429 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62693 ave 62693 max 62693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62693 Ave neighs/atom = 540.457 Neighbor list builds = 202 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 : 1786642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786642 -2595.4045 -2595.4045 -12207.379 665.42256 194.15809 -37481.719 -2595.4045 0 1786700 -2595.5902 -2595.5902 -1093.8202 -2097.4335 11.394559 -1195.4216 -2595.5902 0 1786800 -2595.5939 -2595.5939 40.629167 66.544958 40.034162 15.308382 -2595.5939 0 1786900 -2595.5939 -2595.5939 -22.274777 -12.334793 -30.735881 -23.753656 -2595.5939 0 1787000 -2595.5939 -2595.5939 2.737008 -3.9157361 44.349652 -32.222892 -2595.5939 0 1787100 -2595.5939 -2595.5939 -2.8840144 -0.84765891 -5.8914139 -1.9129705 -2595.5939 0 1787200 -2595.5939 -2595.5939 0.013560587 0.074467464 -0.047479544 0.013693842 -2595.5939 0 1787251 -2595.5939 -2595.5939 -0.044166603 -0.013626493 -0.072715478 -0.046157839 -2595.5939 0 Loop time of 2.65459 on 1 procs for 609 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2595.40454035 -2595.59394801 -2595.59394801 Force two-norm initial, final = 26.4051 7.32075e-05 Force max component initial, final = 25.1115 4.86922e-05 Final line search alpha, max atom move = 1 4.86922e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7087 | 1.7087 | 1.7087 | 0.0 | 64.37 Neigh | 0.53828 | 0.53828 | 0.53828 | 0.0 | 20.28 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 5.70 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.03 Other | | 0.2554 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 220 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 : 1787251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787251 -2597.2939 -2597.2939 -13501.927 -293.38381 380.44766 -40592.846 -2597.2939 0 1787300 -2597.5135 -2597.5135 -222.48785 31.133586 -460.38288 -238.21425 -2597.5135 0 1787400 -2597.5238 -2597.5238 -102.06737 -197.07933 -42.891784 -66.230985 -2597.5238 0 1787500 -2597.524 -2597.524 -180.14917 -31.149906 -115.88271 -393.4149 -2597.524 0 1787600 -2597.524 -2597.524 -7.5124069 -2.9345654 0.62708293 -20.229738 -2597.524 0 1787700 -2597.524 -2597.524 9.5941567 -1.6096303 10.478889 19.913211 -2597.524 0 1787800 -2597.524 -2597.524 0.2061221 0.17339828 0.065741827 0.3792262 -2597.524 0 1787900 -2597.524 -2597.524 0.36383518 0.30029428 0.0027128947 0.78849836 -2597.524 0 1787932 -2597.524 -2597.524 0.13388956 0.12372943 0.026558658 0.25138059 -2597.524 0 Loop time of 2.7548 on 1 procs for 681 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2597.29393001 -2597.52399802 -2597.52399802 Force two-norm initial, final = 28.6366 0.000195387 Force max component initial, final = 27.1803 0.000168326 Final line search alpha, max atom move = 1 0.000168326 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9014 | 1.9014 | 1.9014 | 0.0 | 69.02 Neigh | 0.38596 | 0.38596 | 0.38596 | 0.0 | 14.01 Comm | 0.086414 | 0.086414 | 0.086414 | 0.0 | 3.14 Output | 0.016292 | 0.016292 | 0.016292 | 0.0 | 0.59 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.03 Other | | 0.364 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 215 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 : 1787932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787932 -2599.3792 -2599.3792 -14389.096 -1346.2004 992.7982 -42813.885 -2599.3792 0 1788000 -2599.6362 -2599.6362 -77.036813 683.73789 142.41996 -1057.2683 -2599.6362 0 1788100 -2599.642 -2599.642 93.484392 58.565562 55.036803 166.85081 -2599.642 0 1788200 -2599.642 -2599.642 -134.05426 -205.36514 -20.281518 -176.51612 -2599.642 0 1788300 -2599.6421 -2599.6421 4.1815191 7.2643876 1.3135392 3.9666304 -2599.6421 0 1788400 -2599.6421 -2599.6421 -7.3768191 -13.38497 -4.9559251 -3.7895624 -2599.6421 0 1788500 -2599.6421 -2599.6421 -0.30372483 -0.7355493 0.045224918 -0.22085013 -2599.6421 0 1788600 -2599.6421 -2599.6421 0.0026057004 -0.007050054 0.032219758 -0.017352603 -2599.6421 0 1788700 -2599.6421 -2599.6421 0.00018665514 0.00033364843 0.00015226508 7.4051915e-05 -2599.6421 0 1788736 -2599.6421 -2599.6421 1.1254047e-05 -4.0035885e-06 -1.0190603e-05 4.7956332e-05 -2599.6421 0 Loop time of 3.49875 on 1 procs for 804 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 = -2599.37920709 -2599.64206177 -2599.64206177 Force two-norm initial, final = 30.2581 3.37115e-08 Force max component initial, final = 28.6498 3.2093e-08 Final line search alpha, max atom move = 1 3.2093e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4599 | 2.4599 | 2.4599 | 0.0 | 70.31 Neigh | 0.55277 | 0.55277 | 0.55277 | 0.0 | 15.80 Comm | 0.12569 | 0.12569 | 0.12569 | 0.0 | 3.59 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.03 Other | | 0.3592 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 239 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 : 1788736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788736 -2601.5848 -2601.5848 -14862.368 -3016.9496 1809.2844 -43379.439 -2601.5848 0 1788800 -2601.8512 -2601.8512 -1969.2261 -3147.2771 -1511.7044 -1248.6968 -2601.8512 0 1788900 -2601.8611 -2601.8611 36.908012 -160.89766 145.11957 126.50213 -2601.8611 0 1789000 -2601.8612 -2601.8612 171.72265 116.5884 179.60892 218.97063 -2601.8612 0 1789100 -2601.8613 -2601.8613 -48.646056 -65.480799 -28.373624 -52.083746 -2601.8613 0 1789200 -2601.8613 -2601.8613 -3.7400881 -2.080339 3.9597531 -13.099678 -2601.8613 0 1789300 -2601.8613 -2601.8613 -0.30194261 -0.52967008 -0.97510169 0.59894394 -2601.8613 0 1789400 -2601.8613 -2601.8613 0.24382354 0.13594182 0.28794537 0.30758342 -2601.8613 0 1789500 -2601.8613 -2601.8613 -0.07394408 -0.074929149 -0.10519965 -0.041703438 -2601.8613 0 1789532 -2601.8613 -2601.8613 -0.009540018 -0.022868815 -0.01112443 0.005373191 -2601.8613 0 Loop time of 3.12931 on 1 procs for 796 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 = -2601.58476919 -2601.86126371 -2601.86126371 Force two-norm initial, final = 30.7642 2.93617e-05 Force max component initial, final = 29.0098 1.52818e-05 Final line search alpha, max atom move = 1 1.52818e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1167 | 2.1167 | 2.1167 | 0.0 | 67.64 Neigh | 0.60628 | 0.60628 | 0.60628 | 0.0 | 19.37 Comm | 0.095338 | 0.095338 | 0.095338 | 0.0 | 3.05 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.03 Other | | 0.3098 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 216 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 : 1789532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789532 -2603.7748 -2603.7748 -14449.254 -5097.0092 3064.8437 -41315.598 -2603.7748 0 1789600 -2604.0237 -2604.0237 -590.3973 -4222.4243 2065.805 385.4273 -2604.0237 0 1789700 -2604.0301 -2604.0301 227.44173 538.68606 172.07001 -28.430891 -2604.0301 0 1789800 -2604.0304 -2604.0304 22.464487 18.246211 23.810411 25.336838 -2604.0304 0 1789900 -2604.0304 -2604.0304 49.695421 20.20762 39.722709 89.155933 -2604.0304 0 1790000 -2604.0304 -2604.0304 -3.9634997 14.331761 -11.545339 -14.676922 -2604.0304 0 1790100 -2604.0304 -2604.0304 7.5646364 5.8452874 3.8898495 12.958772 -2604.0304 0 1790200 -2604.0304 -2604.0304 -1.6094822 0.096373374 -2.480717 -2.4441031 -2604.0304 0 1790300 -2604.0304 -2604.0304 -2.48829 -2.5852161 -3.3116397 -1.5680141 -2604.0304 0 1790400 -2604.0304 -2604.0304 -0.0074008829 -0.0072524772 -0.0092598937 -0.0056902778 -2604.0304 0 1790500 -2604.0304 -2604.0304 9.3569267e-05 -0.00034037577 -0.00056713518 0.0011882188 -2604.0304 0 1790577 -2604.0304 -2604.0304 0.00034008233 0.00033844258 0.00040028851 0.00028151591 -2604.0304 0 Loop time of 4.78908 on 1 procs for 1045 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 = -2603.77482697 -2604.03041969 -2604.03041969 Force two-norm initial, final = 29.5229 4.08897e-07 Force max component initial, final = 27.612 2.67357e-07 Final line search alpha, max atom move = 1 2.67357e-07 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.501 | 3.501 | 3.501 | 0.0 | 73.10 Neigh | 0.55975 | 0.55975 | 0.55975 | 0.0 | 11.69 Comm | 0.19603 | 0.19603 | 0.19603 | 0.0 | 4.09 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.03 Other | | 0.5307 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 246 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 : 1790577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790577 -2605.7322 -2605.7322 -12957.219 -7474.6816 4788.025 -36185.001 -2605.7322 0 1790600 -2605.9005 -2605.9005 2062.5118 -2839.3382 1875.5647 7151.309 -2605.9005 0 1790700 -2605.924 -2605.924 -756.65023 -808.008 -71.595371 -1390.3473 -2605.924 0 1790800 -2605.9247 -2605.9247 -16.671314 -19.462679 -18.494841 -12.056422 -2605.9247 0 1790900 -2605.9247 -2605.9247 -281.92755 -130.18336 -430.94707 -284.65222 -2605.9247 0 1791000 -2605.9247 -2605.9247 -0.16739786 4.4495638 -1.4315878 -3.5201695 -2605.9247 0 1791100 -2605.9247 -2605.9247 -0.068903789 -1.0731856 2.4705558 -1.6040815 -2605.9247 0 1791200 -2605.9247 -2605.9247 -0.27422784 -0.6484875 -0.081864882 -0.092331129 -2605.9247 0 1791300 -2605.9247 -2605.9247 -0.02089167 -0.078842226 -0.06051631 0.076683527 -2605.9247 0 1791355 -2605.9247 -2605.9247 -0.010748131 -0.015502004 -0.006555748 -0.010186641 -2605.9247 0 Loop time of 3.15593 on 1 procs for 778 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 = -2605.73222077 -2605.92467379 -2605.92467379 Force two-norm initial, final = 26.2891 2.03553e-05 Force max component initial, final = 24.169 1.0349e-05 Final line search alpha, max atom move = 1 1.0349e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1412 | 2.1412 | 2.1412 | 0.0 | 67.85 Neigh | 0.56185 | 0.56185 | 0.56185 | 0.0 | 17.80 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 4.57 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.03 Other | | 0.3075 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 209 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 : 1791355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791355 -2607.1945 -2607.1945 -9766.7169 -10203.333 7008.2822 -26105.1 -2607.1945 0 1791400 -2607.2896 -2607.2896 -275.06744 -1327.1462 -2889.2062 3391.1501 -2607.2896 0 1791500 -2607.2947 -2607.2947 123.13771 164.72326 132.50195 72.18793 -2607.2947 0 1791600 -2607.2948 -2607.2948 -4.8929694 -6.6130602 -7.0248936 -1.0409546 -2607.2948 0 1791700 -2607.2949 -2607.2949 -28.549777 -22.210046 9.0079677 -72.447251 -2607.2949 0 1791800 -2607.2949 -2607.2949 -0.80273418 -2.7527181 -0.81069191 1.1552075 -2607.2949 0 1791900 -2607.2949 -2607.2949 -0.21683145 0.48505325 -0.72749983 -0.40804777 -2607.2949 0 1792000 -2607.2949 -2607.2949 -0.039745799 -0.042417916 -0.10951855 0.032699071 -2607.2949 0 1792061 -2607.2949 -2607.2949 0.34219928 0.39798182 0.26221243 0.36640358 -2607.2949 0 Loop time of 2.74218 on 1 procs for 706 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 = -2607.1945306 -2607.29485677 -2607.29485677 Force two-norm initial, final = 20.2706 0.000402087 Force max component initial, final = 17.4278 0.000265632 Final line search alpha, max atom move = 1 0.000265632 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9223 | 1.9223 | 1.9223 | 0.0 | 70.10 Neigh | 0.50333 | 0.50333 | 0.50333 | 0.0 | 18.36 Comm | 0.070193 | 0.070193 | 0.070193 | 0.0 | 2.56 Output | 0.015838 | 0.015838 | 0.015838 | 0.0 | 0.58 Modify | 0.016374 | 0.016374 | 0.016374 | 0.0 | 0.60 Other | | 0.2142 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 200 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 : 1792061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792061 -2607.944 -2607.944 -4766.3751 -10834.456 9391.0063 -12855.676 -2607.944 0 1792100 -2607.9678 -2607.9678 253.0719 175.99509 519.0952 64.125411 -2607.9678 0 1792200 -2607.9695 -2607.9695 -45.448441 -76.713583 -61.748735 2.1169961 -2607.9695 0 1792300 -2607.9695 -2607.9695 2.0200436 0.69249842 3.5795044 1.7881279 -2607.9695 0 1792400 -2607.9695 -2607.9695 2.8722387 9.4037185 4.7359906 -5.5229932 -2607.9695 0 1792500 -2607.9695 -2607.9695 -6.3729485 -7.666842 -5.3143918 -6.1376117 -2607.9695 0 1792600 -2607.9695 -2607.9695 0.74373708 1.2532394 1.2197816 -0.2418097 -2607.9695 0 1792700 -2607.9695 -2607.9695 -0.11636189 0.22161703 -0.16971714 -0.40098558 -2607.9695 0 1792726 -2607.9695 -2607.9695 -0.034724901 0.053970229 0.11217855 -0.27032348 -2607.9695 0 Loop time of 2.88919 on 1 procs for 665 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 = -2607.94403521 -2607.96951385 -2607.96951385 Force two-norm initial, final = 13.2293 0.00027865 Force max component initial, final = 8.57953 0.000180417 Final line search alpha, max atom move = 1 0.000180417 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1564 | 2.1564 | 2.1564 | 0.0 | 74.64 Neigh | 0.29567 | 0.29567 | 0.29567 | 0.0 | 10.23 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 3.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.03 Other | | 0.3253 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 130 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 : 1792726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792726 -2607.9519 -2607.9519 132.53772 -11053.859 11111.588 339.88435 -2607.9519 0 1792800 -2607.9539 -2607.9539 -15.190832 -29.175807 -3.3335534 -13.063136 -2607.9539 0 1792900 -2607.9539 -2607.9539 2.5833328 3.0298027 1.7139865 3.006209 -2607.9539 0 1793000 -2607.9539 -2607.9539 0.42422603 0.66704915 0.5159992 0.089629746 -2607.9539 0 1793092 -2607.9539 -2607.9539 -0.05466035 0.12138817 -0.003462 -0.28190722 -2607.9539 0 Loop time of 1.58068 on 1 procs for 366 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.95187356 -2607.95391652 -2607.95391652 Force two-norm initial, final = 10.4612 0.00020702 Force max component initial, final = 7.41441 0.000188108 Final line search alpha, max atom move = 1 0.000188108 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 72.71 Neigh | 0.15436 | 0.15436 | 0.15436 | 0.0 | 9.77 Comm | 0.090943 | 0.090943 | 0.090943 | 0.0 | 5.75 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.03 Other | | 0.1855 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 30 Dangerous builds = 18 All done Total wall time: 1:28:28 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 0 0) to (4.07611 2.35334 111.447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43481 4.70668 5.76448 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2558.2136 -2558.2136 344919.13 -27222.752 -27222.752 1089202.9 -2558.2136 0 100 -2597.7406 -2597.7406 1574.6476 2196.1778 5462.9763 -2935.2112 -2597.7406 0 200 -2597.9155 -2597.9155 830.67388 -284.82211 2446.0713 330.77245 -2597.9155 0 300 -2597.9914 -2597.9914 509.21269 983.92243 1436.3473 -892.63167 -2597.9914 0 400 -2597.9944 -2597.9944 -6.1495198 -73.160173 451.32723 -396.61562 -2597.9944 0 500 -2597.9962 -2597.9962 -105.94303 -298.58674 -73.677464 54.435126 -2597.9962 0 600 -2601.4303 -2601.4303 -63196.418 -177372.21 -45535.408 33318.362 -2601.4303 0 700 -2605.4865 -2605.4865 -10692.083 -10689.811 -16295.102 -5091.3344 -2605.4865 0 800 -2606.8514 -2606.8514 -1266.9875 624.05833 -3988.2889 -436.7318 -2606.8514 0 900 -2607.001 -2607.001 -6912.0182 -11693.801 -3801.8806 -5240.3728 -2607.001 0 1000 -2607.2622 -2607.2622 -924.72476 -103.37843 -1921.8338 -748.96202 -2607.2622 0 1100 -2607.3733 -2607.3733 1001.1077 2763.4422 -507.8091 747.68986 -2607.3733 0 1200 -2607.4065 -2607.4065 145.38114 -524.55931 1644.8481 -684.14535 -2607.4065 0 1300 -2607.4233 -2607.4233 -1391.3742 -2724.6656 -1413.0822 -36.374862 -2607.4233 0 1400 -2607.4335 -2607.4335 245.68492 -75.538714 497.72693 314.86655 -2607.4335 0 1500 -2607.4507 -2607.4507 -438.60041 -1046.0193 -325.25702 55.475127 -2607.4507 0 1600 -2607.451 -2607.451 -7.8879424 -1.5540798 9.2025824 -31.31233 -2607.451 0 1700 -2607.4513 -2607.4513 -187.26414 -181.91447 -381.27272 1.3947774 -2607.4513 0 1800 -2607.4514 -2607.4514 8.7357136 81.518026 -10.818911 -44.491974 -2607.4514 0 1900 -2607.4514 -2607.4514 -33.48349 -18.380146 -31.556934 -50.513391 -2607.4514 0 2000 -2607.4514 -2607.4514 -12.242846 0.11512889 -13.458286 -23.385382 -2607.4514 0 2100 -2607.4514 -2607.4514 -49.323375 -24.080202 -35.723689 -88.166235 -2607.4514 0 2200 -2607.4514 -2607.4514 -5.08049 -1.0100668 -13.101395 -1.1300085 -2607.4514 0 2300 -2607.4515 -2607.4515 1.0389406 3.0865609 -10.938225 10.968486 -2607.4515 0 2400 -2607.4515 -2607.4515 -0.6196519 0.9098416 -0.34111127 -2.427686 -2607.4515 0 2480 -2607.4515 -2607.4515 0.6355346 0.97014417 0.6354068 0.30105283 -2607.4515 0 Loop time of 12.1888 on 1 procs for 2480 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 = -2558.21364962 -2607.45145375 -2607.45145375 Force two-norm initial, final = 819.557 0.00119571 Force max component initial, final = 726.768 0.000648866 Final line search alpha, max atom move = 1 0.000648866 Iterations, force evaluations = 2480 4953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0282 | 7.0282 | 7.0282 | 0.0 | 57.66 Neigh | 3.7211 | 3.7211 | 3.7211 | 0.0 | 30.53 Comm | 0.46465 | 0.46465 | 0.46465 | 0.0 | 3.81 Output | 0.015455 | 0.015455 | 0.015455 | 0.0 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9593 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1293 Dangerous builds = 731 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480 -2557.9232 -2557.9232 343164.2 71573.529 -123140.73 1081059.8 -2557.9232 0 2500 -2595.1022 -2595.1022 -76734.001 -51695.422 -152427.6 -26078.98 -2595.1022 0 2600 -2597.0243 -2597.0243 -7873.0354 -3442.7107 -20276.121 99.725626 -2597.0243 0 2700 -2597.1587 -2597.1587 1075.5148 1784.494 736.31711 705.73326 -2597.1587 0 2800 -2602.9513 -2602.9513 35913.058 21692.742 16842.943 69203.488 -2602.9513 0 2900 -2605.2148 -2605.2148 1668.8136 1117.4827 2357.9385 1531.0196 -2605.2148 0 3000 -2607.2652 -2607.2652 -3184.8834 -2552.0337 -2849.8248 -4152.7916 -2607.2652 0 3100 -2607.6229 -2607.6229 853.23262 877.7048 -25.358212 1707.3513 -2607.6229 0 3200 -2607.9677 -2607.9677 3002.1251 -343.36235 7212.3086 2137.4292 -2607.9677 0 3300 -2608.0291 -2608.0291 386.40171 227.68019 393.02228 538.50267 -2608.0291 0 3400 -2608.0359 -2608.0359 -69.857069 -46.337483 -60.580186 -102.65354 -2608.0359 0 3500 -2608.0378 -2608.0378 137.30985 107.60184 476.09213 -171.76442 -2608.0378 0 3600 -2608.0389 -2608.0389 -244.8296 -270.21843 -116.65668 -347.61369 -2608.0389 0 3700 -2608.0397 -2608.0397 -65.139046 254.12173 -393.31533 -56.223535 -2608.0397 0 3800 -2608.04 -2608.04 77.084823 63.385845 340.25109 -172.38247 -2608.04 0 3900 -2608.0402 -2608.0402 5.3506618 20.439877 -9.8984511 5.5105595 -2608.0402 0 4000 -2608.0404 -2608.0404 -31.214688 -30.305073 -44.486814 -18.852177 -2608.0404 0 4100 -2608.0404 -2608.0404 -8.993549 9.2915532 -22.18481 -14.08739 -2608.0404 0 4200 -2608.0404 -2608.0404 0.19410691 2.6746775 -0.65681904 -1.4355378 -2608.0404 0 4300 -2608.0404 -2608.0404 2.5796824 -12.655012 22.174333 -1.7802736 -2608.0404 0 4400 -2608.0404 -2608.0404 7.0233812 6.904167 0.62762043 13.538356 -2608.0404 0 4417 -2608.0404 -2608.0404 -0.78774822 -1.0517601 -0.40124838 -0.91023615 -2608.0404 0 Loop time of 9.32132 on 1 procs for 1937 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 = -2557.92315188 -2608.04043678 -2608.04043678 Force two-norm initial, final = 817.496 0.00163687 Force max component initial, final = 721.434 0.000700223 Final line search alpha, max atom move = 1 0.000700223 Iterations, force evaluations = 1937 3869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.72 | 5.72 | 5.72 | 0.0 | 61.36 Neigh | 2.4732 | 2.4732 | 2.4732 | 0.0 | 26.53 Comm | 0.40705 | 0.40705 | 0.40705 | 0.0 | 4.37 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7205 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 899 Dangerous builds = 504 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4417 -2608.032 -2608.032 60.956251 -1816.7328 1836.5309 163.07063 -2608.032 0 4500 -2608.0321 -2608.0321 -0.72695855 -1.4119808 -1.638398 0.86950313 -2608.0321 0 4600 -2608.0321 -2608.0321 0.099036179 0.060937306 0.22940688 0.006764351 -2608.0321 0 4604 -2608.0321 -2608.0321 -0.13851294 -0.010400499 -0.071690364 -0.33344794 -2608.0321 0 Loop time of 0.633472 on 1 procs for 187 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 = -2608.03203476 -2608.03209363 -2608.03209363 Force two-norm initial, final = 1.72762 0.000289196 Force max component initial, final = 1.22544 0.000222496 Final line search alpha, max atom move = 1 0.000222496 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45406 | 0.45406 | 0.45406 | 0.0 | 71.68 Neigh | 0.046231 | 0.046231 | 0.046231 | 0.0 | 7.30 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 2.71 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.04 Other | | 0.1157 | | | 18.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4604 -2608.0076 -2608.0076 180.2137 -1794.4447 1856.8462 478.23955 -2608.0076 0 4700 -2608.0076 -2608.0076 3.6451924 -1.2674468 5.4060821 6.796942 -2608.0076 0 4800 -2608.0076 -2608.0076 0.28980425 1.5000499 -1.6769336 1.0462965 -2608.0076 0 4900 -2608.0076 -2608.0076 -0.016252693 -0.14335666 0.035659738 0.058938844 -2608.0076 0 4977 -2608.0076 -2608.0076 0.023266775 -0.048184017 0.038884533 0.07909981 -2608.0076 0 Loop time of 1.37368 on 1 procs for 373 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 = -2608.00755631 -2608.00764285 -2608.00764285 Force two-norm initial, final = 1.75626 9.09995e-05 Force max component initial, final = 1.239 5.27799e-05 Final line search alpha, max atom move = 1 5.27799e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 79.86 Neigh | 0.11826 | 0.11826 | 0.11826 | 0.0 | 8.61 Comm | 0.044447 | 0.044447 | 0.044447 | 0.0 | 3.24 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.03 Other | | 0.1135 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4977 -2607.9679 -2607.9679 292.57727 -1769.6959 1871.9294 775.49832 -2607.9679 0 5000 -2607.968 -2607.968 86.493081 169.29072 153.44106 -63.252536 -2607.968 0 5100 -2607.968 -2607.968 10.218783 21.456272 -6.1594372 15.359515 -2607.968 0 5200 -2607.968 -2607.968 -0.73249489 -0.21621819 -1.7264693 -0.2547972 -2607.968 0 5300 -2607.968 -2607.968 -0.060795626 -0.058679652 -0.13454887 0.010841643 -2607.968 0 5400 -2607.968 -2607.968 0.0019411 0.020131599 -0.027682993 0.013374694 -2607.968 0 5500 -2607.968 -2607.968 1.0242886e-05 2.0136318e-05 9.8392704e-06 7.5306958e-07 -2607.968 0 5581 -2607.968 -2607.968 -3.180492e-07 -5.7607646e-07 -3.102218e-07 -6.7849349e-08 -2607.968 0 Loop time of 2.1324 on 1 procs for 604 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 = -2607.9678669 -2607.96800424 -2607.96800424 Force two-norm initial, final = 1.80515 5.61396e-10 Force max component initial, final = 1.24907 3.84416e-10 Final line search alpha, max atom move = 1 3.84416e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5718 | 1.5718 | 1.5718 | 0.0 | 73.71 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 6.31 Comm | 0.068154 | 0.068154 | 0.068154 | 0.0 | 3.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.03 Other | | 0.3569 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5581 -2607.914 -2607.914 397.88902 -1741.6715 1881.8644 1053.4742 -2607.914 0 5600 -2607.9141 -2607.9141 -8.2650118 141.03044 -170.96447 5.1389932 -2607.9141 0 5700 -2607.9142 -2607.9142 1.5520222 -5.5650809 2.790077 7.4310706 -2607.9142 0 5800 -2607.9142 -2607.9142 0.048674472 0.23007887 -0.52283663 0.43878117 -2607.9142 0 5900 -2607.9142 -2607.9142 -0.091932303 0.44101409 -0.21994906 -0.49686193 -2607.9142 0 5949 -2607.9142 -2607.9142 0.21327807 0.24994633 0.053044522 0.33684334 -2607.9142 0 Loop time of 1.42402 on 1 procs for 368 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 = -2607.91395055 -2607.91415688 -2607.91415688 Force two-norm initial, final = 1.86772 0.000285801 Force max component initial, final = 1.25571 0.000224764 Final line search alpha, max atom move = 1 0.000224764 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 75.60 Neigh | 0.15564 | 0.15564 | 0.15564 | 0.0 | 10.93 Comm | 0.11378 | 0.11378 | 0.11378 | 0.0 | 7.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.03 Other | | 0.07753 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5949 -2607.8468 -2607.8468 496.21941 -1710.6168 1886.9711 1312.3039 -2607.8468 0 6000 -2607.8471 -2607.8471 -12.949956 -27.090084 -11.281193 -0.47859127 -2607.8471 0 6100 -2607.8471 -2607.8471 0.56778594 2.2537066 -0.14478275 -0.40556601 -2607.8471 0 6200 -2607.8471 -2607.8471 2.311756 1.9937805 2.904804 2.0366835 -2607.8471 0 6300 -2607.8471 -2607.8471 0.15769903 0.1732785 0.17326196 0.12655663 -2607.8471 0 6388 -2607.8471 -2607.8471 0.077774925 0.10405733 0.04887034 0.080397105 -2607.8471 0 Loop time of 1.71636 on 1 procs for 439 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 = -2607.8468347 -2607.84712358 -2607.84712358 Force two-norm initial, final = 1.93873 9.39934e-05 Force max component initial, final = 1.25913 6.94393e-05 Final line search alpha, max atom move = 1 6.94393e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3422 | 1.3422 | 1.3422 | 0.0 | 78.20 Neigh | 0.182 | 0.182 | 0.182 | 0.0 | 10.60 Comm | 0.067238 | 0.067238 | 0.067238 | 0.0 | 3.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.03 Other | | 0.1242 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6388 -2607.7676 -2607.7676 586.73653 -1677.4813 1887.2238 1550.4671 -2607.7676 0 6400 -2607.7679 -2607.7679 242.97154 -209.25928 544.99599 393.1779 -2607.7679 0 6500 -2607.768 -2607.768 -2.7061892 14.115775 3.4855699 -25.719913 -2607.768 0 6600 -2607.768 -2607.768 -1.5833205 0.064595858 -2.7633358 -2.0512215 -2607.768 0 6700 -2607.768 -2607.768 -0.33658619 -0.48491595 -0.22811512 -0.29672749 -2607.768 0 6800 -2607.768 -2607.768 0.18970779 0.27477711 0.096643411 0.19770283 -2607.768 0 6900 -2607.768 -2607.768 0.0015375656 0.0032709097 -0.0019890536 0.0033308407 -2607.768 0 7000 -2607.768 -2607.768 1.0346626e-05 -3.0362417e-05 -3.1471642e-06 6.454946e-05 -2607.768 0 7046 -2607.768 -2607.768 -1.1413603e-05 -1.6796038e-05 -1.6174101e-05 -1.2706703e-06 -2607.768 0 Loop time of 2.2683 on 1 procs for 658 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 = -2607.76757535 -2607.76795598 -2607.76795598 Force two-norm initial, final = 2.01339 1.65341e-08 Force max component initial, final = 1.25932 1.12085e-08 Final line search alpha, max atom move = 1 1.12085e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8058 | 1.8058 | 1.8058 | 0.0 | 79.61 Neigh | 0.20936 | 0.20936 | 0.20936 | 0.0 | 9.23 Comm | 0.087526 | 0.087526 | 0.087526 | 0.0 | 3.86 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.1646 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7046 -2607.6772 -2607.6772 669.69721 -1642.1625 1882.7937 1768.4604 -2607.6772 0 7100 -2607.6777 -2607.6777 90.540195 101.98941 131.67204 37.959136 -2607.6777 0 7200 -2607.6777 -2607.6777 8.4838492 9.0460283 3.3957792 13.00974 -2607.6777 0 7300 -2607.6777 -2607.6777 0.34911905 0.90117697 1.5786216 -1.4324414 -2607.6777 0 7400 -2607.6777 -2607.6777 0.025493495 0.08653907 -0.010060589 2.0036284e-06 -2607.6777 0 7500 -2607.6777 -2607.6777 0.006325307 0.076777247 -0.083218425 0.025417099 -2607.6777 0 7600 -2607.6777 -2607.6777 -0.00040883997 0.0025521149 -0.0006800048 -0.0030986301 -2607.6777 0 7700 -2607.6777 -2607.6777 1.1171651e-06 -4.0365986e-06 1.0367051e-05 -2.9789568e-06 -2607.6777 0 7800 -2607.6777 -2607.6777 3.8585949e-06 5.3235416e-06 1.267215e-06 4.985028e-06 -2607.6777 0 7842 -2607.6777 -2607.6777 2.6692568e-07 2.8037899e-07 2.6038452e-07 2.6001351e-07 -2607.6777 0 Loop time of 2.58122 on 1 procs for 796 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 = -2607.67724336 -2607.67772068 -2607.67772068 Force two-norm initial, final = 2.08798 3.78428e-10 Force max component initial, final = 1.25639 1.87109e-10 Final line search alpha, max atom move = 1 1.87109e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 79.50 Neigh | 0.19495 | 0.19495 | 0.19495 | 0.0 | 7.55 Comm | 0.091237 | 0.091237 | 0.091237 | 0.0 | 3.53 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.03 Other | | 0.2419 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7842 -2607.5769 -2607.5769 745.06363 -1604.9199 1873.9707 1966.14 -2607.5769 0 7900 -2607.5775 -2607.5775 5.7710851 26.732444 -3.3645296 -6.0546593 -2607.5775 0 8000 -2607.5775 -2607.5775 -20.526118 -4.4901589 -10.273713 -46.814482 -2607.5775 0 8100 -2607.5775 -2607.5775 -0.04175235 -0.98047941 0.36373628 0.49148607 -2607.5775 0 8200 -2607.5775 -2607.5775 -0.022911328 -0.20242661 0.11559086 0.018101763 -2607.5775 0 8300 -2607.5775 -2607.5775 -0.00075259999 -0.006228845 0.010235219 -0.0062641736 -2607.5775 0 8400 -2607.5775 -2607.5775 -3.3209947e-05 -0.00018714744 -0.00037061371 0.00045813131 -2607.5775 0 8500 -2607.5775 -2607.5775 -2.3585935e-06 8.6453331e-06 3.5068029e-06 -1.9227917e-05 -2607.5775 0 8555 -2607.5775 -2607.5775 -2.6899695e-07 -1.3422257e-07 1.7596188e-06 -2.4323871e-06 -2607.5775 0 Loop time of 2.71049 on 1 procs for 713 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 = -2607.57691135 -2607.5774867 -2607.5774867 Force two-norm initial, final = 2.15962 5.22175e-09 Force max component initial, final = 1.31203 1.62315e-09 Final line search alpha, max atom move = 1 1.62315e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1693 | 2.1693 | 2.1693 | 0.0 | 80.03 Neigh | 0.14867 | 0.14867 | 0.14867 | 0.0 | 5.49 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 5.43 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.03 Other | | 0.2443 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8555 -2607.4676 -2607.4676 812.78105 -1566.157 1860.9269 2143.5733 -2607.4676 0 8600 -2607.4683 -2607.4683 -77.443336 -8.4912658 -117.80917 -106.02957 -2607.4683 0 8700 -2607.4683 -2607.4683 -12.742129 -19.873662 -20.415816 2.0630917 -2607.4683 0 8800 -2607.4683 -2607.4683 -0.89686631 -1.0714711 -0.88466111 -0.73446672 -2607.4683 0 8900 -2607.4683 -2607.4683 -0.4979483 -0.46594563 -0.57482193 -0.45307734 -2607.4683 0 8913 -2607.4683 -2607.4683 -1.0326658 -1.3430069 -0.80889693 -0.94609345 -2607.4683 0 Loop time of 1.31644 on 1 procs for 358 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 = -2607.4676427 -2607.46831423 -2607.46831423 Force two-norm initial, final = 2.22615 0.00122395 Force max component initial, final = 1.43047 0.000896289 Final line search alpha, max atom move = 1 0.000896289 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89478 | 0.89478 | 0.89478 | 0.0 | 67.97 Neigh | 0.27195 | 0.27195 | 0.27195 | 0.0 | 20.66 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 3.01 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.03 Other | | 0.1095 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 8913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8913 -2607.3505 -2607.3505 871.91203 -1527.4947 1843.0954 2300.1354 -2607.3505 0 9000 -2607.3512 -2607.3512 -3.117009 1.4119862 6.0921976 -16.855211 -2607.3512 0 9100 -2607.3512 -2607.3512 0.56555938 -0.35006565 -9.3819905 11.428734 -2607.3512 0 9200 -2607.3512 -2607.3512 0.33430073 0.60090362 0.26651481 0.13548377 -2607.3512 0 9300 -2607.3512 -2607.3512 -0.38367676 -0.43793146 0.018370489 -0.7314693 -2607.3512 0 9400 -2607.3512 -2607.3512 0.00017958736 0.002629582 0.0010695022 -0.0031603221 -2607.3512 0 9500 -2607.3512 -2607.3512 9.8296013e-05 0.00018002209 4.6052061e-05 6.8813883e-05 -2607.3512 0 9600 -2607.3512 -2607.3512 -1.5825659e-07 -2.6191374e-06 -1.0151091e-06 3.1594768e-06 -2607.3512 0 9671 -2607.3512 -2607.3512 -1.6424396e-06 -3.5748247e-06 7.5049403e-07 -2.1029881e-06 -2607.3512 0 Loop time of 3.04779 on 1 procs for 758 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 = -2607.35048173 -2607.35124497 -2607.35124497 Force two-norm initial, final = 2.28572 2.83909e-09 Force max component initial, final = 1.53499 2.38581e-09 Final line search alpha, max atom move = 1 2.38581e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4034 | 2.4034 | 2.4034 | 0.0 | 78.86 Neigh | 0.223 | 0.223 | 0.223 | 0.0 | 7.32 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 3.32 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.03 Other | | 0.3189 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9671 -2607.2264 -2607.2264 925.70883 -1485.1544 1823.1543 2439.1266 -2607.2264 0 9700 -2607.2272 -2607.2272 19.959339 126.81926 13.202764 -80.144006 -2607.2272 0 9800 -2607.2273 -2607.2273 -2.6670504 -2.3390615 -1.262604 -4.3994856 -2607.2273 0 9900 -2607.2273 -2607.2273 -3.6949604 -5.7119983 1.4419671 -6.8148499 -2607.2273 0 10000 -2607.2273 -2607.2273 -0.01137159 -0.6274575 0.91719677 -0.32385403 -2607.2273 0 10100 -2607.2273 -2607.2273 -0.023662285 0.0075148103 -0.040413429 -0.038088236 -2607.2273 0 10200 -2607.2273 -2607.2273 -0.00040472536 -0.0017984202 0.00043361104 0.00015063303 -2607.2273 0 10269 -2607.2273 -2607.2273 3.2958608e-06 -1.2427831e-05 3.6922027e-06 1.862321e-05 -2607.2273 0 Loop time of 2.29381 on 1 procs for 598 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 = -2607.22644589 -2607.22729395 -2607.22729395 Force two-norm initial, final = 2.33821 1.89536e-08 Force max component initial, final = 1.62779 1.24284e-08 Final line search alpha, max atom move = 1 1.24284e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.761 | 1.761 | 1.761 | 0.0 | 76.77 Neigh | 0.17076 | 0.17076 | 0.17076 | 0.0 | 7.44 Comm | 0.070133 | 0.070133 | 0.070133 | 0.0 | 3.06 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.04 Other | | 0.2909 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10269 -2607.0966 -2607.0966 1034.2441 -1295.6346 1830.5781 2567.7888 -2607.0966 0 10300 -2607.0974 -2607.0974 -294.54275 -77.572063 -746.60765 -59.448541 -2607.0974 0 10400 -2607.0975 -2607.0975 43.415311 60.845606 8.7252807 60.675047 -2607.0975 0 10500 -2607.0975 -2607.0975 0.06804522 -0.15398563 0.37850759 -0.020386294 -2607.0975 0 10522 -2607.0975 -2607.0975 0.31202591 0.46542775 0.14936693 0.32128306 -2607.0975 0 Loop time of 1.11504 on 1 procs for 253 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 = -2607.0965968 -2607.09752494 -2607.09752494 Force two-norm initial, final = 2.35997 0.000544014 Force max component initial, final = 1.7137 0.000310641 Final line search alpha, max atom move = 1 0.000310641 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77467 | 0.77467 | 0.77467 | 0.0 | 69.47 Neigh | 0.19697 | 0.19697 | 0.19697 | 0.0 | 17.66 Comm | 0.082593 | 0.082593 | 0.082593 | 0.0 | 7.41 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.03 Other | | 0.06041 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10522 -2606.9619 -2606.9619 1009.6772 -1401.6432 1771.2449 2659.4299 -2606.9619 0 10600 -2606.9629 -2606.9629 -99.071709 -290.94644 -134.90878 128.6401 -2606.9629 0 10700 -2606.9629 -2606.9629 -1.6574359 -2.1171499 -1.1885669 -1.6665908 -2606.9629 0 10800 -2606.9629 -2606.9629 0.23577722 0.54872894 -1.6283209 1.7869236 -2606.9629 0 10900 -2606.9629 -2606.9629 0.037762933 0.10959004 -0.15328377 0.15698253 -2606.9629 0 11000 -2606.9629 -2606.9629 -1.8017928e-05 -4.7392531e-05 5.3480131e-05 -6.0141385e-05 -2606.9629 0 11044 -2606.9629 -2606.9629 -7.7797165e-05 -8.0735404e-05 -6.383539e-05 -8.8820702e-05 -2606.9629 0 Loop time of 2.2175 on 1 procs for 522 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 = -2606.96190396 -2606.96289558 -2606.96289558 Force two-norm initial, final = 2.41722 9.13687e-08 Force max component initial, final = 1.77492 5.9279e-08 Final line search alpha, max atom move = 1 5.9279e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6884 | 1.6884 | 1.6884 | 0.0 | 76.14 Neigh | 0.17064 | 0.17064 | 0.17064 | 0.0 | 7.70 Comm | 0.14229 | 0.14229 | 0.14229 | 0.0 | 6.42 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.03 Other | | 0.2154 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 97 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 : 11044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11044 -2606.8235 -2606.8235 1229.8009 -1058.1663 1751.2711 2996.2979 -2606.8235 0 11100 -2606.8246 -2606.8246 -328.47749 -254.71277 -305.34605 -425.37365 -2606.8246 0 11200 -2606.8246 -2606.8246 -13.922497 -19.553087 -5.8834543 -16.330949 -2606.8246 0 11300 -2606.8246 -2606.8246 -1.7350798 -2.7435669 -1.7208661 -0.74080633 -2606.8246 0 11400 -2606.8246 -2606.8246 0.084972127 0.063674517 0.44776699 -0.25652512 -2606.8246 0 11500 -2606.8246 -2606.8246 -0.011488705 -0.0017541269 -0.01520578 -0.017506209 -2606.8246 0 11600 -2606.8246 -2606.8246 -1.0557134e-05 -0.00012034054 0.00012430378 -3.5634642e-05 -2606.8246 0 11603 -2606.8246 -2606.8246 5.4576255e-06 1.5179931e-05 6.0091085e-06 -4.8161636e-06 -2606.8246 0 Loop time of 1.73827 on 1 procs for 559 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 = -2606.82353178 -2606.82464075 -2606.82464075 Force two-norm initial, final = 2.51385 3.01088e-08 Force max component initial, final = 1.99981 1.01322e-08 Final line search alpha, max atom move = 1 1.01322e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 71.72 Neigh | 0.20187 | 0.20187 | 0.20187 | 0.0 | 11.61 Comm | 0.08478 | 0.08478 | 0.08478 | 0.0 | 4.88 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.04 Other | | 0.204 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11603 -2606.6821 -2606.6821 1065.2362 -1317.2766 1706.8081 2806.1772 -2606.6821 0 11700 -2606.6832 -2606.6832 -100.31792 -80.297952 -106.73968 -113.91612 -2606.6832 0 11800 -2606.6832 -2606.6832 -15.821679 21.855679 -38.755023 -30.565694 -2606.6832 0 11900 -2606.6832 -2606.6832 -0.94166473 -0.42095431 -1.3490478 -1.0549921 -2606.6832 0 12000 -2606.6832 -2606.6832 -0.043235589 0.026012916 -0.061277948 -0.094441734 -2606.6832 0 12100 -2606.6832 -2606.6832 -0.00025021206 -0.00031332984 -0.00022320942 -0.00021409693 -2606.6832 0 12200 -2606.6832 -2606.6832 -3.7905158e-06 -4.4186755e-06 -3.4477808e-06 -3.5050911e-06 -2606.6832 0 12300 -2606.6832 -2606.6832 -7.9036108e-08 3.6502013e-06 -2.9589585e-06 -9.2835107e-07 -2606.6832 0 12348 -2606.6832 -2606.6832 -3.9815477e-08 1.6317508e-07 -4.271868e-08 -2.3990283e-07 -2606.6832 0 Loop time of 2.87555 on 1 procs for 745 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 = -2606.68214974 -2606.68324188 -2606.68324188 Force two-norm initial, final = 2.45873 2.10482e-10 Force max component initial, final = 1.873 1.60123e-10 Final line search alpha, max atom move = 1 1.60123e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1942 | 2.1942 | 2.1942 | 0.0 | 76.31 Neigh | 0.24251 | 0.24251 | 0.24251 | 0.0 | 8.43 Comm | 0.092827 | 0.092827 | 0.092827 | 0.0 | 3.23 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.03 Other | | 0.3449 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 12348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12348 -2606.5383 -2606.5383 1084.8182 -1274.2863 1671.4003 2857.3408 -2606.5383 0 12400 -2606.5394 -2606.5394 84.92068 -27.140159 83.353986 198.54821 -2606.5394 0 12500 -2606.5394 -2606.5394 -9.1068284 -25.211989 14.801671 -16.910167 -2606.5394 0 12600 -2606.5394 -2606.5394 1.2261012 0.011499196 1.8586666 1.8081379 -2606.5394 0 12700 -2606.5394 -2606.5394 -1.0524651 -0.078789568 -0.98645114 -2.0921546 -2606.5394 0 12800 -2606.5394 -2606.5394 0.053292983 0.031593692 0.07103202 0.057253236 -2606.5394 0 12900 -2606.5394 -2606.5394 0.0020251129 -0.0073960105 0.010953116 0.0025182336 -2606.5394 0 13000 -2606.5394 -2606.5394 0.0017725762 0.0010183106 0.0010836174 0.0032158007 -2606.5394 0 13100 -2606.5394 -2606.5394 -1.9960285e-07 -1.1523605e-06 -4.1147345e-07 9.6502537e-07 -2606.5394 0 13179 -2606.5394 -2606.5394 -3.3438486e-07 -4.4195687e-07 -7.4291085e-07 1.8171316e-07 -2606.5394 0 Loop time of 3.73409 on 1 procs for 831 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 = -2606.53831792 -2606.53944444 -2606.53944444 Force two-norm initial, final = 2.46738 5.99914e-10 Force max component initial, final = 1.90721 4.95882e-10 Final line search alpha, max atom move = 1 4.95882e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7561 | 2.7561 | 2.7561 | 0.0 | 73.81 Neigh | 0.49291 | 0.49291 | 0.49291 | 0.0 | 13.20 Comm | 0.062061 | 0.062061 | 0.062061 | 0.0 | 1.66 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.03 Other | | 0.4218 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 136 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 : 13179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13179 -2606.393 -2606.393 1224.7246 -1105.1983 1809.8113 2969.5607 -2606.393 0 13200 -2606.394 -2606.394 -1105.0229 -2112.2364 -627.57603 -575.25622 -2606.394 0 13300 -2606.3942 -2606.3942 -3.7050797 6.4227973 -13.58148 -3.9565562 -2606.3942 0 13400 -2606.3942 -2606.3942 2.8822357 -3.2993685 -0.20702498 12.153101 -2606.3942 0 13500 -2606.3942 -2606.3942 -1.8830454 -3.4252524 0.20277019 -2.4266541 -2606.3942 0 13600 -2606.3942 -2606.3942 -0.01025388 0.10834538 0.070743305 -0.20985032 -2606.3942 0 13623 -2606.3942 -2606.3942 -0.010833232 -0.005963699 -0.0040628716 -0.022473125 -2606.3942 0 Loop time of 1.73726 on 1 procs for 444 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 = -2606.3929727 -2606.3941536 -2606.3941536 Force two-norm initial, final = 2.53631 1.94797e-05 Force max component initial, final = 1.98218 1.50007e-05 Final line search alpha, max atom move = 1 1.50007e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 74.47 Neigh | 0.21635 | 0.21635 | 0.21635 | 0.0 | 12.45 Comm | 0.097001 | 0.097001 | 0.097001 | 0.0 | 5.58 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.03 Other | | 0.1295 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13623 -2606.2469 -2606.2469 1106.2933 -1188.4783 1592.6443 2914.7138 -2606.2469 0 13700 -2606.2481 -2606.2481 -38.247613 -235.3014 96.900445 23.658118 -2606.2481 0 13800 -2606.2481 -2606.2481 0.96759086 -0.86259153 -0.18784476 3.9532089 -2606.2481 0 13900 -2606.2481 -2606.2481 0.08821105 -5.2219896 -1.840255 7.3268778 -2606.2481 0 14000 -2606.2481 -2606.2481 -0.0052622428 0.098790117 0.074785146 -0.18936199 -2606.2481 0 14100 -2606.2481 -2606.2481 -0.0067720699 -0.011745 -0.0049917813 -0.0035794285 -2606.2481 0 14200 -2606.2481 -2606.2481 9.5465165e-05 -0.00070985909 -0.00039204976 0.0013883043 -2606.2481 0 14300 -2606.2481 -2606.2481 0.00012589129 0.00014083251 0.0003577089 -0.00012086755 -2606.2481 0 14376 -2606.2481 -2606.2481 -1.0349492e-05 -1.0669156e-05 -1.1748208e-05 -8.6311124e-06 -2606.2481 0 Loop time of 2.29837 on 1 procs for 753 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 = -2606.2468847 -2606.24809116 -2606.24809116 Force two-norm initial, final = 2.45867 1.22157e-08 Force max component initial, final = 1.94565 7.84241e-09 Final line search alpha, max atom move = 1 7.84241e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6933 | 1.6933 | 1.6933 | 0.0 | 73.67 Neigh | 0.21808 | 0.21808 | 0.21808 | 0.0 | 9.49 Comm | 0.070853 | 0.070853 | 0.070853 | 0.0 | 3.08 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.04 Other | | 0.3151 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 108 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 : 14376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14376 -2606.1009 -2606.1009 1108.399 -1145.3075 1549.5481 2920.9564 -2606.1009 0 14400 -2606.102 -2606.102 279.13151 -51.219908 315.32942 573.28502 -2606.102 0 14500 -2606.1021 -2606.1021 -17.528587 12.044012 -8.9274655 -55.702307 -2606.1021 0 14600 -2606.1021 -2606.1021 -2.72493 5.4821113 -11.265692 -2.3912095 -2606.1021 0 14700 -2606.1021 -2606.1021 4.3123268 2.7535948 7.223153 2.9602326 -2606.1021 0 14800 -2606.1021 -2606.1021 -0.88305749 -1.2484389 0.59380941 -1.994543 -2606.1021 0 14900 -2606.1021 -2606.1021 -0.30052854 1.0305445 -0.98668501 -0.94544509 -2606.1021 0 15000 -2606.1021 -2606.1021 -0.41267098 -0.47303525 -0.27362651 -0.49135119 -2606.1021 0 15100 -2606.1021 -2606.1021 0.079682216 -0.038935324 0.14261342 0.13536855 -2606.1021 0 15200 -2606.1021 -2606.1021 0.00021519113 -0.0003852912 -0.00019792136 0.0012287859 -2606.1021 0 15300 -2606.1021 -2606.1021 1.3843886e-05 -0.00011754314 0.0002340597 -7.4984895e-05 -2606.1021 0 15400 -2606.1021 -2606.1021 3.2683465e-08 6.6496599e-07 7.6736891e-07 -1.3342845e-06 -2606.1021 0 15497 -2606.1021 -2606.1021 4.5285504e-07 3.9565223e-07 5.5922365e-07 4.0368925e-07 -2606.1021 0 Loop time of 3.78014 on 1 procs for 1121 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 = -2606.10092102 -2606.10208523 -2606.10208523 Force two-norm initial, final = 2.44089 7.37874e-10 Force max component initial, final = 1.9499 3.73319e-10 Final line search alpha, max atom move = 1 3.73319e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9459 | 2.9459 | 2.9459 | 0.0 | 77.93 Neigh | 0.20965 | 0.20965 | 0.20965 | 0.0 | 5.55 Comm | 0.16359 | 0.16359 | 0.16359 | 0.0 | 4.33 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.04 Other | | 0.4593 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15497 -2605.9553 -2605.9553 1359.7074 -966.14941 1520.907 3524.3647 -2605.9553 0 15500 -2605.9555 -2605.9555 1171.6943 639.29361 393.70282 2482.0866 -2605.9555 0 15600 -2605.9566 -2605.9566 -29.898388 -78.993495 1.3857543 -12.087423 -2605.9566 0 15700 -2605.9566 -2605.9566 -1.3156694 0.025165541 -1.2271453 -2.7450285 -2605.9566 0 15800 -2605.9566 -2605.9566 0.15413797 0.2899473 0.64775263 -0.47528604 -2605.9566 0 15900 -2605.9566 -2605.9566 0.053847874 0.057202441 -0.18251917 0.28686035 -2605.9566 0 16000 -2605.9566 -2605.9566 -0.051938267 -0.092211629 -0.071215648 0.007612476 -2605.9566 0 16100 -2605.9566 -2605.9566 0.0013155195 -0.042991198 -0.026697288 0.073635045 -2605.9566 0 16113 -2605.9566 -2605.9566 -0.0019890795 -0.0012810633 -0.0053190467 0.00063287145 -2605.9566 0 Loop time of 2.30894 on 1 procs for 616 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 = -2605.95533325 -2605.95662282 -2605.95662282 Force two-norm initial, final = 2.7377 1.00143e-05 Force max component initial, final = 2.35279 3.55099e-06 Final line search alpha, max atom move = 1 3.55099e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6962 | 1.6962 | 1.6962 | 0.0 | 73.46 Neigh | 0.28043 | 0.28043 | 0.28043 | 0.0 | 12.15 Comm | 0.085298 | 0.085298 | 0.085298 | 0.0 | 3.69 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.03 Other | | 0.2461 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16113 -2605.8112 -2605.8112 1099.7245 -1059.819 1461.2839 2897.7086 -2605.8112 0 16200 -2605.8123 -2605.8123 -0.14042527 13.849451 8.3409506 -22.611678 -2605.8123 0 16300 -2605.8123 -2605.8123 -0.88718498 3.4861012 1.4675635 -7.6152197 -2605.8123 0 16400 -2605.8123 -2605.8123 1.5643688 0.93122751 2.488291 1.2735878 -2605.8123 0 16500 -2605.8123 -2605.8123 0.031085686 0.18090844 -0.13209 0.044438617 -2605.8123 0 16501 -2605.8123 -2605.8123 -0.044466897 -0.044906798 -0.056646913 -0.031846979 -2605.8123 0 Loop time of 1.55628 on 1 procs for 388 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 = -2605.81119877 -2605.81233946 -2605.81233946 Force two-norm initial, final = 2.3847 6.19034e-05 Force max component initial, final = 1.93454 3.78187e-05 Final line search alpha, max atom move = 1 3.78187e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 75.60 Neigh | 0.1897 | 0.1897 | 0.1897 | 0.0 | 12.19 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 6.59 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.03 Other | | 0.08692 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16501 -2605.6684 -2605.6684 1090.0407 -1018.3146 1416.0015 2872.4354 -2605.6684 0 16600 -2605.6695 -2605.6695 -15.003963 -14.092872 -7.0354751 -23.883541 -2605.6695 0 16700 -2605.6695 -2605.6695 3.7419396 17.505767 -7.3711253 1.0911776 -2605.6695 0 16800 -2605.6695 -2605.6695 -1.192853 -1.6699916 -3.002739 1.0941716 -2605.6695 0 16900 -2605.6695 -2605.6695 0.28467371 0.25050535 0.86422976 -0.26071397 -2605.6695 0 16967 -2605.6695 -2605.6695 -0.27915359 -0.38539137 -0.43128057 -0.020788819 -2605.6695 0 Loop time of 1.8674 on 1 procs for 466 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 = -2605.66837924 -2605.66949687 -2605.66949687 Force two-norm initial, final = 2.34863 0.000409934 Force max component initial, final = 1.91773 0.000287943 Final line search alpha, max atom move = 1 0.000287943 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3307 | 1.3307 | 1.3307 | 0.0 | 71.26 Neigh | 0.22764 | 0.22764 | 0.22764 | 0.0 | 12.19 Comm | 0.076244 | 0.076244 | 0.076244 | 0.0 | 4.08 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.79 Other | | 0.2179 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16967 -2605.5275 -2605.5275 1076.3994 -977.51321 1369.3789 2837.3326 -2605.5275 0 17000 -2605.5285 -2605.5285 106.12787 -23.829808 183.28915 158.92426 -2605.5285 0 17100 -2605.5286 -2605.5286 0.42007373 1.072838 -13.853232 14.040615 -2605.5286 0 17200 -2605.5286 -2605.5286 1.6743201 1.5915947 0.040339436 3.3910262 -2605.5286 0 17300 -2605.5286 -2605.5286 0.51216483 -0.72431897 0.41713199 1.8436815 -2605.5286 0 17400 -2605.5286 -2605.5286 0.75156514 0.48599547 2.1486201 -0.3799201 -2605.5286 0 17500 -2605.5286 -2605.5286 0.31889737 0.64895222 0.18197049 0.12576939 -2605.5286 0 17600 -2605.5286 -2605.5286 0.41934629 0.6754791 0.10061817 0.48194161 -2605.5286 0 17700 -2605.5286 -2605.5286 0.1314014 -0.40936533 0.62953033 0.17403918 -2605.5286 0 17800 -2605.5286 -2605.5286 0.063941922 0.054453139 0.12484311 0.012529518 -2605.5286 0 17900 -2605.5286 -2605.5286 0.024983689 0.0024837751 -0.01589916 0.088366452 -2605.5286 0 18000 -2605.5286 -2605.5286 0.014710429 0.023373995 0.0041938351 0.016563457 -2605.5286 0 18100 -2605.5286 -2605.5286 -6.1106723e-06 -1.7436684e-05 4.0387487e-06 -4.9340813e-06 -2605.5286 0 18200 -2605.5286 -2605.5286 1.5107992e-08 -4.7070566e-09 4.8130586e-08 1.9004451e-09 -2605.5286 0 Loop time of 4.3507 on 1 procs for 1233 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 = -2605.52749247 -2605.52857986 -2605.52857986 Force two-norm initial, final = 2.30653 4.87668e-11 Force max component initial, final = 1.89436 3.21354e-11 Final line search alpha, max atom move = 1 3.21354e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4792 | 3.4792 | 3.4792 | 0.0 | 79.97 Neigh | 0.24005 | 0.24005 | 0.24005 | 0.0 | 5.52 Comm | 0.14036 | 0.14036 | 0.14036 | 0.0 | 3.23 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.03 Other | | 0.4894 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 18200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18200 -2605.389 -2605.389 1059.7957 -936.41862 1322.6933 2793.1123 -2605.389 0 18300 -2605.39 -2605.39 26.709485 34.24824 40.539282 5.3409328 -2605.39 0 18400 -2605.39 -2605.39 0.97206426 0.91549644 1.0580939 0.94260241 -2605.39 0 18500 -2605.39 -2605.39 0.51076986 0.22331406 -0.53058275 1.8395783 -2605.39 0 18600 -2605.39 -2605.39 0.24295318 0.0089231084 0.39554295 0.32439348 -2605.39 0 18700 -2605.39 -2605.39 -0.015740804 -0.020632673 -0.012607032 -0.013982708 -2605.39 0 18800 -2605.39 -2605.39 -0.0001445838 7.1136763e-05 -0.00016224284 -0.00034264532 -2605.39 0 18850 -2605.39 -2605.39 -6.3571722e-06 2.0945521e-06 -5.9392194e-06 -1.5226849e-05 -2605.39 0 Loop time of 2.09596 on 1 procs for 650 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 = -2605.38898253 -2605.39003375 -2605.39003375 Force two-norm initial, final = 2.25894 1.69202e-08 Force max component initial, final = 1.86491 1.01666e-08 Final line search alpha, max atom move = 1 1.01666e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5865 | 1.5865 | 1.5865 | 0.0 | 75.69 Neigh | 0.24621 | 0.24621 | 0.24621 | 0.0 | 11.75 Comm | 0.083183 | 0.083183 | 0.083183 | 0.0 | 3.97 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.1791 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 18850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18850 -2605.2533 -2605.2533 1039.7063 -896.15595 1274.8348 2740.4402 -2605.2533 0 18900 -2605.2542 -2605.2542 -339.95006 -403.24505 -306.60638 -309.99874 -2605.2542 0 19000 -2605.2543 -2605.2543 -2.2484246 -2.1208674 -3.2828583 -1.341548 -2605.2543 0 19100 -2605.2543 -2605.2543 -0.032837557 -0.26690629 0.36584996 -0.19745634 -2605.2543 0 19200 -2605.2543 -2605.2543 -0.43153033 -0.79403093 -0.18088248 -0.31967757 -2605.2543 0 19300 -2605.2543 -2605.2543 -0.0026148284 -0.0080066451 -0.018148625 0.018310785 -2605.2543 0 19400 -2605.2543 -2605.2543 0.018106629 -0.023136688 0.012639003 0.064817572 -2605.2543 0 19500 -2605.2543 -2605.2543 0.0011720344 0.0011723926 0.00086183261 0.0014818779 -2605.2543 0 19600 -2605.2543 -2605.2543 -1.4955486e-06 -2.0836604e-05 -1.6736335e-05 3.3086293e-05 -2605.2543 0 19700 -2605.2543 -2605.2543 -5.2185746e-07 -8.3548807e-07 -3.8546506e-07 -3.4461927e-07 -2605.2543 0 19723 -2605.2543 -2605.2543 -8.9243834e-08 -1.826562e-08 -1.9845577e-07 -5.1010113e-08 -2605.2543 0 Loop time of 3.10912 on 1 procs for 873 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 = -2605.25325692 -2605.25426654 -2605.25426654 Force two-norm initial, final = 2.20613 1.80721e-10 Force max component initial, final = 1.8298 1.32513e-10 Final line search alpha, max atom move = 1 1.32513e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3951 | 2.3951 | 2.3951 | 0.0 | 77.03 Neigh | 0.27604 | 0.27604 | 0.27604 | 0.0 | 8.88 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 4.53 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.03 Other | | 0.2959 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 116 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 : 19723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19723 -2605.1208 -2605.1208 1142.6255 -808.56756 1479.7053 2756.7387 -2605.1208 0 19800 -2605.1218 -2605.1218 -221.7386 -187.19968 -191.07231 -286.9438 -2605.1218 0 19900 -2605.1218 -2605.1218 -1.3723744 0.53093539 -22.072221 17.424163 -2605.1218 0 20000 -2605.1218 -2605.1218 -1.8584759 1.9391231 -4.3392358 -3.1753149 -2605.1218 0 20100 -2605.1218 -2605.1218 -1.0269307 0.12423756 0.41115297 -3.6161827 -2605.1218 0 20200 -2605.1218 -2605.1218 -0.012084092 -0.051982473 -0.040784949 0.056515147 -2605.1218 0 20300 -2605.1218 -2605.1218 -0.00025547316 9.5494069e-05 1.8183379e-05 -0.00088009694 -2605.1218 0 20315 -2605.1218 -2605.1218 -0.00041013865 -0.00088133532 -0.00089152039 0.00054243975 -2605.1218 0 Loop time of 1.75215 on 1 procs for 592 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 = -2605.12081218 -2605.12180583 -2605.12180583 Force two-norm initial, final = 2.25354 1.74195e-06 Force max component initial, final = 1.84075 5.95306e-07 Final line search alpha, max atom move = 1 5.95306e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 76.49 Neigh | 0.16001 | 0.16001 | 0.16001 | 0.0 | 9.13 Comm | 0.057433 | 0.057433 | 0.057433 | 0.0 | 3.28 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.04 Other | | 0.1936 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20315 -2604.9919 -2604.9919 990.29481 -816.62774 1175.962 2611.5501 -2604.9919 0 20400 -2604.9928 -2604.9928 62.350432 98.231953 -7.4557611 96.275103 -2604.9928 0 20500 -2604.9929 -2604.9929 -4.3657388 -0.75013873 -14.253268 1.9061902 -2604.9929 0 20600 -2604.9929 -2604.9929 -0.81857428 -0.38659937 -2.7914753 0.72235182 -2604.9929 0 20700 -2604.9929 -2604.9929 0.0052899215 -0.010156116 0.028289262 -0.002263381 -2604.9929 0 20702 -2604.9929 -2604.9929 0.048677579 0.094308216 -0.12600277 0.17772729 -2604.9929 0 Loop time of 1.70717 on 1 procs for 387 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 = -2604.99193856 -2604.99285198 -2604.99285198 Force two-norm initial, final = 2.08558 0.000175627 Force max component initial, final = 1.74387 0.000118677 Final line search alpha, max atom move = 1 0.000118677 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2044 | 1.2044 | 1.2044 | 0.0 | 70.55 Neigh | 0.26995 | 0.26995 | 0.26995 | 0.0 | 15.81 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 5.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.03 Other | | 0.1308 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20702 -2604.8668 -2604.8668 962.13181 -777.65902 1126.4302 2537.6243 -2604.8668 0 20800 -2604.8677 -2604.8677 -12.481469 -18.523495 -16.39953 -2.5213808 -2604.8677 0 20900 -2604.8677 -2604.8677 2.0175132 6.3972654 -0.029935674 -0.31479014 -2604.8677 0 21000 -2604.8677 -2604.8677 -0.28673535 1.0825981 -0.59220611 -1.350598 -2604.8677 0 21100 -2604.8677 -2604.8677 -0.019917075 -0.02532557 -0.016208279 -0.018217376 -2604.8677 0 21200 -2604.8677 -2604.8677 -0.0006320548 -0.001509709 -0.00079334745 0.0004068921 -2604.8677 0 21300 -2604.8677 -2604.8677 -4.600604e-06 4.5403974e-06 2.2257915e-05 -4.0600124e-05 -2604.8677 0 21365 -2604.8677 -2604.8677 5.7202988e-05 0.00030632842 7.8425157e-05 -0.00021314461 -2604.8677 0 Loop time of 2.20795 on 1 procs for 663 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 = -2604.86683764 -2604.86769843 -2604.86769843 Force two-norm initial, final = 2.01961 2.56284e-07 Force max component initial, final = 1.69456 2.04568e-07 Final line search alpha, max atom move = 1 2.04568e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.707 | 1.707 | 1.707 | 0.0 | 77.31 Neigh | 0.16433 | 0.16433 | 0.16433 | 0.0 | 7.44 Comm | 0.078299 | 0.078299 | 0.078299 | 0.0 | 3.55 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.04 Other | | 0.2574 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 21365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21365 -2604.7459 -2604.7459 1120.8426 -694.27699 1341.3052 2715.4997 -2604.7459 0 21400 -2604.7467 -2604.7467 3.4607331 57.574719 -57.164638 9.9721181 -2604.7467 0 21500 -2604.7468 -2604.7468 37.041974 22.045821 56.660894 32.419208 -2604.7468 0 21600 -2604.7468 -2604.7468 3.6998888 5.6207943 -4.8116895 10.290562 -2604.7468 0 21700 -2604.7468 -2604.7468 -0.40290397 0.34625981 -2.059318 0.50434629 -2604.7468 0 21750 -2604.7468 -2604.7468 0.038679815 -0.3418776 0.14159842 0.31631863 -2604.7468 0 Loop time of 1.34281 on 1 procs for 385 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 = -2604.74590002 -2604.74676827 -2604.74676827 Force two-norm initial, final = 2.15919 0.000408124 Force max component initial, final = 1.8134 0.000228317 Final line search alpha, max atom move = 1 0.000228317 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95602 | 0.95602 | 0.95602 | 0.0 | 71.19 Neigh | 0.16936 | 0.16936 | 0.16936 | 0.0 | 12.61 Comm | 0.044539 | 0.044539 | 0.044539 | 0.0 | 3.32 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.03 Other | | 0.1723 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21750 -2604.6295 -2604.6295 898.18756 -701.01886 1025.4779 2370.1036 -2604.6295 0 21800 -2604.6302 -2604.6302 136.96889 58.978903 179.40802 172.51973 -2604.6302 0 21900 -2604.6303 -2604.6303 -6.2906948 -6.8380142 -23.155581 11.121511 -2604.6303 0 22000 -2604.6303 -2604.6303 -1.0144091 -3.9000669 -2.7200564 3.5768961 -2604.6303 0 22061 -2604.6303 -2604.6303 -0.39594203 -0.29389348 -0.46723055 -0.42670207 -2604.6303 0 Loop time of 1.17098 on 1 procs for 311 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 = -2604.62950839 -2604.6302575 -2604.6302575 Force two-norm initial, final = 1.8753 0.000707742 Force max component initial, final = 1.58281 0.000312034 Final line search alpha, max atom move = 1 0.000312034 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78276 | 0.78276 | 0.78276 | 0.0 | 66.85 Neigh | 0.202 | 0.202 | 0.202 | 0.0 | 17.25 Comm | 0.054559 | 0.054559 | 0.054559 | 0.0 | 4.66 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.03 Other | | 0.1312 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22061 -2604.5176 -2604.5176 863.33832 -663.44792 974.66657 2278.7963 -2604.5176 0 22100 -2604.5183 -2604.5183 -80.58184 14.422845 -144.12493 -112.04344 -2604.5183 0 22200 -2604.5183 -2604.5183 18.253289 36.23863 17.585747 0.93548973 -2604.5183 0 22300 -2604.5183 -2604.5183 1.7588569 1.1202298 -4.0568596 8.2132004 -2604.5183 0 22400 -2604.5183 -2604.5183 1.2802609 2.2182613 0.46053859 1.1619828 -2604.5183 0 22500 -2604.5183 -2604.5183 -0.0023631533 -0.005819152 0.034125066 -0.035395374 -2604.5183 0 22600 -2604.5183 -2604.5183 -0.0051165406 0.005323145 -0.0062749927 -0.014397774 -2604.5183 0 22700 -2604.5183 -2604.5183 -0.00090858759 0.00058469657 -0.0016733674 -0.001637092 -2604.5183 0 22800 -2604.5183 -2604.5183 1.1468172e-05 1.1572668e-05 1.0805059e-05 1.202679e-05 -2604.5183 0 22900 -2604.5183 -2604.5183 5.5451625e-07 1.4153644e-06 7.3465459e-07 -4.8647024e-07 -2604.5183 0 22926 -2604.5183 -2604.5183 -6.1254777e-08 -8.0884497e-08 -2.2386785e-07 1.2098801e-07 -2604.5183 0 Loop time of 2.92879 on 1 procs for 865 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 = -2604.51762033 -2604.51831074 -2604.51831074 Force two-norm initial, final = 1.79848 1.91927e-10 Force max component initial, final = 1.52187 1.49512e-10 Final line search alpha, max atom move = 1 1.49512e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3242 | 2.3242 | 2.3242 | 0.0 | 79.36 Neigh | 0.2244 | 0.2244 | 0.2244 | 0.0 | 7.66 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 3.44 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.03 Other | | 0.2782 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22926 -2604.4105 -2604.4105 827.63564 -626.07453 924.81451 2184.1669 -2604.4105 0 23000 -2604.4111 -2604.4111 13.250166 52.810061 26.954326 -40.01389 -2604.4111 0 23100 -2604.4111 -2604.4111 -5.8150226 -11.807155 4.8021259 -10.440039 -2604.4111 0 23200 -2604.4111 -2604.4111 -1.0180096 -2.0123117 0.78092863 -1.8226459 -2604.4111 0 23300 -2604.4111 -2604.4111 -0.015819725 -0.039372216 -0.010869014 0.0027820532 -2604.4111 0 23400 -2604.4111 -2604.4111 0.0069931545 0.0059390401 0.016044346 -0.0010039226 -2604.4111 0 23500 -2604.4111 -2604.4111 -2.4740397e-05 6.7884739e-05 -0.00014146922 -6.3670422e-07 -2604.4111 0 23600 -2604.4111 -2604.4111 -9.0966281e-07 6.3309791e-06 -8.6941547e-06 -3.6581281e-07 -2604.4111 0 23700 -2604.4111 -2604.4111 -1.4559248e-07 -1.1471117e-07 -2.0519053e-08 -3.0154723e-07 -2604.4111 0 23715 -2604.4111 -2604.4111 1.0880207e-07 1.4540283e-07 4.553851e-07 -2.7438171e-07 -2604.4111 0 Loop time of 2.65225 on 1 procs for 789 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 = -2604.41050106 -2604.41113579 -2604.41113579 Force two-norm initial, final = 1.71986 6.92483e-10 Force max component initial, final = 1.45872 3.04141e-10 Final line search alpha, max atom move = 1 3.04141e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1165 | 2.1165 | 2.1165 | 0.0 | 79.80 Neigh | 0.17361 | 0.17361 | 0.17361 | 0.0 | 6.55 Comm | 0.14611 | 0.14611 | 0.14611 | 0.0 | 5.51 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.04 Other | | 0.2148 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 91 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 : 23715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23715 -2604.3083 -2604.3083 789.97845 -589.39356 874.38179 2084.9471 -2604.3083 0 23800 -2604.3089 -2604.3089 26.274026 80.706959 -26.596423 24.711542 -2604.3089 0 23900 -2604.3089 -2604.3089 1.0105561 0.047448487 0.65393348 2.3302865 -2604.3089 0 24000 -2604.3089 -2604.3089 0.020630735 -0.15117175 0.28070044 -0.067636482 -2604.3089 0 24100 -2604.3089 -2604.3089 -0.048421655 -0.055083067 -0.048666179 -0.041515719 -2604.3089 0 24200 -2604.3089 -2604.3089 -0.0056575924 -0.00063820055 -0.010511033 -0.0058235442 -2604.3089 0 24300 -2604.3089 -2604.3089 -4.9122534e-05 -3.1205963e-05 -9.8836914e-05 -1.7324725e-05 -2604.3089 0 24400 -2604.3089 -2604.3089 -5.8435641e-06 -5.9571385e-05 7.7616739e-05 -3.5576046e-05 -2604.3089 0 24500 -2604.3089 -2604.3089 -5.1431403e-07 -3.8010535e-07 -7.146601e-07 -4.4817664e-07 -2604.3089 0 24533 -2604.3089 -2604.3089 -4.4692384e-08 -4.6597874e-10 -1.4347671e-08 -1.192635e-07 -2604.3089 0 Loop time of 2.69454 on 1 procs for 818 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 = -2604.30834209 -2604.30891984 -2604.30891984 Force two-norm initial, final = 1.63832 1.29217e-10 Force max component initial, final = 1.39249 7.96533e-11 Final line search alpha, max atom move = 1 7.96533e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0848 | 2.0848 | 2.0848 | 0.0 | 77.37 Neigh | 0.22425 | 0.22425 | 0.22425 | 0.0 | 8.32 Comm | 0.12769 | 0.12769 | 0.12769 | 0.0 | 4.74 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.04 Other | | 0.2567 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24533 -2604.2113 -2604.2113 750.92198 -553.10442 823.89122 1981.9791 -2604.2113 0 24600 -2604.2118 -2604.2118 30.138975 75.648409 -10.871371 25.639886 -2604.2118 0 24700 -2604.2118 -2604.2118 -2.0206426 -3.7790308 -0.5960269 -1.6868701 -2604.2118 0 24800 -2604.2118 -2604.2118 -0.22032172 -0.49145338 -0.17463593 0.0051241445 -2604.2118 0 24900 -2604.2118 -2604.2118 0.02641821 -0.52997141 0.33582844 0.2733976 -2604.2118 0 25000 -2604.2118 -2604.2118 0.003912216 0.014364242 -0.0073534127 0.004725819 -2604.2118 0 25037 -2604.2118 -2604.2118 -0.00018200817 0.00021811992 -0.00033860584 -0.00042553858 -2604.2118 0 Loop time of 1.70335 on 1 procs for 504 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 = -2604.21130953 -2604.21183113 -2604.21183113 Force two-norm initial, final = 1.55447 1.31178e-06 Force max component initial, final = 1.32376 2.84215e-07 Final line search alpha, max atom move = 1 2.84215e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3168 | 1.3168 | 1.3168 | 0.0 | 77.31 Neigh | 0.15637 | 0.15637 | 0.15637 | 0.0 | 9.18 Comm | 0.069865 | 0.069865 | 0.069865 | 0.0 | 4.10 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.03 Other | | 0.1597 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25037 -2604.1196 -2604.1196 710.60304 -517.18901 773.37684 1875.6213 -2604.1196 0 25100 -2604.12 -2604.12 51.491108 31.752515 69.896467 52.824344 -2604.12 0 25200 -2604.12 -2604.12 5.6627871 10.646 1.6946724 4.647689 -2604.12 0 25277 -2604.12 -2604.12 -1.4831242 -0.77584511 -2.346273 -1.3272546 -2604.12 0 Loop time of 0.907406 on 1 procs for 240 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 = -2604.11955375 -2604.12002048 -2604.12002048 Force two-norm initial, final = 1.46853 0.00201926 Force max component initial, final = 1.25276 0.00156714 Final line search alpha, max atom move = 1 0.00156714 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57837 | 0.57837 | 0.57837 | 0.0 | 63.74 Neigh | 0.15973 | 0.15973 | 0.15973 | 0.0 | 17.60 Comm | 0.051269 | 0.051269 | 0.051269 | 0.0 | 5.65 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.03 Other | | 0.1177 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25277 -2604.0332 -2604.0332 667.66807 -482.40696 720.52491 1764.8863 -2604.0332 0 25300 -2604.0336 -2604.0336 -25.43451 -16.63941 -10.604629 -49.05949 -2604.0336 0 25400 -2604.0336 -2604.0336 3.0870189 4.5178594 5.2499852 -0.5067878 -2604.0336 0 25500 -2604.0336 -2604.0336 -1.5396937 -2.6407469 -1.074728 -0.90360614 -2604.0336 0 25600 -2604.0336 -2604.0336 0.13405577 -0.15338802 0.15079226 0.40476308 -2604.0336 0 25676 -2604.0336 -2604.0336 0.0050324434 -0.013065024 0.026951221 0.0012111334 -2604.0336 0 Loop time of 1.43328 on 1 procs for 399 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 = -2604.03320891 -2604.03362287 -2604.03362287 Force two-norm initial, final = 1.37952 2.09138e-05 Force max component initial, final = 1.17882 1.80019e-05 Final line search alpha, max atom move = 1 1.80019e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 72.47 Neigh | 0.15074 | 0.15074 | 0.15074 | 0.0 | 10.52 Comm | 0.06021 | 0.06021 | 0.06021 | 0.0 | 4.20 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Other | | 0.183 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25676 -2603.9524 -2603.9524 626.6811 -446.41737 672.41427 1654.0464 -2603.9524 0 25700 -2603.9527 -2603.9527 48.614175 49.907788 48.226362 47.708373 -2603.9527 0 25800 -2603.9528 -2603.9528 -20.848592 -18.58013 -22.525199 -21.440446 -2603.9528 0 25900 -2603.9528 -2603.9528 -1.7483708 -5.9035301 -0.050221894 0.70863957 -2603.9528 0 26000 -2603.9528 -2603.9528 0.36725542 -0.11374434 1.1945886 0.020922007 -2603.9528 0 26100 -2603.9528 -2603.9528 -0.0014516289 -0.017805449 -0.014099876 0.027550438 -2603.9528 0 26139 -2603.9528 -2603.9528 0.00087476984 0.0011500509 -0.00010011257 0.0015743712 -2603.9528 0 Loop time of 1.61917 on 1 procs for 463 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.95239605 -2603.95275859 -2603.95275859 Force two-norm initial, final = 1.29123 1.95224e-06 Force max component initial, final = 1.10481 1.05159e-06 Final line search alpha, max atom move = 1 1.05159e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2651 | 1.2651 | 1.2651 | 0.0 | 78.13 Neigh | 0.15672 | 0.15672 | 0.15672 | 0.0 | 9.68 Comm | 0.079588 | 0.079588 | 0.079588 | 0.0 | 4.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.03 Other | | 0.1171 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26139 -2603.8773 -2603.8773 520.04634 -587.62704 618.41334 1529.3527 -2603.8773 0 26200 -2603.8776 -2603.8776 27.774872 12.461589 36.098068 34.764958 -2603.8776 0 26300 -2603.8776 -2603.8776 -0.66318444 6.048788 -2.9898798 -5.0484615 -2603.8776 0 26400 -2603.8776 -2603.8776 -0.16595259 -0.35751089 -0.43160056 0.29125367 -2603.8776 0 26500 -2603.8776 -2603.8776 0.22442636 0.20244231 0.23896678 0.23187 -2603.8776 0 26600 -2603.8776 -2603.8776 0.00036583313 -0.0023384288 3.6603949e-05 0.0033993243 -2603.8776 0 26700 -2603.8776 -2603.8776 0.00041887435 0.00057267298 0.00037559999 0.00030835007 -2603.8776 0 26800 -2603.8776 -2603.8776 8.2454874e-07 9.4631031e-07 8.643548e-07 6.629811e-07 -2603.8776 0 26834 -2603.8776 -2603.8776 -8.9137091e-07 -1.4658615e-06 -3.828973e-07 -8.253539e-07 -2603.8776 0 Loop time of 2.30515 on 1 procs for 695 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 = -2603.87725597 -2603.87756679 -2603.87756679 Force two-norm initial, final = 1.22537 1.167e-09 Force max component initial, final = 1.02155 9.79165e-10 Final line search alpha, max atom move = 1 9.79165e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7849 | 1.7849 | 1.7849 | 0.0 | 77.43 Neigh | 0.12855 | 0.12855 | 0.12855 | 0.0 | 5.58 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 5.28 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.04 Other | | 0.2689 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 26834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26834 -2603.808 -2603.808 538.54423 -378.47848 571.57195 1422.5392 -2603.808 0 26900 -2603.8083 -2603.8083 -1.2294915 29.077606 -13.608605 -19.157475 -2603.8083 0 27000 -2603.8083 -2603.8083 -0.20895945 -0.86209592 -0.66059627 0.89581384 -2603.8083 0 27078 -2603.8083 -2603.8083 -0.23630944 0.15567196 -1.8873858 1.0227856 -2603.8083 0 Loop time of 0.928642 on 1 procs for 244 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 = -2603.80800013 -2603.80827778 -2603.80827778 Force two-norm initial, final = 1.10807 0.00174791 Force max component initial, final = 0.950217 0.00126075 Final line search alpha, max atom move = 1 0.00126075 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56807 | 0.56807 | 0.56807 | 0.0 | 61.17 Neigh | 0.18962 | 0.18962 | 0.18962 | 0.0 | 20.42 Comm | 0.035159 | 0.035159 | 0.035159 | 0.0 | 3.79 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.03 Other | | 0.1355 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27078 -2603.7449 -2603.7449 492.29007 -345.79734 518.95351 1303.714 -2603.7449 0 27100 -2603.7451 -2603.7451 52.375295 22.851003 57.901127 76.373756 -2603.7451 0 27200 -2603.7451 -2603.7451 3.952739 1.7440925 0.39396751 9.720157 -2603.7451 0 27300 -2603.7451 -2603.7451 0.93639747 1.5882492 0.26506373 0.95587945 -2603.7451 0 27400 -2603.7451 -2603.7451 0.15817167 0.6660783 0.14583654 -0.33739985 -2603.7451 0 27500 -2603.7451 -2603.7451 -0.19198982 -0.31178516 -0.17274475 -0.091439535 -2603.7451 0 27600 -2603.7451 -2603.7451 -4.6551472e-05 1.1675701e-05 -8.3242078e-05 -6.8088038e-05 -2603.7451 0 27700 -2603.7451 -2603.7451 -2.3972875e-06 -3.4558438e-06 -7.0309832e-07 -3.0329203e-06 -2603.7451 0 27733 -2603.7451 -2603.7451 9.923668e-08 7.9356497e-08 1.2439991e-07 9.3953629e-08 -2603.7451 0 Loop time of 2.2356 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 = -2603.74492529 -2603.74514985 -2603.74514985 Force two-norm initial, final = 1.01429 1.59881e-10 Force max component initial, final = 0.870865 8.30988e-11 Final line search alpha, max atom move = 1 8.30988e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6755 | 1.6755 | 1.6755 | 0.0 | 74.95 Neigh | 0.17318 | 0.17318 | 0.17318 | 0.0 | 7.75 Comm | 0.099761 | 0.099761 | 0.099761 | 0.0 | 4.46 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.04 Other | | 0.2861 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27733 -2603.6877 -2603.6877 447.00143 -311.87322 470.63414 1182.2434 -2603.6877 0 27800 -2603.6879 -2603.6879 -124.89033 -79.190036 -191.90879 -103.57217 -2603.6879 0 27900 -2603.6879 -2603.6879 1.8430371 2.1250405 6.1508483 -2.7467776 -2603.6879 0 28000 -2603.6879 -2603.6879 -0.75149985 -0.67318952 -1.0755695 -0.50574048 -2603.6879 0 28100 -2603.6879 -2603.6879 -0.054769632 -0.099984095 -0.062222874 -0.0021019277 -2603.6879 0 28200 -2603.6879 -2603.6879 -0.0011028833 -0.0012626009 -0.00077937199 -0.001266677 -2603.6879 0 28300 -2603.6879 -2603.6879 -3.1168839e-06 7.5182576e-06 5.2162996e-06 -2.2085209e-05 -2603.6879 0 28345 -2603.6879 -2603.6879 2.0442946e-06 -3.4490189e-07 -3.5730282e-06 1.0050814e-05 -2603.6879 0 Loop time of 2.03948 on 1 procs for 612 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 = -2603.68772666 -2603.6879119 -2603.6879119 Force two-norm initial, final = 0.91952 7.20441e-09 Force max component initial, final = 0.789737 6.71392e-09 Final line search alpha, max atom move = 1 6.71392e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6334 | 1.6334 | 1.6334 | 0.0 | 80.09 Neigh | 0.14485 | 0.14485 | 0.14485 | 0.0 | 7.10 Comm | 0.076872 | 0.076872 | 0.076872 | 0.0 | 3.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.03 Other | | 0.1835 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28345 -2603.6365 -2603.6365 400.92431 -278.02226 420.50681 1060.2884 -2603.6365 0 28400 -2603.6366 -2603.6366 -8.1927567 144.70554 -173.87883 4.5950161 -2603.6366 0 28500 -2603.6366 -2603.6366 -0.65747251 -1.7988945 2.0031338 -2.1766569 -2603.6366 0 28600 -2603.6366 -2603.6366 -1.5042693 -1.6479728 -1.5385948 -1.3262404 -2603.6366 0 28700 -2603.6366 -2603.6366 0.2171998 0.12060697 0.25030629 0.28068615 -2603.6366 0 28800 -2603.6366 -2603.6366 -0.01766775 -0.032890289 -0.00077973633 -0.019333224 -2603.6366 0 28900 -2603.6366 -2603.6366 0.005633065 -0.0018534335 0.0098388607 0.0089137677 -2603.6366 0 29000 -2603.6366 -2603.6366 0.0084311533 -0.028855462 0.0047162441 0.049432678 -2603.6366 0 29100 -2603.6366 -2603.6366 3.4885941e-05 -0.00023808458 0.00073574756 -0.00039300516 -2603.6366 0 29200 -2603.6366 -2603.6366 -2.5840896e-06 -4.8224911e-06 3.5423936e-07 -3.2840171e-06 -2603.6366 0 29219 -2603.6366 -2603.6366 1.7278144e-07 -7.0683126e-08 5.8497929e-07 4.0481642e-09 -2603.6366 0 Loop time of 3.19334 on 1 procs for 874 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.63647895 -2603.63662799 -2603.63662799 Force two-norm initial, final = 0.824067 4.64351e-10 Force max component initial, final = 0.708283 3.90776e-10 Final line search alpha, max atom move = 1 3.90776e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4884 | 2.4884 | 2.4884 | 0.0 | 77.92 Neigh | 0.17306 | 0.17306 | 0.17306 | 0.0 | 5.42 Comm | 0.14881 | 0.14881 | 0.14881 | 0.0 | 4.66 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.03 Other | | 0.3818 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29219 -2603.5912 -2603.5912 354.37253 -244.38038 370.46328 937.03469 -2603.5912 0 29300 -2603.5914 -2603.5914 7.7568176 -18.114405 39.019982 2.3648756 -2603.5914 0 29400 -2603.5914 -2603.5914 -1.9970936 0.6326731 -5.146482 -1.477472 -2603.5914 0 29500 -2603.5914 -2603.5914 -0.0075859994 0.047616915 -0.060325412 -0.010049501 -2603.5914 0 29600 -2603.5914 -2603.5914 -0.027044109 -0.042845148 -0.035160056 -0.0031271224 -2603.5914 0 29700 -2603.5914 -2603.5914 -0.00010465658 -0.0004815152 -0.00031636171 0.00048390716 -2603.5914 0 29800 -2603.5914 -2603.5914 -7.4833716e-06 1.5471999e-05 -2.9247138e-05 -8.6749763e-06 -2603.5914 0 29900 -2603.5914 -2603.5914 -1.3254702e-07 -2.2590893e-07 -1.4342719e-07 -2.8304926e-08 -2603.5914 0 29970 -2603.5914 -2603.5914 1.0221626e-09 4.5007505e-08 7.7745762e-08 -1.1968678e-07 -2603.5914 0 Loop time of 2.59771 on 1 procs for 751 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 = -2603.59123704 -2603.59135351 -2603.59135351 Force two-norm initial, final = 0.727833 1.60113e-10 Force max component initial, final = 0.625957 7.99529e-11 Final line search alpha, max atom move = 1 7.99529e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1597 | 2.1597 | 2.1597 | 0.0 | 83.14 Neigh | 0.12576 | 0.12576 | 0.12576 | 0.0 | 4.84 Comm | 0.082541 | 0.082541 | 0.082541 | 0.0 | 3.18 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.04 Other | | 0.2285 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29970 -2603.552 -2603.552 307.41652 -210.92592 320.5028 812.67267 -2603.552 0 30000 -2603.5521 -2603.5521 -0.74334257 -38.697598 121.72203 -85.254465 -2603.5521 0 30100 -2603.5521 -2603.5521 -4.4168131 -16.006484 -6.6293913 9.3854365 -2603.5521 0 30200 -2603.5521 -2603.5521 -0.18289812 1.1060754 0.72093904 -2.3757088 -2603.5521 0 30300 -2603.5521 -2603.5521 -0.10237239 0.012773658 -0.16561173 -0.1542791 -2603.5521 0 30400 -2603.5521 -2603.5521 -0.0003641816 -0.00041517317 -0.000355154 -0.00032221763 -2603.5521 0 30500 -2603.5521 -2603.5521 -3.407988e-05 -6.5493551e-05 4.0671842e-06 -4.0813274e-05 -2603.5521 0 30561 -2603.5521 -2603.5521 -7.6594189e-09 1.0511122e-07 -2.1210039e-08 -1.0687943e-07 -2603.5521 0 Loop time of 2.09225 on 1 procs for 591 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 = -2603.55204813 -2603.55213582 -2603.55213582 Force two-norm initial, final = 0.630937 1.57389e-10 Force max component initial, final = 0.542887 7.13982e-11 Final line search alpha, max atom move = 1 7.13982e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.699 | 1.699 | 1.699 | 0.0 | 81.21 Neigh | 0.13364 | 0.13364 | 0.13364 | 0.0 | 6.39 Comm | 0.073574 | 0.073574 | 0.073574 | 0.0 | 3.52 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.1851 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 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 : 30561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30561 -2603.519 -2603.519 260.12257 -177.63715 270.62265 687.38221 -2603.519 0 30600 -2603.519 -2603.519 -11.827333 -8.6765736 -24.019692 -2.7857331 -2603.519 0 30700 -2603.519 -2603.519 -0.26214816 -1.0317466 0.62050803 -0.37520595 -2603.519 0 30800 -2603.519 -2603.519 0.053852646 0.20502414 -0.11952594 0.07605974 -2603.519 0 30900 -2603.519 -2603.519 0.0002162479 0.0028154292 -0.00095027171 -0.0012164138 -2603.519 0 31000 -2603.519 -2603.519 -6.1234347e-06 -7.0900859e-06 -6.2971062e-06 -4.9831121e-06 -2603.519 0 31068 -2603.519 -2603.519 1.0950455e-06 1.1148222e-06 -1.0064276e-06 3.1767419e-06 -2603.519 0 Loop time of 1.80808 on 1 procs for 507 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 = -2603.51895201 -2603.51901484 -2603.51901484 Force two-norm initial, final = 0.533489 2.41076e-09 Force max component initial, final = 0.459195 2.12217e-09 Final line search alpha, max atom move = 1 2.12217e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4043 | 1.4043 | 1.4043 | 0.0 | 77.67 Neigh | 0.16856 | 0.16856 | 0.16856 | 0.0 | 9.32 Comm | 0.095002 | 0.095002 | 0.095002 | 0.0 | 5.25 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.03 Other | | 0.1395 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31068 -2603.492 -2603.492 212.55345 -144.49234 220.81847 561.33422 -2603.492 0 31100 -2603.492 -2603.492 -25.502686 -37.513322 -24.275641 -14.719096 -2603.492 0 31200 -2603.492 -2603.492 -2.5347564 -2.845613 -2.630151 -2.1285051 -2603.492 0 31220 -2603.492 -2603.492 0.13630848 0.77654871 -1.9787891 1.6111658 -2603.492 0 Loop time of 0.61123 on 1 procs for 152 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 = -2603.49198152 -2603.4920235 -2603.4920235 Force two-norm initial, final = 0.435595 0.00179969 Force max component initial, final = 0.374994 0.00132192 Final line search alpha, max atom move = 1 0.00132192 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46043 | 0.46043 | 0.46043 | 0.0 | 75.33 Neigh | 0.064989 | 0.064989 | 0.064989 | 0.0 | 10.63 Comm | 0.057491 | 0.057491 | 0.057491 | 0.0 | 9.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Other | | 0.02807 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31220 -2603.4712 -2603.4712 164.90482 -110.69291 169.10526 436.30211 -2603.4712 0 31300 -2603.4712 -2603.4712 -1.8301498 -1.717739 -2.0910766 -1.6816338 -2603.4712 0 31400 -2603.4712 -2603.4712 0.29765202 1.6455067 -0.80137478 0.048824134 -2603.4712 0 31500 -2603.4712 -2603.4712 -0.034814984 -0.061274259 0.16650005 -0.20967075 -2603.4712 0 31553 -2603.4712 -2603.4712 -0.062357182 -0.031058002 0.19270741 -0.34872095 -2603.4712 0 Loop time of 1.22418 on 1 procs for 333 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 = -2603.47116301 -2603.47118822 -2603.47118822 Force two-norm initial, final = 0.337703 0.00027389 Force max component initial, final = 0.291469 0.000232961 Final line search alpha, max atom move = 1 0.000232961 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79347 | 0.79347 | 0.79347 | 0.0 | 64.82 Neigh | 0.16636 | 0.16636 | 0.16636 | 0.0 | 13.59 Comm | 0.061487 | 0.061487 | 0.061487 | 0.0 | 5.02 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.03 Other | | 0.2024 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31553 -2603.4567 -2603.4567 -10.148684 -316.61325 57.602204 228.565 -2603.4567 0 31600 -2603.4567 -2603.4567 -5.5508251 -3.1336313 -8.1525579 -5.366286 -2603.4567 0 31700 -2603.4567 -2603.4567 0.90265063 0.3468267 1.0854187 1.2757065 -2603.4567 0 31800 -2603.4567 -2603.4567 0.70183585 0.51726734 1.1209981 0.46724215 -2603.4567 0 31843 -2603.4567 -2603.4567 -0.28015913 -0.47913424 -0.46831423 0.10697108 -2603.4567 0 Loop time of 1.0125 on 1 procs for 290 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 = -2603.45673167 -2603.45674188 -2603.45674188 Force two-norm initial, final = 0.272711 0.000669767 Force max component initial, final = 0.211513 0.000320087 Final line search alpha, max atom move = 1 0.000320087 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81286 | 0.81286 | 0.81286 | 0.0 | 80.28 Neigh | 0.058864 | 0.058864 | 0.058864 | 0.0 | 5.81 Comm | 0.020179 | 0.020179 | 0.020179 | 0.0 | 1.99 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.03 Other | | 0.1202 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31843 -2603.4486 -2603.4486 67.56169 -47.6229 70.706291 179.60168 -2603.4486 0 31900 -2603.4486 -2603.4486 3.3721432 1.9168866 4.8046937 3.3948492 -2603.4486 0 31957 -2603.4486 -2603.4486 -0.51885001 -0.58174352 -0.20819257 -0.76661393 -2603.4486 0 Loop time of 0.477465 on 1 procs for 114 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 = -2603.44858524 -2603.44858965 -2603.44858965 Force two-norm initial, final = 0.139813 0.000780595 Force max component initial, final = 0.119983 0.000512135 Final line search alpha, max atom move = 1 0.000512135 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31043 | 0.31043 | 0.31043 | 0.0 | 65.02 Neigh | 0.094586 | 0.094586 | 0.094586 | 0.0 | 19.81 Comm | 0.025943 | 0.025943 | 0.025943 | 0.0 | 5.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Other | | 0.04629 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31957 -2603.4466 -2603.4466 19.212415 -14.938342 21.380148 51.19544 -2603.4466 0 32000 -2603.4466 -2603.4466 0.83327654 1.2711868 -3.7515452 4.980188 -2603.4466 0 32100 -2603.4466 -2603.4466 -0.036043335 -0.92755702 0.31878281 0.50064421 -2603.4466 0 32200 -2603.4466 -2603.4466 0.00076132925 0.019630506 0.0056403048 -0.022986823 -2603.4466 0 32300 -2603.4466 -2603.4466 0.00026920705 -0.00012039383 0.00039032583 0.00053768916 -2603.4466 0 32347 -2603.4466 -2603.4466 -1.4632278e-05 -3.6708159e-05 7.3075281e-06 -1.4496204e-05 -2603.4466 0 Loop time of 1.34496 on 1 procs for 390 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 = -2603.44663965 -2603.44664008 -2603.44664008 Force two-norm initial, final = 0.040748 2.69966e-08 Force max component initial, final = 0.0342011 2.45229e-08 Final line search alpha, max atom move = 1 2.45229e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 84.62 Neigh | 0.0026519 | 0.0026519 | 0.0026519 | 0.0 | 0.20 Comm | 0.068595 | 0.068595 | 0.068595 | 0.0 | 5.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.04 Other | | 0.135 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32347 -2603.4509 -2603.4509 -28.375197 18.395617 -27.960095 -75.561113 -2603.4509 0 32400 -2603.4509 -2603.4509 -5.0485244 -6.7715923 -2.1724441 -6.2015369 -2603.4509 0 32500 -2603.4509 -2603.4509 -0.48741922 1.7343475 -1.5534155 -1.6431896 -2603.4509 0 32567 -2603.4509 -2603.4509 0.15708382 0.37452119 0.054888161 0.0418421 -2603.4509 0 Loop time of 0.750734 on 1 procs for 220 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 = -2603.4508952 -2603.45089589 -2603.45089589 Force two-norm initial, final = 0.0576556 0.000313398 Force max component initial, final = 0.0504787 0.000250199 Final line search alpha, max atom move = 1 0.000250199 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53497 | 0.53497 | 0.53497 | 0.0 | 71.26 Neigh | 0.037377 | 0.037377 | 0.037377 | 0.0 | 4.98 Comm | 0.06678 | 0.06678 | 0.06678 | 0.0 | 8.90 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.04 Other | | 0.1113 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32567 -2603.4613 -2603.4613 -76.26735 51.509192 -77.424533 -202.88671 -2603.4613 0 32600 -2603.4614 -2603.4614 -2.7884906 21.4941 -17.907061 -11.952512 -2603.4614 0 32700 -2603.4614 -2603.4614 -0.01229186 -0.067476055 0.1657311 -0.13513063 -2603.4614 0 32800 -2603.4614 -2603.4614 0.35981509 0.66610771 0.25039739 0.16294018 -2603.4614 0 32896 -2603.4614 -2603.4614 -0.019157359 -0.017813051 -0.094275689 0.054616664 -2603.4614 0 Loop time of 1.16659 on 1 procs for 329 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 = -2603.46134893 -2603.46135416 -2603.46135416 Force two-norm initial, final = 0.156281 0.000121066 Force max component initial, final = 0.135538 6.29807e-05 Final line search alpha, max atom move = 1 6.29807e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.955 | 0.955 | 0.955 | 0.0 | 81.86 Neigh | 0.049777 | 0.049777 | 0.049777 | 0.0 | 4.27 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 4.33 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.04 Other | | 0.1108 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32896 -2603.478 -2603.478 -124.38245 83.864342 -127.07258 -329.93912 -2603.478 0 32900 -2603.478 -2603.478 -32.464256 122.46977 121.99325 -341.85579 -2603.478 0 33000 -2603.478 -2603.478 5.5035077 10.929401 -0.14892051 5.7300421 -2603.478 0 33100 -2603.478 -2603.478 -0.45945677 3.0168592 -2.1709259 -2.2243036 -2603.478 0 33200 -2603.478 -2603.478 0.010900768 -0.92085281 0.16257511 0.79098 -2603.478 0 33300 -2603.478 -2603.478 0.021494615 -0.1127209 0.016973231 0.16023152 -2603.478 0 33400 -2603.478 -2603.478 0.0025144284 0.01712485 -0.0085714782 -0.0010100862 -2603.478 0 33500 -2603.478 -2603.478 0.00048324453 0.00032928508 7.2748157e-05 0.0010477004 -2603.478 0 33600 -2603.478 -2603.478 2.1309635e-06 -0.00015818634 9.6678343e-05 6.7900889e-05 -2603.478 0 33700 -2603.478 -2603.478 1.0971921e-08 4.4204862e-08 1.8707524e-08 -2.9996621e-08 -2603.478 0 33704 -2603.478 -2603.478 -7.5219188e-08 -9.8084864e-08 -6.9294206e-08 -5.8278495e-08 -2603.478 0 Loop time of 2.77942 on 1 procs for 808 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 = -2603.47799221 -2603.47800627 -2603.47800627 Force two-norm initial, final = 0.254649 1.16035e-10 Force max component initial, final = 0.220415 6.55251e-11 Final line search alpha, max atom move = 1 6.55251e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2707 | 2.2707 | 2.2707 | 0.0 | 81.70 Neigh | 0.050871 | 0.050871 | 0.050871 | 0.0 | 1.83 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 4.95 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.04 Other | | 0.3189 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33704 -2603.5008 -2603.5008 -172.13845 116.66031 -176.4658 -456.60986 -2603.5008 0 33800 -2603.5008 -2603.5008 9.1249494 11.538796 1.6172437 14.218808 -2603.5008 0 33900 -2603.5008 -2603.5008 -0.99498582 0.97894353 -0.40734208 -3.5565589 -2603.5008 0 34000 -2603.5008 -2603.5008 -0.69736961 -0.5579135 0.83939708 -2.3735924 -2603.5008 0 34100 -2603.5008 -2603.5008 -0.19261544 -0.16825544 -0.20076161 -0.20882926 -2603.5008 0 34200 -2603.5008 -2603.5008 -0.14006867 -0.13905375 -0.14242793 -0.13872433 -2603.5008 0 34300 -2603.5008 -2603.5008 -0.056455165 -0.041040473 -0.052059206 -0.076265816 -2603.5008 0 34400 -2603.5008 -2603.5008 -0.012534014 -0.0024189367 -0.012035965 -0.02314714 -2603.5008 0 34500 -2603.5008 -2603.5008 -1.7184921e-05 -4.0860665e-06 -3.354525e-05 -1.3923445e-05 -2603.5008 0 34558 -2603.5008 -2603.5008 -3.9681176e-08 -3.8104848e-08 -2.4020543e-08 -5.6918137e-08 -2603.5008 0 Loop time of 3.02115 on 1 procs for 854 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 = -2603.50081067 -2603.50083777 -2603.50083777 Force two-norm initial, final = 0.352795 7.26352e-11 Force max component initial, final = 0.305036 3.80239e-11 Final line search alpha, max atom move = 1 3.80239e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5175 | 2.5175 | 2.5175 | 0.0 | 83.33 Neigh | 0.10749 | 0.10749 | 0.10749 | 0.0 | 3.56 Comm | 0.088633 | 0.088633 | 0.088633 | 0.0 | 2.93 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.04 Other | | 0.3062 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 34558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34558 -2603.5298 -2603.5298 -219.69497 149.49103 -225.94992 -582.62601 -2603.5298 0 34600 -2603.5298 -2603.5298 -10.562058 -3.7360599 -8.8372852 -19.11283 -2603.5298 0 34700 -2603.5298 -2603.5298 -1.5654979 -2.5315163 -3.3465735 1.1815961 -2603.5298 0 34800 -2603.5298 -2603.5298 -0.77259559 -1.7289206 -2.7716938 2.1828277 -2603.5298 0 34850 -2603.5298 -2603.5298 -0.11476933 -0.62736872 0.06714042 0.21592031 -2603.5298 0 Loop time of 1.13328 on 1 procs for 292 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 = -2603.5297839 -2603.5298282 -2603.5298282 Force two-norm initial, final = 0.450544 0.000510947 Force max component initial, final = 0.389218 0.000419104 Final line search alpha, max atom move = 1 0.000419104 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84286 | 0.84286 | 0.84286 | 0.0 | 74.37 Neigh | 0.10568 | 0.10568 | 0.10568 | 0.0 | 9.33 Comm | 0.053759 | 0.053759 | 0.053759 | 0.0 | 4.74 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.03 Other | | 0.1305 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34850 -2603.5649 -2603.5649 -267.09209 181.76978 -275.3721 -707.67397 -2603.5649 0 34900 -2603.5649 -2603.5649 -3.3043581 -54.705692 25.547996 19.244622 -2603.5649 0 35000 -2603.565 -2603.565 -6.1705637 -9.8622953 -3.4148592 -5.2345366 -2603.565 0 35100 -2603.565 -2603.565 -0.047898229 -0.23752233 -0.043400802 0.13722844 -2603.565 0 35200 -2603.565 -2603.565 -0.0053875852 0.02546689 -0.069870619 0.028240974 -2603.565 0 35300 -2603.565 -2603.565 -2.2330252e-05 -6.4883617e-05 4.8175969e-05 -5.0283107e-05 -2603.565 0 35393 -2603.565 -2603.565 -1.7530226e-07 -1.8198241e-07 -8.5297195e-08 -2.5862716e-07 -2603.565 0 Loop time of 1.93897 on 1 procs for 543 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 = -2603.56488541 -2603.56495088 -2603.56495088 Force two-norm initial, final = 0.547563 2.55443e-10 Force max component initial, final = 0.472752 1.72773e-10 Final line search alpha, max atom move = 1 1.72773e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 78.93 Neigh | 0.12239 | 0.12239 | 0.12239 | 0.0 | 6.31 Comm | 0.063944 | 0.063944 | 0.063944 | 0.0 | 3.30 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.03 Other | | 0.2214 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35393 -2603.6061 -2603.6061 -313.9241 215.39869 -324.93698 -832.23401 -2603.6061 0 35400 -2603.6061 -2603.6061 34.310636 -28.739486 60.982843 70.688552 -2603.6061 0 35500 -2603.6062 -2603.6062 0.78314776 2.3918301 13.681284 -13.72367 -2603.6062 0 35600 -2603.6062 -2603.6062 -1.7873694 -0.18313425 -2.3585655 -2.8204085 -2603.6062 0 35700 -2603.6062 -2603.6062 -0.066481579 -0.070447951 0.58435753 -0.71335432 -2603.6062 0 35800 -2603.6062 -2603.6062 -0.016654147 -0.27108476 0.17240141 0.048720911 -2603.6062 0 35900 -2603.6062 -2603.6062 -0.0040169278 -0.031605723 0.017101935 0.0024530039 -2603.6062 0 36000 -2603.6062 -2603.6062 -0.001681207 7.2208835e-05 -0.0087103833 0.0035945534 -2603.6062 0 36020 -2603.6062 -2603.6062 0.0034507825 0.0036199313 0.003767782 0.0029646342 -2603.6062 0 Loop time of 2.26463 on 1 procs for 627 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 = -2603.6060816 -2603.60617249 -2603.60617249 Force two-norm initial, final = 0.644523 4.16968e-06 Force max component initial, final = 0.555957 2.51697e-06 Final line search alpha, max atom move = 1 2.51697e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7822 | 1.7822 | 1.7822 | 0.0 | 78.70 Neigh | 0.12511 | 0.12511 | 0.12511 | 0.0 | 5.52 Comm | 0.13635 | 0.13635 | 0.13635 | 0.0 | 6.02 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.03 Other | | 0.22 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36020 -2603.6533 -2603.6533 -360.47323 248.5237 -374.44796 -955.49544 -2603.6533 0 36100 -2603.6535 -2603.6535 -15.5648 12.946485 -32.153752 -27.487135 -2603.6535 0 36200 -2603.6535 -2603.6535 -0.70494422 -1.5589563 -0.80611893 0.25024253 -2603.6535 0 36300 -2603.6535 -2603.6535 -0.48672597 -0.59529641 -0.82004176 -0.044839733 -2603.6535 0 36400 -2603.6535 -2603.6535 -0.11652058 -0.17338744 -0.11849134 -0.057682956 -2603.6535 0 36500 -2603.6535 -2603.6535 -0.0014848712 -0.0026523535 -0.0017660888 -3.6171358e-05 -2603.6535 0 36600 -2603.6535 -2603.6535 -2.1246476e-05 2.4979625e-05 -5.1457759e-05 -3.7261295e-05 -2603.6535 0 36700 -2603.6535 -2603.6535 3.0388851e-06 2.0520062e-06 4.8364251e-06 2.228224e-06 -2603.6535 0 36733 -2603.6535 -2603.6535 3.8484998e-06 6.9631476e-06 2.8132839e-06 1.769068e-06 -2603.6535 0 Loop time of 2.66336 on 1 procs for 713 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 = -2603.65333267 -2603.65345272 -2603.65345272 Force two-norm initial, final = 0.740551 5.21813e-09 Force max component initial, final = 0.638293 4.65147e-09 Final line search alpha, max atom move = 1 4.65147e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1682 | 2.1682 | 2.1682 | 0.0 | 81.41 Neigh | 0.15318 | 0.15318 | 0.15318 | 0.0 | 5.75 Comm | 0.12021 | 0.12021 | 0.12021 | 0.0 | 4.51 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.03 Other | | 0.2206 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36733 -2603.7066 -2603.7066 -406.5695 281.78296 -423.98623 -1077.5052 -2603.7066 0 36800 -2603.7067 -2603.7067 27.943065 13.813212 46.185479 23.830503 -2603.7067 0 36900 -2603.7067 -2603.7067 -0.78513129 -1.6954674 -1.0575473 0.39762082 -2603.7067 0 37000 -2603.7067 -2603.7067 -0.0021248287 -0.079588782 0.047304414 0.025909882 -2603.7067 0 37100 -2603.7067 -2603.7067 0.00017476712 0.0002760955 -0.00055906899 0.00080727485 -2603.7067 0 37171 -2603.7067 -2603.7067 -8.6162421e-05 -8.6571738e-05 -5.7564755e-05 -0.00011435077 -2603.7067 0 Loop time of 1.58649 on 1 procs for 438 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 = -2603.70659082 -2603.70674377 -2603.70674377 Force two-norm initial, final = 0.835803 1.84562e-07 Force max component initial, final = 0.719789 7.63881e-08 Final line search alpha, max atom move = 1 7.63881e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2031 | 1.2031 | 1.2031 | 0.0 | 75.83 Neigh | 0.077645 | 0.077645 | 0.077645 | 0.0 | 4.89 Comm | 0.062535 | 0.062535 | 0.062535 | 0.0 | 3.94 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.04 Other | | 0.2425 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37171 -2603.7658 -2603.7658 -452.13418 315.20967 -473.54267 -1198.0695 -2603.7658 0 37200 -2603.766 -2603.766 2.1982471 -28.986281 23.309744 12.271279 -2603.766 0 37300 -2603.766 -2603.766 -3.7713891 -3.0932512 -4.6056761 -3.6152401 -2603.766 0 37400 -2603.766 -2603.766 -0.28275392 0.34741382 0.22345697 -1.4191326 -2603.766 0 37500 -2603.766 -2603.766 0.0072769437 -0.0058761553 0.0029859457 0.024721041 -2603.766 0 37561 -2603.766 -2603.766 0.0082418871 -0.031359688 0.014370671 0.041714678 -2603.766 0 Loop time of 1.48899 on 1 procs for 390 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 = -2603.76580032 -2603.76598974 -2603.76598974 Force two-norm initial, final = 0.930158 3.93223e-05 Force max component initial, final = 0.800317 2.78657e-05 Final line search alpha, max atom move = 1 2.78657e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 73.79 Neigh | 0.13256 | 0.13256 | 0.13256 | 0.0 | 8.90 Comm | 0.070455 | 0.070455 | 0.070455 | 0.0 | 4.73 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.03 Other | | 0.1867 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 37561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37561 -2603.8309 -2603.8309 -497.08932 348.7916 -523.10658 -1316.953 -2603.8309 0 37600 -2603.8311 -2603.8311 -83.660721 -34.93561 -62.200401 -153.84615 -2603.8311 0 37700 -2603.8311 -2603.8311 -11.47998 -10.781712 -16.255593 -7.4026347 -2603.8311 0 37800 -2603.8311 -2603.8311 -1.3417249 1.523287 -3.214092 -2.3343697 -2603.8311 0 37900 -2603.8311 -2603.8311 -0.31042309 -0.70148046 -0.34407996 0.11429114 -2603.8311 0 38000 -2603.8311 -2603.8311 -0.40074832 -0.48536757 -0.40463245 -0.31224494 -2603.8311 0 38100 -2603.8311 -2603.8311 0.025535115 -0.0019403238 -0.0011740218 0.079719692 -2603.8311 0 38200 -2603.8311 -2603.8311 -0.0020662645 0.00083565415 -0.00086858549 -0.0061658621 -2603.8311 0 38300 -2603.8311 -2603.8311 0.00088428667 0.00090219333 0.00087221167 0.00087845502 -2603.8311 0 38400 -2603.8311 -2603.8311 -1.0934984e-07 -4.3044587e-07 8.5716886e-09 9.3824674e-08 -2603.8311 0 38409 -2603.8311 -2603.8311 1.0443719e-07 -6.2294555e-08 -6.0852487e-08 4.364586e-07 -2603.8311 0 Loop time of 3.10219 on 1 procs for 848 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 = -2603.83089674 -2603.83112603 -2603.83112603 Force two-norm initial, final = 1.02347 3.40913e-10 Force max component initial, final = 0.879717 2.91553e-10 Final line search alpha, max atom move = 1 2.91553e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4536 | 2.4536 | 2.4536 | 0.0 | 79.09 Neigh | 0.16446 | 0.16446 | 0.16446 | 0.0 | 5.30 Comm | 0.15267 | 0.15267 | 0.15267 | 0.0 | 4.92 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.04 Other | | 0.3301 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38409 -2603.9021 -2603.9021 -731.77956 169.32536 -668.73899 -1695.925 -2603.9021 0 38500 -2603.9024 -2603.9024 -38.232714 -74.248602 38.103109 -78.55265 -2603.9024 0 38600 -2603.9024 -2603.9024 -1.5046508 -0.91427086 -3.883842 0.28416061 -2603.9024 0 38700 -2603.9024 -2603.9024 0.063755909 0.072541707 0.066875022 0.051850999 -2603.9024 0 38800 -2603.9024 -2603.9024 -0.0019329682 -0.00017111244 -0.0043023334 -0.0013254586 -2603.9024 0 38900 -2603.9024 -2603.9024 -1.1172872e-07 -7.6649297e-07 5.3647579e-07 -1.0516897e-07 -2603.9024 0 38926 -2603.9024 -2603.9024 -5.9866676e-09 -6.2438577e-08 -3.3467304e-08 7.7945878e-08 -2603.9024 0 Loop time of 2.03688 on 1 procs for 517 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 = -2603.90213235 -2603.90244137 -2603.90244137 Force two-norm initial, final = 1.27125 1.24477e-10 Force max component initial, final = 1.13285 5.20665e-11 Final line search alpha, max atom move = 1 5.20665e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5514 | 1.5514 | 1.5514 | 0.0 | 76.17 Neigh | 0.24986 | 0.24986 | 0.24986 | 0.0 | 12.27 Comm | 0.086023 | 0.086023 | 0.086023 | 0.0 | 4.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.03 Other | | 0.1487 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38926 -2603.9794 -2603.9794 -523.64213 590.81771 -619.90928 -1541.8348 -2603.9794 0 39000 -2603.9797 -2603.9797 15.49868 7.0296785 41.653043 -2.1866804 -2603.9797 0 39100 -2603.9797 -2603.9797 -1.1494562 -2.1369616 -0.7722796 -0.53912735 -2603.9797 0 39200 -2603.9797 -2603.9797 0.64139303 3.1666731 -0.78398636 -0.45850765 -2603.9797 0 39300 -2603.9797 -2603.9797 0.3452895 -0.42859573 0.91261747 0.55184676 -2603.9797 0 39400 -2603.9797 -2603.9797 -0.039591108 -0.057408336 -0.027167572 -0.034197415 -2603.9797 0 39500 -2603.9797 -2603.9797 -0.015941637 -0.062014817 0.0094425902 0.0047473151 -2603.9797 0 39600 -2603.9797 -2603.9797 -0.028808837 -0.022711024 -0.037739636 -0.025975849 -2603.9797 0 39700 -2603.9797 -2603.9797 -1.3688186e-05 -1.6190387e-05 -1.2151779e-05 -1.2722391e-05 -2603.9797 0 39800 -2603.9797 -2603.9797 -2.4649908e-06 -8.0489948e-07 -4.1672516e-06 -2.4228214e-06 -2603.9797 0 39900 -2603.9797 -2603.9797 8.5930586e-08 -1.8457275e-07 -1.4237066e-07 5.8473516e-07 -2603.9797 0 39940 -2603.9797 -2603.9797 4.1848496e-08 -6.9555011e-08 3.7600163e-09 1.9134048e-07 -2603.9797 0 Loop time of 3.60852 on 1 procs for 1014 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 = -2603.9793855 -2603.97970118 -2603.97970118 Force two-norm initial, final = 1.23339 2.02947e-10 Force max component initial, final = 1.02989 1.2781e-10 Final line search alpha, max atom move = 1 1.2781e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9502 | 2.9502 | 2.9502 | 0.0 | 81.76 Neigh | 0.1516 | 0.1516 | 0.1516 | 0.0 | 4.20 Comm | 0.098822 | 0.098822 | 0.098822 | 0.0 | 2.74 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.03 Other | | 0.4064 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39940 -2604.0623 -2604.0623 -629.50825 449.13745 -673.05934 -1664.6029 -2604.0623 0 40000 -2604.0626 -2604.0626 31.729805 110.24946 -39.123767 24.063719 -2604.0626 0 40100 -2604.0626 -2604.0626 -2.2949663 0.31485047 -4.0758808 -3.1238686 -2604.0626 0 40200 -2604.0626 -2604.0626 -2.2314908 -0.19970424 -0.21812538 -6.2766429 -2604.0626 0 40300 -2604.0626 -2604.0626 -0.039968528 0.15431681 0.16927201 -0.44349441 -2604.0626 0 40400 -2604.0626 -2604.0626 -0.11378078 -0.22541618 -0.11070704 -0.00521911 -2604.0626 0 40500 -2604.0626 -2604.0626 -0.15226919 -0.044282677 -0.015727545 -0.39679734 -2604.0626 0 40533 -2604.0626 -2604.0626 0.029599348 0.039325817 0.030146495 0.019325731 -2604.0626 0 Loop time of 2.24038 on 1 procs for 593 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 = -2604.06225131 -2604.06261877 -2604.06261877 Force two-norm initial, final = 1.29774 6.29817e-05 Force max component initial, final = 1.11188 2.62671e-05 Final line search alpha, max atom move = 1 2.62671e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7918 | 1.7918 | 1.7918 | 0.0 | 79.98 Neigh | 0.2074 | 0.2074 | 0.2074 | 0.0 | 9.26 Comm | 0.08075 | 0.08075 | 0.08075 | 0.0 | 3.60 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.04 Other | | 0.1594 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40533 -2604.1506 -2604.1506 -671.22018 483.79545 -722.67684 -1774.7792 -2604.1506 0 40600 -2604.1511 -2604.1511 -20.097266 21.072337 -3.5145572 -77.849577 -2604.1511 0 40700 -2604.1511 -2604.1511 0.063910639 -2.473088 4.7944606 -2.1296406 -2604.1511 0 40800 -2604.1511 -2604.1511 -0.13260908 -0.71302516 -0.97197657 1.2871745 -2604.1511 0 40900 -2604.1511 -2604.1511 -1.0886356 0.1496436 -1.6681174 -1.7474331 -2604.1511 0 41000 -2604.1511 -2604.1511 -0.0097584765 -0.022247869 -0.044452072 0.037424511 -2604.1511 0 41012 -2604.1511 -2604.1511 -0.047349122 0.049400598 -0.031643254 -0.15980471 -2604.1511 0 Loop time of 1.88575 on 1 procs for 479 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 = -2604.1506491 -2604.15106756 -2604.15106756 Force two-norm initial, final = 1.38566 0.000114423 Force max component initial, final = 1.18545 0.00010674 Final line search alpha, max atom move = 1 0.00010674 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 75.15 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 13.12 Comm | 0.067264 | 0.067264 | 0.067264 | 0.0 | 3.57 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.03 Other | | 0.1531 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41012 -2604.2445 -2604.2445 -711.98508 518.72236 -772.36672 -1882.3109 -2604.2445 0 41100 -2604.2449 -2604.2449 25.237501 54.966065 18.57398 2.1724582 -2604.2449 0 41200 -2604.2449 -2604.2449 -2.3138706 -1.9103862 2.8448224 -7.876048 -2604.2449 0 41300 -2604.2449 -2604.2449 3.564166 5.4921412 0.0048709612 5.1954859 -2604.2449 0 41400 -2604.2449 -2604.2449 0.099352739 0.095262528 1.3430102 -1.1402145 -2604.2449 0 41500 -2604.2449 -2604.2449 0.015744489 0.096208719 0.15122276 -0.20019801 -2604.2449 0 41600 -2604.2449 -2604.2449 0.0078291608 0.0032654862 0.018113354 0.002108642 -2604.2449 0 41700 -2604.2449 -2604.2449 4.4275216e-05 0.00014128222 -0.00016790344 0.00015944687 -2604.2449 0 41800 -2604.2449 -2604.2449 -2.7780467e-07 -2.0699083e-07 -2.4397928e-07 -3.8244391e-07 -2604.2449 0 41802 -2604.2449 -2604.2449 1.2113846e-07 -1.0267282e-07 1.4753327e-07 3.1855493e-07 -2604.2449 0 Loop time of 2.97489 on 1 procs for 790 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 = -2604.24445464 -2604.24492616 -2604.24492616 Force two-norm initial, final = 1.47196 2.73939e-10 Force max component initial, final = 1.25724 2.12771e-10 Final line search alpha, max atom move = 1 2.12771e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3494 | 2.3494 | 2.3494 | 0.0 | 78.97 Neigh | 0.25625 | 0.25625 | 0.25625 | 0.0 | 8.61 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 4.18 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.04 Other | | 0.2437 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41802 -2604.3436 -2604.3436 -688.61717 703.84739 -821.92479 -1947.7741 -2604.3436 0 41900 -2604.3441 -2604.3441 -0.98147167 2.3686604 0.85561988 -6.1686953 -2604.3441 0 42000 -2604.3442 -2604.3442 0.53031913 0.52008544 0.79816987 0.27270209 -2604.3442 0 42100 -2604.3442 -2604.3442 0.65329686 1.5148608 0.24531783 0.19971197 -2604.3442 0 42200 -2604.3442 -2604.3442 -0.98727907 -2.1877382 -0.2949174 -0.47918158 -2604.3442 0 42300 -2604.3442 -2604.3442 -0.02786172 0.20863846 -0.26739974 -0.024823875 -2604.3442 0 42400 -2604.3442 -2604.3442 -0.045701579 -0.022768862 0.014658583 -0.12899446 -2604.3442 0 42500 -2604.3442 -2604.3442 -0.22897387 -0.21461018 -0.15338281 -0.31892862 -2604.3442 0 42527 -2604.3442 -2604.3442 0.17259819 0.32606647 0.061809876 0.12991823 -2604.3442 0 Loop time of 2.60634 on 1 procs for 725 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 = -2604.34363409 -2604.34415094 -2604.34415094 Force two-norm initial, final = 1.56064 0.000240438 Force max component initial, final = 1.30093 0.000217774 Final line search alpha, max atom move = 1 0.000217774 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0857 | 2.0857 | 2.0857 | 0.0 | 80.02 Neigh | 0.16368 | 0.16368 | 0.16368 | 0.0 | 6.28 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 4.92 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04 Other | | 0.2275 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42527 -2604.448 -2604.448 -789.97872 588.58866 -871.28863 -2087.2362 -2604.448 0 42600 -2604.4486 -2604.4486 -46.551009 -36.45164 -177.90288 74.701493 -2604.4486 0 42700 -2604.4486 -2604.4486 20.014806 39.18903 26.256865 -5.4014758 -2604.4486 0 42800 -2604.4486 -2604.4486 1.3888022 4.9568854 -2.5147452 1.7242664 -2604.4486 0 42900 -2604.4486 -2604.4486 0.044672252 -0.030587766 -0.15343633 0.31804085 -2604.4486 0 43000 -2604.4486 -2604.4486 0.004793333 -0.010182469 0.0038955394 0.020666929 -2604.4486 0 43100 -2604.4486 -2604.4486 2.7752219e-05 0.00013440615 -1.6103352e-05 -3.5046145e-05 -2604.4486 0 43200 -2604.4486 -2604.4486 5.7643798e-07 -8.5019356e-07 2.237327e-06 3.4218052e-07 -2604.4486 0 43250 -2604.4486 -2604.4486 -1.7658597e-08 7.1924782e-08 -6.7481539e-08 -5.7419034e-08 -2604.4486 0 Loop time of 2.63398 on 1 procs for 723 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 = -2604.4479884 -2604.44857052 -2604.44857052 Force two-norm initial, final = 1.63805 1.51197e-10 Force max component initial, final = 1.39405 4.80362e-11 Final line search alpha, max atom move = 1 4.80362e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9814 | 1.9814 | 1.9814 | 0.0 | 75.23 Neigh | 0.30798 | 0.30798 | 0.30798 | 0.0 | 11.69 Comm | 0.097314 | 0.097314 | 0.097314 | 0.0 | 3.69 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.017102 | 0.017102 | 0.017102 | 0.0 | 0.65 Other | | 0.2299 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43250 -2604.5573 -2604.5573 -826.9597 624.20755 -920.78006 -2184.3066 -2604.5573 0 43300 -2604.5579 -2604.5579 -179.03905 -45.748285 -149.22569 -342.14318 -2604.5579 0 43400 -2604.5579 -2604.5579 -3.89113 -1.3610897 -7.1767546 -3.1355458 -2604.5579 0 43500 -2604.5579 -2604.5579 0.68087169 0.99864706 1.0012617 0.042706315 -2604.5579 0 43600 -2604.5579 -2604.5579 -0.21342619 -0.78034278 -0.38963265 0.52969686 -2604.5579 0 43700 -2604.5579 -2604.5579 0.0021062619 0.0036177986 0.011093664 -0.0083926763 -2604.5579 0 43800 -2604.5579 -2604.5579 8.3391019e-05 -0.00037155821 0.00032087537 0.0003008559 -2604.5579 0 43900 -2604.5579 -2604.5579 6.8455274e-08 4.9922408e-07 -3.7978667e-07 8.5928414e-08 -2604.5579 0 43986 -2604.5579 -2604.5579 -1.776352e-07 -2.5985054e-07 1.0092981e-07 -3.7398487e-07 -2604.5579 0 Loop time of 2.78261 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 = -2604.55730121 -2604.55793997 -2604.55793997 Force two-norm initial, final = 1.7178 3.22617e-10 Force max component initial, final = 1.45884 2.49776e-10 Final line search alpha, max atom move = 1 2.49776e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0873 | 2.0873 | 2.0873 | 0.0 | 75.01 Neigh | 0.23034 | 0.23034 | 0.23034 | 0.0 | 8.28 Comm | 0.095371 | 0.095371 | 0.095371 | 0.0 | 3.43 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.03 Other | | 0.3685 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 94 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 : 43986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43986 -2604.6714 -2604.6714 -862.20747 660.53398 -970.08223 -2277.0742 -2604.6714 0 44000 -2604.672 -2604.672 -270.26706 -299.43011 -540.1765 28.805426 -2604.672 0 44100 -2604.6721 -2604.6721 1.4689824 27.668054 -97.141463 73.880356 -2604.6721 0 44200 -2604.6721 -2604.6721 -2.2572267 -2.7092776 -3.3491485 -0.71325388 -2604.6721 0 44300 -2604.6721 -2604.6721 -0.5234907 -1.4386221 0.50663912 -0.63848917 -2604.6721 0 44400 -2604.6721 -2604.6721 -0.22607841 -0.092820064 -0.60996913 0.024553957 -2604.6721 0 44404 -2604.6721 -2604.6721 -0.15258168 -0.067486917 -0.43520648 0.044948353 -2604.6721 0 Loop time of 1.67553 on 1 procs for 418 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 = -2604.67137484 -2604.67207049 -2604.67207049 Force two-norm initial, final = 1.79492 0.000362319 Force max component initial, final = 1.52076 0.000290648 Final line search alpha, max atom move = 1 0.000290648 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 67.35 Neigh | 0.31622 | 0.31622 | 0.31622 | 0.0 | 18.87 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 3.77 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.03 Other | | 0.167 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44404 -2604.79 -2604.79 -895.89556 697.19413 -1019.6523 -2365.2285 -2604.79 0 44500 -2604.7908 -2604.7908 19.322741 85.589665 -34.32783 6.7063881 -2604.7908 0 44600 -2604.7908 -2604.7908 6.6577465 7.1527297 10.431532 2.388978 -2604.7908 0 44700 -2604.7908 -2604.7908 -1.063723 -1.1666033 0.59507013 -2.6196358 -2604.7908 0 44800 -2604.7908 -2604.7908 2.3781159 3.0853278 0.48305371 3.5659663 -2604.7908 0 44878 -2604.7908 -2604.7908 0.80139689 1.1324221 0.77468213 0.49708646 -2604.7908 0 Loop time of 1.81319 on 1 procs for 474 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 = -2604.79000045 -2604.79075244 -2604.79075244 Force two-norm initial, final = 1.86928 0.00100022 Force max component initial, final = 1.57958 0.000756238 Final line search alpha, max atom move = 1 0.000756238 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4039 | 1.4039 | 1.4039 | 0.0 | 77.43 Neigh | 0.21282 | 0.21282 | 0.21282 | 0.0 | 11.74 Comm | 0.049229 | 0.049229 | 0.049229 | 0.0 | 2.72 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.03 Other | | 0.1465 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44878 -2604.9129 -2604.9129 -926.59729 735.53756 -1067.3578 -2447.9717 -2604.9129 0 44900 -2604.9137 -2604.9137 18.308156 212.28615 -69.243098 -88.118585 -2604.9137 0 45000 -2604.9138 -2604.9138 -9.9137761 26.810014 -2.6780483 -53.873294 -2604.9138 0 45100 -2604.9138 -2604.9138 -3.3335122 -5.8969035 0.06822239 -4.1718554 -2604.9138 0 45200 -2604.9138 -2604.9138 0.10402765 0.78963719 0.79299085 -1.2705451 -2604.9138 0 45300 -2604.9138 -2604.9138 -0.18320305 -0.52871952 0.54946688 -0.5703565 -2604.9138 0 45362 -2604.9138 -2604.9138 -0.096689396 -0.035422118 0.0031485809 -0.25779465 -2604.9138 0 Loop time of 1.89582 on 1 procs for 484 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 = -2604.91294601 -2604.91375357 -2604.91375357 Force two-norm initial, final = 1.94011 0.000176385 Force max component initial, final = 1.63479 0.00017216 Final line search alpha, max atom move = 1 0.00017216 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 75.75 Neigh | 0.17348 | 0.17348 | 0.17348 | 0.0 | 9.15 Comm | 0.094943 | 0.094943 | 0.094943 | 0.0 | 5.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.1906 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45362 -2605.04 -2605.04 -957.0916 771.94209 -1116.7657 -2526.4512 -2605.04 0 45400 -2605.0408 -2605.0408 40.887234 -5.8994057 162.72712 -34.166012 -2605.0408 0 45500 -2605.0408 -2605.0408 -2.9967477 -4.6707549 -4.2844996 -0.034988604 -2605.0408 0 45600 -2605.0408 -2605.0408 4.6020822 6.3069735 3.6997928 3.7994803 -2605.0408 0 45700 -2605.0408 -2605.0408 0.50103391 0.20231613 0.39616278 0.90462281 -2605.0408 0 45800 -2605.0408 -2605.0408 -0.032423769 0.016469849 -0.11245112 -0.0012900387 -2605.0408 0 45850 -2605.0408 -2605.0408 -8.265961e-06 -0.0071970844 -0.0031592306 0.010331517 -2605.0408 0 Loop time of 1.87983 on 1 procs for 488 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 = -2605.03995505 -2605.04081708 -2605.04081708 Force two-norm initial, final = 2.00833 8.71933e-06 Force max component initial, final = 1.68715 6.89937e-06 Final line search alpha, max atom move = 1 6.89937e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3922 | 1.3922 | 1.3922 | 0.0 | 74.06 Neigh | 0.26546 | 0.26546 | 0.26546 | 0.0 | 14.12 Comm | 0.050726 | 0.050726 | 0.050726 | 0.0 | 2.70 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.03 Other | | 0.1707 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45850 -2605.1707 -2605.1707 -984.34632 809.98941 -1165.0719 -2597.9564 -2605.1707 0 45900 -2605.1716 -2605.1716 -218.33293 -510.70576 -146.58172 2.2886958 -2605.1716 0 46000 -2605.1717 -2605.1717 -1.0370578 -0.40530519 -5.2127615 2.5068931 -2605.1717 0 46100 -2605.1717 -2605.1717 2.5680251 -0.27189138 2.4109497 5.5650171 -2605.1717 0 46200 -2605.1717 -2605.1717 -0.15334482 0.76418114 -0.29006724 -0.93414837 -2605.1717 0 46300 -2605.1717 -2605.1717 -0.11439999 -0.46150778 0.094872998 0.023434817 -2605.1717 0 46400 -2605.1717 -2605.1717 -0.0024735126 -0.0045407688 0.001893723 -0.0047734919 -2605.1717 0 46470 -2605.1717 -2605.1717 -3.7343314e-05 -3.8452586e-05 -1.6645589e-05 -5.6931767e-05 -2605.1717 0 Loop time of 2.4084 on 1 procs for 620 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 = -2605.17074569 -2605.17165963 -2605.17165963 Force two-norm initial, final = 2.0723 5.27973e-08 Force max component initial, final = 1.73484 3.80177e-08 Final line search alpha, max atom move = 1 3.80177e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 69.10 Neigh | 0.27893 | 0.27893 | 0.27893 | 0.0 | 11.58 Comm | 0.093033 | 0.093033 | 0.093033 | 0.0 | 3.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.03 Other | | 0.3714 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46470 -2605.305 -2605.305 -1009.246 848.47007 -1212.9549 -2663.2531 -2605.305 0 46500 -2605.3059 -2605.3059 145.81896 72.250113 224.53367 140.6731 -2605.3059 0 46600 -2605.306 -2605.306 -33.862372 -87.122232 -0.1218414 -14.343042 -2605.306 0 46700 -2605.306 -2605.306 -8.9571345 -18.066606 -13.987776 5.1829786 -2605.306 0 46800 -2605.306 -2605.306 -0.39398178 0.29338916 -0.3544056 -1.1209289 -2605.306 0 46900 -2605.306 -2605.306 -0.089663314 -0.20325583 -0.0049769358 -0.060757174 -2605.306 0 47000 -2605.306 -2605.306 -0.0081777174 -0.013507319 0.037551299 -0.048577132 -2605.306 0 47100 -2605.306 -2605.306 0.0088735266 0.011058236 0.011268668 0.004293676 -2605.306 0 47200 -2605.306 -2605.306 6.6698566e-06 7.5121319e-05 -7.0421436e-05 1.5309687e-05 -2605.306 0 47264 -2605.306 -2605.306 2.4071524e-07 4.0138195e-07 6.3542796e-08 2.5722098e-07 -2605.306 0 Loop time of 3.0988 on 1 procs for 794 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 = -2605.30500629 -2605.30596918 -2605.30596918 Force two-norm initial, final = 2.13241 4.13181e-10 Force max component initial, final = 1.77839 2.68009e-10 Final line search alpha, max atom move = 1 2.68009e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2106 | 2.2106 | 2.2106 | 0.0 | 71.34 Neigh | 0.41607 | 0.41607 | 0.41607 | 0.0 | 13.43 Comm | 0.16025 | 0.16025 | 0.16025 | 0.0 | 5.17 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.03 Other | | 0.3106 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 146 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 : 47264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47264 -2605.4424 -2605.4424 -1031.4752 887.40463 -1260.3433 -2721.4868 -2605.4424 0 47300 -2605.4433 -2605.4433 142.05435 175.92868 -3.9846852 254.21906 -2605.4433 0 47400 -2605.4434 -2605.4434 -24.75811 5.7960714 -14.514332 -65.556071 -2605.4434 0 47500 -2605.4434 -2605.4434 8.7365007 -2.5276951 24.764233 3.9729639 -2605.4434 0 47600 -2605.4434 -2605.4434 1.2435391 1.0676457 1.49566 1.1673116 -2605.4434 0 47700 -2605.4434 -2605.4434 -0.13877278 -0.41138366 -0.61976297 0.6148283 -2605.4434 0 47800 -2605.4434 -2605.4434 0.89907902 -0.5979162 1.1840337 2.1111196 -2605.4434 0 47812 -2605.4434 -2605.4434 0.6713428 0.54318799 1.2094475 0.26139292 -2605.4434 0 Loop time of 2.21391 on 1 procs for 548 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 = -2605.44239478 -2605.44340291 -2605.44340291 Force two-norm initial, final = 2.18817 0.00109287 Force max component initial, final = 1.81721 0.000807562 Final line search alpha, max atom move = 1 0.000807562 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6032 | 1.6032 | 1.6032 | 0.0 | 72.42 Neigh | 0.37442 | 0.37442 | 0.37442 | 0.0 | 16.91 Comm | 0.075784 | 0.075784 | 0.075784 | 0.0 | 3.42 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.03 Other | | 0.1596 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 140 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 : 47812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47812 -2605.5825 -2605.5825 -1050.1256 927.34192 -1305.9247 -2771.794 -2605.5825 0 47900 -2605.5836 -2605.5836 -6.801271 -8.1777967 -11.987986 -0.23803058 -2605.5836 0 48000 -2605.5836 -2605.5836 -0.46135648 -0.17603708 -5.6851604 4.4771281 -2605.5836 0 48100 -2605.5836 -2605.5836 1.1930575 6.533031 -0.87189514 -2.0819635 -2605.5836 0 48200 -2605.5836 -2605.5836 0.041369972 -0.049975132 0.24502514 -0.070940089 -2605.5836 0 48300 -2605.5836 -2605.5836 -0.016107614 -0.015187946 -0.0092194739 -0.023915422 -2605.5836 0 48400 -2605.5836 -2605.5836 -0.0038210178 -0.0041127281 -0.0019085874 -0.0054417378 -2605.5836 0 48500 -2605.5836 -2605.5836 0.0048634965 0.0083271746 0.0023325673 0.0039307475 -2605.5836 0 48600 -2605.5836 -2605.5836 -3.1682581e-07 -3.1900137e-07 -1.9118996e-07 -4.4028609e-07 -2605.5836 0 48700 -2605.5836 -2605.5836 -1.4059781e-07 -2.5465991e-07 -4.1904822e-07 2.5191471e-07 -2605.5836 0 48718 -2605.5836 -2605.5836 1.6461745e-07 3.6967338e-07 -5.2083143e-08 1.7626212e-07 -2605.5836 0 Loop time of 2.08847 on 1 procs for 906 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 = -2605.58253549 -2605.58358493 -2605.58358493 Force two-norm initial, final = 2.23888 2.92487e-10 Force max component initial, final = 1.85074 2.46819e-10 Final line search alpha, max atom move = 1 2.46819e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6419 | 1.6419 | 1.6419 | 0.0 | 78.62 Neigh | 0.17686 | 0.17686 | 0.17686 | 0.0 | 8.47 Comm | 0.078612 | 0.078612 | 0.078612 | 0.0 | 3.76 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.05 Other | | 0.1899 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 48718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48718 -2605.725 -2605.725 -1066.9752 966.66192 -1353.2388 -2814.3486 -2605.725 0 48800 -2605.7261 -2605.7261 -96.663889 -20.921284 -116.81115 -152.25923 -2605.7261 0 48900 -2605.7261 -2605.7261 -3.5790856 -7.9278197 -5.9698797 3.1604426 -2605.7261 0 49000 -2605.7261 -2605.7261 -0.033703709 2.7057109 1.3531659 -4.1599879 -2605.7261 0 49100 -2605.7261 -2605.7261 -1.1537782 -0.61874053 -1.2332098 -1.6093842 -2605.7261 0 49200 -2605.7261 -2605.7261 -0.030357823 0.22723598 -0.027675427 -0.29063402 -2605.7261 0 49300 -2605.7261 -2605.7261 0.0021773516 -0.0061606594 0.0021062618 0.010586452 -2605.7261 0 49400 -2605.7261 -2605.7261 -0.0071939248 -0.019447511 0.013953875 -0.016088139 -2605.7261 0 49500 -2605.7261 -2605.7261 9.9343351e-07 -3.8941297e-06 -6.7130102e-06 1.358744e-05 -2605.7261 0 49600 -2605.7261 -2605.7261 8.9525637e-09 -3.281591e-08 -1.4284645e-07 2.0252005e-07 -2605.7261 0 49606 -2605.7261 -2605.7261 -1.7209803e-07 -3.7356601e-07 -3.7306612e-07 2.3033803e-07 -2605.7261 0 Loop time of 1.71148 on 1 procs for 888 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 = -2605.72501975 -2605.726104 -2605.726104 Force two-norm initial, final = 2.2852 4.16052e-10 Force max component initial, final = 1.87908 2.49408e-10 Final line search alpha, max atom move = 1 2.49408e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 78.64 Neigh | 0.12237 | 0.12237 | 0.12237 | 0.0 | 7.15 Comm | 0.074334 | 0.074334 | 0.074334 | 0.0 | 4.34 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.1676 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49606 -2605.8694 -2605.8694 -1079.7359 1006.9743 -1398.5229 -2847.659 -2605.8694 0 49700 -2605.8705 -2605.8705 -57.524168 28.670818 -126.05668 -75.186643 -2605.8705 0 49800 -2605.8705 -2605.8705 5.4070375 5.0988979 -1.3411734 12.463388 -2605.8705 0 49900 -2605.8705 -2605.8705 1.4774644 2.0144777 3.0579376 -0.64002224 -2605.8705 0 50000 -2605.8705 -2605.8705 -0.0046307523 0.0039246665 0.022636568 -0.040453491 -2605.8705 0 50100 -2605.8705 -2605.8705 0.00013008543 0.00011209945 0.0010253947 -0.00074723783 -2605.8705 0 50200 -2605.8705 -2605.8705 -7.7747578e-05 -0.00010253863 -4.5527099e-05 -8.5177004e-05 -2605.8705 0 50300 -2605.8705 -2605.8705 1.2796185e-07 2.0197899e-08 1.2188319e-07 2.4180446e-07 -2605.8705 0 50356 -2605.8705 -2605.8705 -4.964349e-09 3.5594138e-08 2.3690187e-08 -7.4177371e-08 -2605.8705 0 Loop time of 1.77288 on 1 procs for 750 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 = -2605.8693979 -2605.87051137 -2605.87051137 Force two-norm initial, final = 2.32571 9.62902e-11 Force max component initial, final = 1.90126 4.95254e-11 Final line search alpha, max atom move = 1 4.95254e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 76.46 Neigh | 0.21123 | 0.21123 | 0.21123 | 0.0 | 11.91 Comm | 0.052993 | 0.052993 | 0.052993 | 0.0 | 2.99 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.1521 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50356 -2606.0152 -2606.0152 -1088.8064 1047.7249 -1442.8619 -2871.2821 -2606.0152 0 50400 -2606.0163 -2606.0163 -308.8999 -178.11292 -686.87762 -61.709157 -2606.0163 0 50500 -2606.0163 -2606.0163 -38.813468 -23.010733 -45.819167 -47.610505 -2606.0163 0 50600 -2606.0163 -2606.0163 -1.0489129 -1.1098993 0.47581473 -2.5126541 -2606.0163 0 50700 -2606.0163 -2606.0163 0.62575444 1.1981615 1.1119335 -0.43283171 -2606.0163 0 50800 -2606.0163 -2606.0163 0.12774257 -0.053870692 0.13589167 0.30120673 -2606.0163 0 50900 -2606.0163 -2606.0163 0.0013432939 0.001601411 0.0024100999 1.8370616e-05 -2606.0163 0 51000 -2606.0163 -2606.0163 -3.5041832e-05 2.3685459e-06 4.1956214e-06 -0.00011168966 -2606.0163 0 51092 -2606.0163 -2606.0163 -3.8961117e-07 -4.9563609e-07 -4.4637876e-07 -2.2681867e-07 -2606.0163 0 Loop time of 1.2871 on 1 procs for 736 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 = -2606.01518285 -2606.0163185 -2606.0163185 Force two-norm initial, final = 2.36035 7.31974e-10 Force max component initial, final = 1.91696 3.30883e-10 Final line search alpha, max atom move = 1 3.30883e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99525 | 0.99525 | 0.99525 | 0.0 | 77.32 Neigh | 0.11848 | 0.11848 | 0.11848 | 0.0 | 9.21 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 3.92 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.06 Other | | 0.122 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51092 -2606.162 -2606.162 -1347.134 952.61202 -1500.2841 -3493.7299 -2606.162 0 51100 -2606.1629 -2606.1629 155.67283 196.7098 247.68696 22.621734 -2606.1629 0 51200 -2606.1633 -2606.1633 -0.88268104 10.785827 -13.650348 0.21647818 -2606.1633 0 51300 -2606.1633 -2606.1633 -1.7938895 -4.6083494 -0.67899317 -0.09432582 -2606.1633 0 51400 -2606.1633 -2606.1633 -1.6406974 -7.4996361 -1.415819 3.9933628 -2606.1633 0 51500 -2606.1633 -2606.1633 -0.73520876 -0.37488167 -2.0583409 0.22759625 -2606.1633 0 51600 -2606.1633 -2606.1633 -0.53035262 -0.71981899 -0.52592295 -0.34531592 -2606.1633 0 51700 -2606.1633 -2606.1633 -0.75155548 -0.92925499 -1.0092595 -0.31615193 -2606.1633 0 51764 -2606.1633 -2606.1633 -0.29219989 -0.16494067 0.02246172 -0.73412071 -2606.1633 0 Loop time of 1.30722 on 1 procs for 672 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 = -2606.16202317 -2606.16330637 -2606.16330637 Force two-norm initial, final = 2.71038 0.000742148 Force max component initial, final = 2.33244 0.00049011 Final line search alpha, max atom move = 1 0.00049011 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99956 | 0.99956 | 0.99956 | 0.0 | 76.46 Neigh | 0.12133 | 0.12133 | 0.12133 | 0.0 | 9.28 Comm | 0.051066 | 0.051066 | 0.051066 | 0.0 | 3.91 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.05 Other | | 0.1344 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 76 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 : 51764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51764 -2606.3096 -2606.3096 -1096.8666 1131.5681 -1529.5504 -2892.6173 -2606.3096 0 51800 -2606.3107 -2606.3107 -446.92505 -157.57219 -586.10188 -597.10108 -2606.3107 0 51900 -2606.3107 -2606.3107 -0.73941137 0.15369544 0.84277094 -3.2147005 -2606.3107 0 52000 -2606.3107 -2606.3107 -4.0072692 -3.5996976 0.50304944 -8.9251594 -2606.3107 0 52100 -2606.3107 -2606.3107 1.210819 1.4806653 1.7497973 0.4019944 -2606.3107 0 52200 -2606.3107 -2606.3107 -0.20186732 -0.38649042 -0.057757808 -0.16135373 -2606.3107 0 52300 -2606.3107 -2606.3107 -0.0055340015 -0.026691118 0.015852376 -0.005763262 -2606.3107 0 52372 -2606.3107 -2606.3107 -0.0022122224 -0.0043594682 0.0023801155 -0.0046573147 -2606.3107 0 Loop time of 1.14786 on 1 procs for 608 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 = -2606.30958449 -2606.31074268 -2606.31074268 Force two-norm initial, final = 2.41453 5.18747e-06 Force max component initial, final = 1.93105 3.10915e-06 Final line search alpha, max atom move = 1 3.10915e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88973 | 0.88973 | 0.88973 | 0.0 | 77.51 Neigh | 0.090672 | 0.090672 | 0.090672 | 0.0 | 7.90 Comm | 0.063232 | 0.063232 | 0.063232 | 0.0 | 5.51 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.06 Other | | 0.1034 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52372 -2606.4567 -2606.4567 -1092.7994 1173.6738 -1570.2145 -2881.8575 -2606.4567 0 52400 -2606.4578 -2606.4578 92.011878 160.25447 -38.654863 154.43603 -2606.4578 0 52500 -2606.4579 -2606.4579 -9.8300729 -22.778738 1.3274311 -8.0389115 -2606.4579 0 52600 -2606.4579 -2606.4579 -0.0066492141 -1.0631554 3.9339939 -2.8907862 -2606.4579 0 52700 -2606.4579 -2606.4579 -0.87694194 0.10058135 -0.60200299 -2.1294042 -2606.4579 0 52800 -2606.4579 -2606.4579 -0.00097276557 -0.0064856809 -0.037555444 0.041122828 -2606.4579 0 52885 -2606.4579 -2606.4579 -0.0071719772 -0.0092226775 -0.011227853 -0.0010654012 -2606.4579 0 Loop time of 1.77576 on 1 procs for 513 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 = -2606.45670234 -2606.4578562 -2606.4578562 Force two-norm initial, final = 2.42878 1.45069e-05 Force max component initial, final = 1.9238 7.49508e-06 Final line search alpha, max atom move = 1 7.49508e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 81.43 Neigh | 0.098055 | 0.098055 | 0.098055 | 0.0 | 5.52 Comm | 0.063045 | 0.063045 | 0.063045 | 0.0 | 3.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.03 Other | | 0.1679 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52885 -2606.6028 -2606.6028 -1084.1003 1215.8966 -1609.2639 -2858.9335 -2606.6028 0 52900 -2606.6038 -2606.6038 -528.83638 -1233.8436 -294.76759 -57.897902 -2606.6038 0 53000 -2606.604 -2606.604 -44.273942 -15.458755 -14.830696 -102.53238 -2606.604 0 53100 -2606.604 -2606.604 -4.9639499 0.055125628 -4.1166067 -10.830369 -2606.604 0 53136 -2606.604 -2606.604 0.43814341 0.85639109 0.083210099 0.37482903 -2606.604 0 Loop time of 1.01406 on 1 procs for 251 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 = -2606.60283952 -2606.60397963 -2606.60397963 Force two-norm initial, final = 2.43591 0.00101954 Force max component initial, final = 1.90842 0.000571629 Final line search alpha, max atom move = 1 0.000571629 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66359 | 0.66359 | 0.66359 | 0.0 | 65.44 Neigh | 0.23598 | 0.23598 | 0.23598 | 0.0 | 23.27 Comm | 0.042133 | 0.042133 | 0.042133 | 0.0 | 4.15 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.03 Other | | 0.07198 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53136 -2606.7473 -2606.7473 -1069.6852 1259.1909 -1646.3806 -2821.8659 -2606.7473 0 53200 -2606.7484 -2606.7484 -220.23625 -463.6739 -45.022814 -152.01204 -2606.7484 0 53300 -2606.7484 -2606.7484 -3.8010742 -8.4561527 4.9574078 -7.9044779 -2606.7484 0 53400 -2606.7484 -2606.7484 3.4805546 3.4227238 2.8437242 4.1752159 -2606.7484 0 53500 -2606.7484 -2606.7484 2.5251225 5.2587824 2.3810526 -0.064467503 -2606.7484 0 53600 -2606.7484 -2606.7484 0.0004141598 0.010006692 0.0019600405 -0.010724253 -2606.7484 0 53700 -2606.7484 -2606.7484 4.8438754e-07 9.2362102e-06 -5.2674284e-06 -2.5156192e-06 -2606.7484 0 53747 -2606.7484 -2606.7484 -7.2079838e-07 -2.0561766e-06 1.3422225e-06 -1.4484411e-06 -2606.7484 0 Loop time of 1.86552 on 1 procs for 611 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 = -2606.74727982 -2606.74839836 -2606.74839836 Force two-norm initial, final = 2.4352 1.92114e-09 Force max component initial, final = 1.88361 1.37242e-09 Final line search alpha, max atom move = 1 1.37242e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 76.93 Neigh | 0.2473 | 0.2473 | 0.2473 | 0.0 | 13.26 Comm | 0.063619 | 0.063619 | 0.063619 | 0.0 | 3.41 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.04 Other | | 0.1186 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62845 ave 62845 max 62845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62845 Ave neighs/atom = 541.767 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53747 -2606.8893 -2606.8893 -1050.6024 1300.9394 -1681.7178 -2771.0287 -2606.8893 0 53800 -2606.8903 -2606.8903 -103.1723 -6.1036552 -138.11219 -165.30105 -2606.8903 0 53900 -2606.8903 -2606.8903 2.1319314 -7.3094448 16.178759 -2.4735203 -2606.8903 0 54000 -2606.8903 -2606.8903 -0.36103304 -1.2706927 6.8531042 -6.6655106 -2606.8903 0 54013 -2606.8903 -2606.8903 -0.043855386 -0.41516735 0.57696342 -0.29336223 -2606.8903 0 Loop time of 1.06047 on 1 procs for 266 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 = -2606.88926717 -2606.89034849 -2606.89034849 Force two-norm initial, final = 2.42635 0.000639624 Force max component initial, final = 1.84961 0.000385109 Final line search alpha, max atom move = 1 0.000385109 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72967 | 0.72967 | 0.72967 | 0.0 | 68.81 Neigh | 0.21514 | 0.21514 | 0.21514 | 0.0 | 20.29 Comm | 0.035004 | 0.035004 | 0.035004 | 0.0 | 3.30 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.03 Other | | 0.08027 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62829 ave 62829 max 62829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62829 Ave neighs/atom = 541.629 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54013 -2607.028 -2607.028 -1025.1988 1343.1463 -1714.135 -2704.6077 -2607.028 0 54100 -2607.029 -2607.029 -181.20121 95.983611 -483.32517 -156.26207 -2607.029 0 54200 -2607.029 -2607.029 -12.165213 21.755281 -32.830511 -25.42041 -2607.029 0 54300 -2607.029 -2607.029 -0.33785138 -1.2407164 2.0592184 -1.8320561 -2607.029 0 54400 -2607.029 -2607.029 1.9390776 2.181759 2.0202142 1.6152595 -2607.029 0 54500 -2607.029 -2607.029 -1.3827827e-06 -0.0030433389 -0.0051368389 0.0081760294 -2607.029 0 54600 -2607.029 -2607.029 0.0010503502 0.0015843058 0.00039691335 0.0011698315 -2607.029 0 54655 -2607.029 -2607.029 2.0880524e-05 5.1666686e-05 -4.6906653e-05 5.7881539e-05 -2607.029 0 Loop time of 1.74508 on 1 procs for 642 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 = -2607.02798299 -2607.02901859 -2607.02901859 Force two-norm initial, final = 2.40894 7.66888e-08 Force max component initial, final = 1.80522 3.8634e-08 Final line search alpha, max atom move = 1 3.8634e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3132 | 1.3132 | 1.3132 | 0.0 | 75.25 Neigh | 0.22483 | 0.22483 | 0.22483 | 0.0 | 12.88 Comm | 0.046119 | 0.046119 | 0.046119 | 0.0 | 2.64 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.04 Other | | 0.16 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62829 ave 62829 max 62829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62829 Ave neighs/atom = 541.629 Neighbor list builds = 140 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 : 54655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54655 -2607.1626 -2607.1626 -993.47421 1386.1034 -1745.2404 -2621.2856 -2607.1626 0 54700 -2607.1635 -2607.1635 74.216064 130.89279 58.347119 33.408285 -2607.1635 0 54800 -2607.1635 -2607.1635 -0.96729664 -0.70258543 -0.69720197 -1.5021025 -2607.1635 0 54900 -2607.1635 -2607.1635 -0.72584696 -0.79561108 -0.58182991 -0.8000999 -2607.1635 0 55000 -2607.1635 -2607.1635 0.012712392 -0.37556736 0.10516516 0.30853938 -2607.1635 0 55100 -2607.1635 -2607.1635 0.030886452 0.0083544733 0.020930576 0.063374307 -2607.1635 0 55153 -2607.1635 -2607.1635 -0.0030682746 -0.0041077362 -0.0038382307 -0.0012588568 -2607.1635 0 Loop time of 1.81 on 1 procs for 498 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 = -2607.16257081 -2607.16354979 -2607.16354979 Force two-norm initial, final = 2.38327 3.96921e-06 Force max component initial, final = 1.74955 2.74147e-06 Final line search alpha, max atom move = 1 2.74147e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.37 | 1.37 | 1.37 | 0.0 | 75.69 Neigh | 0.14409 | 0.14409 | 0.14409 | 0.0 | 7.96 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 6.46 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.04 Other | | 0.1782 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55153 -2607.2922 -2607.2922 -1018.7645 1279.5087 -1805.0684 -2530.7338 -2607.2922 0 55200 -2607.2931 -2607.2931 -65.719629 -276.02068 71.522673 7.3391209 -2607.2931 0 55300 -2607.2931 -2607.2931 -8.9230652 -3.2482496 -32.875956 9.3550099 -2607.2931 0 55400 -2607.2931 -2607.2931 0.78168033 1.8657164 0.96660794 -0.48728339 -2607.2931 0 55500 -2607.2931 -2607.2931 0.21801521 0.22152194 0.097508684 0.33501501 -2607.2931 0 55550 -2607.2931 -2607.2931 0.0058657634 0.044792946 -0.029701076 0.0025054207 -2607.2931 0 Loop time of 1.54359 on 1 procs for 397 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 = -2607.29223205 -2607.2931478 -2607.2931478 Force two-norm initial, final = 2.32661 5.26217e-05 Force max component initial, final = 1.68905 2.98935e-05 Final line search alpha, max atom move = 1 2.98935e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 74.24 Neigh | 0.18061 | 0.18061 | 0.18061 | 0.0 | 11.70 Comm | 0.051798 | 0.051798 | 0.051798 | 0.0 | 3.36 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.04 Other | | 0.1645 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55550 -2607.416 -2607.416 -910.73695 1469.3625 -1798.3946 -2403.1787 -2607.416 0 55600 -2607.4168 -2607.4168 313.20582 209.58521 521.15421 208.87802 -2607.4168 0 55700 -2607.4168 -2607.4168 -1.821079 3.7180548 0.6555753 -9.8368671 -2607.4168 0 55800 -2607.4168 -2607.4168 -4.8798038 -4.2405017 -3.1299735 -7.268936 -2607.4168 0 55900 -2607.4168 -2607.4168 5.2766077 4.6176929 5.7474234 5.4647067 -2607.4168 0 56000 -2607.4168 -2607.4168 0.11417046 0.18648619 0.10559736 0.050427837 -2607.4168 0 56100 -2607.4168 -2607.4168 -0.034615011 -0.086981036 0.010803096 -0.027667095 -2607.4168 0 56200 -2607.4168 -2607.4168 0.0049678696 -0.00050601507 0.012826358 0.0025832659 -2607.4168 0 56300 -2607.4168 -2607.4168 9.6261822e-05 0.00038070105 -0.00013062031 3.8704731e-05 -2607.4168 0 56360 -2607.4168 -2607.4168 -1.4750277e-08 8.5182415e-09 -4.3916868e-10 -5.2329904e-08 -2607.4168 0 Loop time of 2.04847 on 1 procs for 810 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 = -2607.41599195 -2607.41682778 -2607.41682778 Force two-norm initial, final = 2.306 1.81676e-10 Force max component initial, final = 1.60387 4.16698e-11 Final line search alpha, max atom move = 1 4.16698e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6116 | 1.6116 | 1.6116 | 0.0 | 78.68 Neigh | 0.14264 | 0.14264 | 0.14264 | 0.0 | 6.96 Comm | 0.096858 | 0.096858 | 0.096858 | 0.0 | 4.73 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.05 Other | | 0.196 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56360 -2607.5328 -2607.5328 -858.58639 1510.6794 -1820.0108 -2266.4277 -2607.5328 0 56400 -2607.5335 -2607.5335 -243.63603 -32.611338 -361.56395 -336.73281 -2607.5335 0 56500 -2607.5335 -2607.5335 -1.6006773 2.5061279 -1.8968959 -5.4112639 -2607.5335 0 56600 -2607.5335 -2607.5335 -0.20167378 0.67237825 -0.48195909 -0.7954405 -2607.5335 0 56636 -2607.5335 -2607.5335 -1.5364641 -1.0785934 -2.3268167 -1.2039822 -2607.5335 0 Loop time of 1.06259 on 1 procs for 276 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 = -2607.53278311 -2607.5335343 -2607.5335343 Force two-norm initial, final = 2.25506 0.00211345 Force max component initial, final = 1.51256 0.00155287 Final line search alpha, max atom move = 1 0.00155287 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77579 | 0.77579 | 0.77579 | 0.0 | 73.01 Neigh | 0.17258 | 0.17258 | 0.17258 | 0.0 | 16.24 Comm | 0.053877 | 0.053877 | 0.053877 | 0.0 | 5.07 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.04 Other | | 0.05988 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 84 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 : 56636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56636 -2607.6416 -2607.6416 -800.64359 1550.1915 -1840.5228 -2111.5994 -2607.6416 0 56700 -2607.6422 -2607.6422 18.105832 5.7731612 48.759356 -0.21502002 -2607.6422 0 56800 -2607.6422 -2607.6422 8.8324934 -3.6554057 26.232254 3.9206322 -2607.6422 0 56900 -2607.6422 -2607.6422 -8.1310146 -15.518159 3.8914546 -12.766339 -2607.6422 0 57000 -2607.6422 -2607.6422 0.0069159013 0.001070894 -0.12271811 0.14239492 -2607.6422 0 57100 -2607.6422 -2607.6422 -0.011389442 0.00088449034 -0.016467243 -0.018585574 -2607.6422 0 57200 -2607.6422 -2607.6422 -0.00092330909 -0.0005238966 -0.00091374605 -0.0013322846 -2607.6422 0 57284 -2607.6422 -2607.6422 0.00014484175 -0.00038648186 0.00029489503 0.00052611209 -2607.6422 0 Loop time of 1.72851 on 1 procs for 648 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 = -2607.64158994 -2607.6422495 -2607.6422495 Force two-norm initial, final = 2.19781 4.80292e-07 Force max component initial, final = 1.40919 3.51107e-07 Final line search alpha, max atom move = 1 3.51107e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 74.54 Neigh | 0.18649 | 0.18649 | 0.18649 | 0.0 | 10.79 Comm | 0.052831 | 0.052831 | 0.052831 | 0.0 | 3.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.05 Other | | 0.1997 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57284 -2607.7414 -2607.7414 -732.11234 1590.8296 -1852.6416 -1934.525 -2607.7414 0 57300 -2607.7419 -2607.7419 -16.256819 36.752167 -23.754694 -61.767932 -2607.7419 0 57400 -2607.7419 -2607.7419 0.4997177 15.63977 1.8241176 -15.964734 -2607.7419 0 57500 -2607.7419 -2607.7419 -1.9539807 -0.21232381 0.12366852 -5.7732868 -2607.7419 0 57600 -2607.7419 -2607.7419 -0.03056259 -1.8049182 3.3431104 -1.6298799 -2607.7419 0 57700 -2607.7419 -2607.7419 0.40171557 0.95814766 0.54281486 -0.29581582 -2607.7419 0 57800 -2607.7419 -2607.7419 0.013759478 0.025790073 0.0058594294 0.0096289312 -2607.7419 0 57900 -2607.7419 -2607.7419 0.00057678705 0.0011096513 0.00053542798 8.5281914e-05 -2607.7419 0 58000 -2607.7419 -2607.7419 2.463353e-08 1.057779e-07 -2.721581e-08 -4.6615028e-09 -2607.7419 0 58085 -2607.7419 -2607.7419 6.9171294e-07 1.4034431e-06 3.6146335e-07 3.1023238e-07 -2607.7419 0 Loop time of 2.50556 on 1 procs for 801 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 = -2607.74136473 -2607.74192925 -2607.74192925 Force two-norm initial, final = 2.13208 9.92628e-10 Force max component initial, final = 1.29099 9.36511e-10 Final line search alpha, max atom move = 1 9.36511e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0211 | 2.0211 | 2.0211 | 0.0 | 80.67 Neigh | 0.14527 | 0.14527 | 0.14527 | 0.0 | 5.80 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 4.48 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.04 Other | | 0.2257 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58085 -2607.831 -2607.831 -657.48598 1629.1214 -1863.1361 -1738.4432 -2607.831 0 58100 -2607.8315 -2607.8315 -130.90334 -107.50373 -40.274772 -244.93153 -2607.8315 0 58200 -2607.8315 -2607.8315 -4.9382948 -11.677733 -10.871488 7.7343363 -2607.8315 0 58300 -2607.8315 -2607.8315 -4.3034233 7.2531359 -7.7425669 -12.420839 -2607.8315 0 58400 -2607.8315 -2607.8315 -0.051994102 -0.42456143 -0.24992291 0.51850203 -2607.8315 0 58425 -2607.8315 -2607.8315 0.056366331 -0.34964474 0.35923153 0.15951221 -2607.8315 0 Loop time of 0.591301 on 1 procs for 340 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 = -2607.83104443 -2607.8315117 -2607.8315117 Force two-norm initial, final = 2.06262 0.000562422 Force max component initial, final = 1.24332 0.000239728 Final line search alpha, max atom move = 1 0.000239728 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44646 | 0.44646 | 0.44646 | 0.0 | 75.50 Neigh | 0.064869 | 0.064869 | 0.064869 | 0.0 | 10.97 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 4.00 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.06 Other | | 0.05587 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58425 -2607.9096 -2607.9096 -575.10667 1665.5002 -1869.0838 -1521.7364 -2607.9096 0 58500 -2607.9099 -2607.9099 -26.285989 -3.0517105 -5.711928 -70.094328 -2607.9099 0 58600 -2607.9099 -2607.9099 3.6595719 5.8068091 3.1815401 1.9903665 -2607.9099 0 58700 -2607.9099 -2607.9099 0.52269317 0.60860035 0.35379746 0.6056817 -2607.9099 0 58800 -2607.9099 -2607.9099 0.0098489598 0.012323269 0.0076116788 0.0096119312 -2607.9099 0 58900 -2607.9099 -2607.9099 -0.00031164565 -0.00054765904 -0.00041848556 3.1207641e-05 -2607.9099 0 59000 -2607.9099 -2607.9099 1.5716734e-07 4.0118196e-07 -3.0223228e-07 3.7255234e-07 -2607.9099 0 59006 -2607.9099 -2607.9099 1.9272659e-07 -5.2770359e-07 6.9517649e-07 4.1070687e-07 -2607.9099 0 Loop time of 1.5605 on 1 procs for 581 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 = -2607.90955551 -2607.90992702 -2607.90992702 Force two-norm initial, final = 1.99019 7.26332e-10 Force max component initial, final = 1.24726 4.63908e-10 Final line search alpha, max atom move = 1 4.63908e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 79.38 Neigh | 0.055266 | 0.055266 | 0.055266 | 0.0 | 3.54 Comm | 0.061296 | 0.061296 | 0.061296 | 0.0 | 3.93 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.04 Other | | 0.2045 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59006 -2607.9758 -2607.9758 -485.15713 1700.7036 -1871.3556 -1284.8194 -2607.9758 0 59100 -2607.9761 -2607.9761 -22.304548 31.702385 24.191249 -122.80728 -2607.9761 0 59200 -2607.9761 -2607.9761 0.4214936 4.3637057 -2.2840392 -0.81518571 -2607.9761 0 59300 -2607.9761 -2607.9761 -0.51948999 2.2959655 -0.65324928 -3.2011862 -2607.9761 0 59357 -2607.9761 -2607.9761 -0.18695443 -0.20324174 -0.29233558 -0.065285961 -2607.9761 0 Loop time of 1.38847 on 1 procs for 351 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 = -2607.97582768 -2607.97610867 -2607.97610867 Force two-norm initial, final = 1.9187 0.000331665 Force max component initial, final = 1.24875 0.00019508 Final line search alpha, max atom move = 1 0.00019508 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 78.94 Neigh | 0.16061 | 0.16061 | 0.16061 | 0.0 | 11.57 Comm | 0.059721 | 0.059721 | 0.059721 | 0.0 | 4.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.04 Other | | 0.07144 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59357 -2608.0288 -2608.0288 -387.75809 1733.1589 -1869.0005 -1027.4327 -2608.0288 0 59400 -2608.029 -2608.029 -36.538535 -3.6313762 -97.165285 -8.8189434 -2608.029 0 59500 -2608.029 -2608.029 -2.3241227 -13.02373 3.1545419 2.8968201 -2608.029 0 59600 -2608.029 -2608.029 -0.60279021 0.057022234 -0.936171 -0.92922185 -2608.029 0 59700 -2608.029 -2608.029 -0.29647849 0.024752331 -0.20543964 -0.70874818 -2608.029 0 59800 -2608.029 -2608.029 0.0016160466 0.013565143 0.0076535068 -0.01637051 -2608.029 0 59900 -2608.029 -2608.029 0.00017092584 -0.0014196242 0.0071191448 -0.0051867431 -2608.029 0 60000 -2608.029 -2608.029 -0.0039546013 -0.0029238858 -0.0008701469 -0.0080697712 -2608.029 0 60100 -2608.029 -2608.029 3.9541101e-05 3.2919667e-05 3.5920798e-05 4.9782839e-05 -2608.029 0 60157 -2608.029 -2608.029 3.1129669e-07 2.7702326e-06 7.2691313e-06 -9.1054738e-06 -2608.029 0 Loop time of 1.98552 on 1 procs for 800 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 = -2608.02880675 -2608.02900618 -2608.02900618 Force two-norm initial, final = 1.85104 8.0397e-09 Force max component initial, final = 1.24716 6.076e-09 Final line search alpha, max atom move = 1 6.076e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5166 | 1.5166 | 1.5166 | 0.0 | 76.38 Neigh | 0.13182 | 0.13182 | 0.13182 | 0.0 | 6.64 Comm | 0.081477 | 0.081477 | 0.081477 | 0.0 | 4.10 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.05 Other | | 0.2545 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60157 -2608.0675 -2608.0675 -282.59261 1763.4438 -1861.3211 -749.90046 -2608.0675 0 60200 -2608.0676 -2608.0676 5.1993378 1.9775912 24.811938 -11.191516 -2608.0676 0 60300 -2608.0676 -2608.0676 -3.7790182 -6.9542852 0.22087945 -4.6036488 -2608.0676 0 60400 -2608.0676 -2608.0676 0.12783526 0.035147871 0.12683607 0.22152185 -2608.0676 0 60414 -2608.0676 -2608.0676 -0.61380808 -0.67454213 -0.7359389 -0.4309432 -2608.0676 0 Loop time of 0.797875 on 1 procs for 257 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 = -2608.06746684 -2608.06759911 -2608.06759911 Force two-norm initial, final = 1.79206 0.000811566 Force max component initial, final = 1.24202 0.000491094 Final line search alpha, max atom move = 1 0.000491094 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58937 | 0.58937 | 0.58937 | 0.0 | 73.87 Neigh | 0.13186 | 0.13186 | 0.13186 | 0.0 | 16.53 Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 2.47 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.04 Other | | 0.05656 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60414 -2608.0908 -2608.0908 -171.13724 1789.9375 -1849.8553 -453.49396 -2608.0908 0 60500 -2608.0909 -2608.0909 -0.55083825 -2.7649928 13.249682 -12.137204 -2608.0909 0 60600 -2608.0909 -2608.0909 1.5851196 -0.82345414 -0.13189182 5.7107049 -2608.0909 0 60700 -2608.0909 -2608.0909 0.94407293 3.4889757 -1.5333677 0.87661078 -2608.0909 0 60800 -2608.0909 -2608.0909 -0.14897989 -0.063513483 -0.53023794 0.14681175 -2608.0909 0 60900 -2608.0909 -2608.0909 -0.0062516471 -0.0254971 0.01772798 -0.01098582 -2608.0909 0 61000 -2608.0909 -2608.0909 -0.00023918105 -0.00035447272 -0.00017276543 -0.00019030501 -2608.0909 0 61100 -2608.0909 -2608.0909 -1.5802158e-06 -1.6833771e-05 1.7353854e-05 -5.2607303e-06 -2608.0909 0 61142 -2608.0909 -2608.0909 1.8445638e-06 1.3340961e-05 -1.3422652e-05 5.6153823e-06 -2608.0909 0 Loop time of 1.80135 on 1 procs for 728 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 = -2608.09082861 -2608.09091199 -2608.09091199 Force two-norm initial, final = 1.7476 1.3252e-08 Force max component initial, final = 1.23436 8.95693e-09 Final line search alpha, max atom move = 1 8.95693e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5063 | 1.5063 | 1.5063 | 0.0 | 83.62 Neigh | 0.068218 | 0.068218 | 0.068218 | 0.0 | 3.79 Comm | 0.04674 | 0.04674 | 0.04674 | 0.0 | 2.59 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.179 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61142 -2608.098 -2608.098 -51.765719 1814.5011 -1832.0483 -137.74995 -2608.098 0 61200 -2608.098 -2608.098 4.7894637 8.3509821 3.4921193 2.5252897 -2608.098 0 61300 -2608.098 -2608.098 -0.18707184 -0.034563417 -0.14591951 -0.38073259 -2608.098 0 61384 -2608.098 -2608.098 -0.023840453 -0.02468358 -0.0093911538 -0.037446625 -2608.098 0 Loop time of 0.601591 on 1 procs for 242 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 = -2608.0979723 -2608.09802997 -2608.09802997 Force two-norm initial, final = 1.72336 4.8546e-05 Force max component initial, final = 1.22247 2.4987e-05 Final line search alpha, max atom move = 1 2.4987e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51744 | 0.51744 | 0.51744 | 0.0 | 86.01 Neigh | 0.012318 | 0.012318 | 0.012318 | 0.0 | 2.05 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 2.48 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.05 Other | | 0.05658 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61384 -2608.0896 -2608.0896 61.788177 -1814.1114 1835.3084 164.1675 -2608.0896 0 61400 -2608.0897 -2608.0897 21.368765 41.851544 29.807455 -7.5527053 -2608.0897 0 61500 -2608.0897 -2608.0897 -4.4272199 -5.4129368 -2.5068707 -5.3618522 -2608.0897 0 61600 -2608.0897 -2608.0897 -0.050643296 0.37853669 -1.0372844 0.50681781 -2608.0897 0 61700 -2608.0897 -2608.0897 -0.0083927742 -0.0057799249 0.0026892723 -0.02208767 -2608.0897 0 61800 -2608.0897 -2608.0897 -0.00011105221 -0.00013037212 -8.2104235e-05 -0.00012068027 -2608.0897 0 61853 -2608.0897 -2608.0897 -7.1269846e-07 -6.72076e-07 -8.0624529e-07 -6.597741e-07 -2608.0897 0 Loop time of 0.924253 on 1 procs for 469 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 = -2608.08961451 -2608.08967327 -2608.08967327 Force two-norm initial, final = 1.72589 1.00043e-09 Force max component initial, final = 1.22464 5.37959e-10 Final line search alpha, max atom move = 1 5.37959e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75868 | 0.75868 | 0.75868 | 0.0 | 82.09 Neigh | 0.030411 | 0.030411 | 0.030411 | 0.0 | 3.29 Comm | 0.044298 | 0.044298 | 0.044298 | 0.0 | 4.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.06 Other | | 0.0902 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61853 -2608.0651 -2608.0651 180.42763 -1792.9304 1855.2865 478.92673 -2608.0651 0 61900 -2608.0652 -2608.0652 13.907487 4.3037991 42.988508 -5.5698459 -2608.0652 0 62000 -2608.0652 -2608.0652 -0.21510168 -0.77770063 0.46128044 -0.32888483 -2608.0652 0 62100 -2608.0652 -2608.0652 -0.1356715 -0.37438172 0.19708875 -0.22972152 -2608.0652 0 62141 -2608.0652 -2608.0652 -0.064321393 0.15782066 -0.26855341 -0.082231436 -2608.0652 0 Loop time of 0.66771 on 1 procs for 288 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 = -2608.06511379 -2608.0652003 -2608.0652003 Force two-norm initial, final = 1.75494 0.000294614 Force max component initial, final = 1.23798 0.000179191 Final line search alpha, max atom move = 1 0.000179191 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52501 | 0.52501 | 0.52501 | 0.0 | 78.63 Neigh | 0.057303 | 0.057303 | 0.057303 | 0.0 | 8.58 Comm | 0.03565 | 0.03565 | 0.03565 | 0.0 | 5.34 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.05 Other | | 0.04933 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62141 -2608.0254 -2608.0254 292.57289 -1768.0763 1869.9724 775.82256 -2608.0254 0 62200 -2608.0255 -2608.0255 5.5228232 6.3506029 -43.839399 54.057265 -2608.0255 0 62300 -2608.0255 -2608.0255 -2.5833655 -1.0647759 -3.5244284 -3.1608924 -2608.0255 0 62400 -2608.0255 -2608.0255 0.0026729492 0.025302339 0.014046533 -0.031330024 -2608.0255 0 62500 -2608.0255 -2608.0255 -3.7616551e-06 -0.0011177807 0.0012247778 -0.00011828207 -2608.0255 0 62508 -2608.0255 -2608.0255 -4.8858176e-08 -1.1513189e-07 1.5452182e-06 -1.5766609e-06 -2608.0255 0 Loop time of 0.711751 on 1 procs for 367 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 = -2608.02539339 -2608.0255308 -2608.0255308 Force two-norm initial, final = 1.80364 1.85382e-07 Force max component initial, final = 1.24778 3.37746e-08 Final line search alpha, max atom move = 1 3.37746e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53312 | 0.53312 | 0.53312 | 0.0 | 74.90 Neigh | 0.080511 | 0.080511 | 0.080511 | 0.0 | 11.31 Comm | 0.027701 | 0.027701 | 0.027701 | 0.0 | 3.89 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.07 Other | | 0.06983 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 62508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62508 -2607.9714 -2607.9714 397.97967 -1740.3439 1880.1915 1054.0914 -2607.9714 0 62600 -2607.9716 -2607.9716 47.212481 23.725469 104.49266 13.419311 -2607.9716 0 62700 -2607.9716 -2607.9716 2.462715 3.0846035 3.3685576 0.93498398 -2607.9716 0 62800 -2607.9716 -2607.9716 0.00012990709 6.0222286e-06 0.0002394715 0.00014422753 -2607.9716 0 62841 -2607.9716 -2607.9716 -1.7750062e-07 -2.6917717e-07 -1.522077e-07 -1.11117e-07 -2607.9716 0 Loop time of 0.94726 on 1 procs for 333 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 = -2607.9714374 -2607.97164381 -2607.97164381 Force two-norm initial, final = 1.86661 1.05801e-09 Force max component initial, final = 1.25461 2.38721e-10 Final line search alpha, max atom move = 1 2.38721e-10 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76888 | 0.76888 | 0.76888 | 0.0 | 81.17 Neigh | 0.070308 | 0.070308 | 0.070308 | 0.0 | 7.42 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 2.47 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.04 Other | | 0.08415 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62841 -2607.9043 -2607.9043 496.1049 -1709.6297 1885.2265 1312.7179 -2607.9043 0 62900 -2607.9046 -2607.9046 -22.408851 -36.325556 -44.190767 13.289769 -2607.9046 0 63000 -2607.9046 -2607.9046 0.2891674 5.0768126 -18.305758 14.096448 -2607.9046 0 63100 -2607.9046 -2607.9046 0.001185962 -0.0001190598 0.00067878108 0.0029981646 -2607.9046 0 63200 -2607.9046 -2607.9046 3.486388e-05 -2.5047428e-05 -1.6515671e-05 0.00014615474 -2607.9046 0 63300 -2607.9046 -2607.9046 1.5774773e-07 -1.6102704e-06 9.4026084e-07 1.1432528e-06 -2607.9046 0 63318 -2607.9046 -2607.9046 -1.7906689e-07 -8.2298906e-08 -1.5567344e-07 -2.9922831e-07 -2607.9046 0 Loop time of 1.29969 on 1 procs for 477 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 = -2607.90427309 -2607.90456216 -2607.90456216 Force two-norm initial, final = 1.93775 3.83295e-10 Force max component initial, final = 1.25799 1.99671e-10 Final line search alpha, max atom move = 1 1.99671e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95154 | 0.95154 | 0.95154 | 0.0 | 73.21 Neigh | 0.16047 | 0.16047 | 0.16047 | 0.0 | 12.35 Comm | 0.07963 | 0.07963 | 0.07963 | 0.0 | 6.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.1073 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63318 -2607.825 -2607.825 586.76508 -1676.4378 1885.4634 1551.2696 -2607.825 0 63400 -2607.8253 -2607.8253 -38.353678 89.631705 -134.21734 -70.475404 -2607.8253 0 63500 -2607.8253 -2607.8253 -3.538725 -7.1323055 -4.3519532 0.86808383 -2607.8253 0 63600 -2607.8253 -2607.8253 0.018909273 0.010862646 0.017920776 0.027944395 -2607.8253 0 63700 -2607.8253 -2607.8253 -1.1941825e-06 -6.2106627e-05 5.8803944e-05 -2.7986471e-07 -2607.8253 0 63786 -2607.8253 -2607.8253 4.4818943e-08 4.9569608e-08 1.2746038e-07 -4.2573156e-08 -2607.8253 0 Loop time of 0.992407 on 1 procs for 468 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 = -2607.82495669 -2607.82533754 -2607.82533754 Force two-norm initial, final = 2.01258 2.27375e-10 Force max component initial, final = 1.25817 8.50524e-11 Final line search alpha, max atom move = 1 8.50524e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73715 | 0.73715 | 0.73715 | 0.0 | 74.28 Neigh | 0.11151 | 0.11151 | 0.11151 | 0.0 | 11.24 Comm | 0.035734 | 0.035734 | 0.035734 | 0.0 | 3.60 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.06 Other | | 0.1073 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63786 -2607.7346 -2607.7346 669.81127 -1641.1056 1881.0641 1769.4753 -2607.7346 0 63800 -2607.735 -2607.735 26.25328 163.95584 -90.928862 5.7328603 -2607.735 0 63900 -2607.735 -2607.735 59.130577 46.630199 52.120009 78.641523 -2607.735 0 64000 -2607.735 -2607.735 -1.8084799 -2.0310371 -0.22691244 -3.1674901 -2607.735 0 64032 -2607.735 -2607.735 0.52148612 1.0722476 -0.081509611 0.57372032 -2607.735 0 Loop time of 0.968116 on 1 procs for 246 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 = -2607.73455901 -2607.73503666 -2607.73503666 Force two-norm initial, final = 2.08734 0.000929412 Force max component initial, final = 1.25525 0.00071557 Final line search alpha, max atom move = 1 0.00071557 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65679 | 0.65679 | 0.65679 | 0.0 | 67.84 Neigh | 0.19812 | 0.19812 | 0.19812 | 0.0 | 20.46 Comm | 0.033934 | 0.033934 | 0.033934 | 0.0 | 3.51 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.03 Other | | 0.07884 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64032 -2607.6342 -2607.6342 745.69901 -1602.8639 1872.1213 1967.8396 -2607.6342 0 64100 -2607.6347 -2607.6347 -91.461797 -113.7634 -140.44313 -20.178858 -2607.6347 0 64200 -2607.6347 -2607.6347 -0.49100818 -0.41568801 -0.24757553 -0.809761 -2607.6347 0 64232 -2607.6347 -2607.6347 0.22569727 0.49709797 0.28525072 -0.10525689 -2607.6347 0 Loop time of 0.536044 on 1 procs for 200 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 = -2607.63415396 -2607.63472863 -2607.63472863 Force two-norm initial, final = 2.15895 0.000492981 Force max component initial, final = 1.31319 0.000331748 Final line search alpha, max atom move = 1 0.000331748 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33033 | 0.33033 | 0.33033 | 0.0 | 61.62 Neigh | 0.1189 | 0.1189 | 0.1189 | 0.0 | 22.18 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 2.91 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.04 Other | | 0.07095 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64232 -2607.5248 -2607.5248 813.13574 -1564.7841 1859.4489 2144.7425 -2607.5248 0 64300 -2607.5255 -2607.5255 11.034817 55.479586 -13.701911 -8.6732232 -2607.5255 0 64400 -2607.5255 -2607.5255 0.11444237 0.61550181 -0.33753855 0.065363862 -2607.5255 0 64500 -2607.5255 -2607.5255 0.0029551195 0.0014094131 0.0017795824 0.0056763632 -2607.5255 0 64600 -2607.5255 -2607.5255 4.3348153e-07 -1.9215743e-06 5.8362506e-06 -2.6142318e-06 -2607.5255 0 64605 -2607.5255 -2607.5255 -2.3622325e-06 8.2553379e-07 -6.2947212e-06 -1.6175102e-06 -2607.5255 0 Loop time of 1.13286 on 1 procs for 373 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 = -2607.5248017 -2607.52547379 -2607.52547379 Force two-norm initial, final = 2.22572 4.63536e-09 Force max component initial, final = 1.43127 4.20069e-09 Final line search alpha, max atom move = 1 4.20069e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85824 | 0.85824 | 0.85824 | 0.0 | 75.76 Neigh | 0.085646 | 0.085646 | 0.085646 | 0.0 | 7.56 Comm | 0.054258 | 0.054258 | 0.054258 | 0.0 | 4.79 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.04 Other | | 0.1342 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64605 -2607.4076 -2607.4076 873.07981 -1525.3639 1842.1232 2302.4802 -2607.4076 0 64700 -2607.4083 -2607.4083 56.210484 -5.0158496 237.71188 -64.064576 -2607.4083 0 64800 -2607.4083 -2607.4083 2.3646311 2.806846 1.1729147 3.1141324 -2607.4083 0 64900 -2607.4083 -2607.4083 0.0033193781 0.0020240244 0.0045518118 0.0033822979 -2607.4083 0 64959 -2607.4083 -2607.4083 -6.7903074e-07 5.3318206e-05 6.8617524e-05 -0.00012397282 -2607.4083 0 Loop time of 0.655754 on 1 procs for 354 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 = -2607.40755021 -2607.40831398 -2607.40831398 Force two-norm initial, final = 2.28583 3.18898e-07 Force max component initial, final = 1.53658 8.27335e-08 Final line search alpha, max atom move = 1 8.27335e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48283 | 0.48283 | 0.48283 | 0.0 | 73.63 Neigh | 0.087835 | 0.087835 | 0.087835 | 0.0 | 13.39 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 3.85 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.06 Other | | 0.05935 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64959 -2607.2834 -2607.2834 925.85126 -1484.4561 1821.3594 2440.6506 -2607.2834 0 65000 -2607.2842 -2607.2842 33.427498 49.115435 -152.53692 203.70398 -2607.2842 0 65100 -2607.2843 -2607.2843 -9.9455987 -29.307736 -12.232227 11.703167 -2607.2843 0 65200 -2607.2843 -2607.2843 0.027311757 -0.0022338722 0.048314674 0.03585447 -2607.2843 0 65300 -2607.2843 -2607.2843 -0.00017320137 -0.00014526249 0.00014195629 -0.00051629792 -2607.2843 0 65314 -2607.2843 -2607.2843 -0.00010348757 -0.00010640191 -9.9659328e-05 -0.00010440149 -2607.2843 0 Loop time of 0.672759 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.28341561 -2607.28426437 -2607.28426437 Force two-norm initial, final = 2.33814 1.22731e-07 Force max component initial, final = 1.62883 7.1015e-08 Final line search alpha, max atom move = 1 7.1015e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47984 | 0.47984 | 0.47984 | 0.0 | 71.32 Neigh | 0.10328 | 0.10328 | 0.10328 | 0.0 | 15.35 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 4.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.05 Other | | 0.06228 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 65314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65314 -2607.1535 -2607.1535 1034.3876 -1295.0366 1828.766 2569.4335 -2607.1535 0 65400 -2607.1544 -2607.1544 5.3111436 -6.0552651 -3.8844473 25.873143 -2607.1544 0 65500 -2607.1544 -2607.1544 0.048206847 0.69193026 -0.10778741 -0.43952231 -2607.1544 0 65600 -2607.1544 -2607.1544 -0.00027325239 0.00055779161 -0.0025485334 0.0011709847 -2607.1544 0 65606 -2607.1544 -2607.1544 -0.00018164381 0.00049731294 -0.00031593468 -0.0007263097 -2607.1544 0 Loop time of 1.02167 on 1 procs for 292 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 = -2607.15346142 -2607.15439036 -2607.15439036 Force two-norm initial, final = 2.36004 7.38015e-07 Force max component initial, final = 1.71483 4.84733e-07 Final line search alpha, max atom move = 1 4.84733e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70621 | 0.70621 | 0.70621 | 0.0 | 69.12 Neigh | 0.1483 | 0.1483 | 0.1483 | 0.0 | 14.52 Comm | 0.03734 | 0.03734 | 0.03734 | 0.0 | 3.65 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.04 Other | | 0.1294 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65606 -2607.0187 -2607.0187 1009.5187 -1401.5813 1769.2697 2660.8676 -2607.0187 0 65700 -2607.0196 -2607.0196 -61.136739 -189.48683 -18.164888 24.241504 -2607.0196 0 65800 -2607.0196 -2607.0196 1.7198203 3.0167414 4.2250132 -2.0822937 -2607.0196 0 65900 -2607.0196 -2607.0196 -0.0099936324 -0.2968474 0.11440282 0.15246369 -2607.0196 0 66000 -2607.0196 -2607.0196 0.00020810387 0.00020971532 0.00021980384 0.00019479243 -2607.0196 0 66066 -2607.0196 -2607.0196 1.6269079e-07 4.0973517e-07 -9.0878979e-08 1.6921618e-07 -2607.0196 0 Loop time of 0.891383 on 1 procs for 460 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 = -2607.01865459 -2607.01964679 -2607.01964679 Force two-norm initial, final = 2.41729 1.20048e-09 Force max component initial, final = 1.77591 3.17307e-10 Final line search alpha, max atom move = 1 3.17307e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63948 | 0.63948 | 0.63948 | 0.0 | 71.74 Neigh | 0.10643 | 0.10643 | 0.10643 | 0.0 | 11.94 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 3.78 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.1111 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 100 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 : 66066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66066 -2606.8799 -2606.8799 1104.317 -1258.5531 1742.4277 2829.0763 -2606.8799 0 66100 -2606.8809 -2606.8809 37.045148 38.59186 99.369043 -26.825458 -2606.8809 0 66200 -2606.881 -2606.881 -8.4620244 -110.95556 143.75444 -58.184951 -2606.881 0 66281 -2606.881 -2606.881 1.0094881 1.6165366 1.3686269 0.043300815 -2606.881 0 Loop time of 0.859939 on 1 procs for 215 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 = -2606.87991288 -2606.88098133 -2606.88098133 Force two-norm initial, final = 2.46456 0.00149197 Force max component initial, final = 1.88824 0.00107901 Final line search alpha, max atom move = 1 0.00107901 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50741 | 0.50741 | 0.50741 | 0.0 | 59.01 Neigh | 0.24705 | 0.24705 | 0.24705 | 0.0 | 28.73 Comm | 0.047843 | 0.047843 | 0.047843 | 0.0 | 5.56 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Other | | 0.05734 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 120 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 : 66281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66281 -2606.738 -2606.738 1067.5657 -1314.788 1706.9766 2810.5084 -2606.738 0 66300 -2606.739 -2606.739 -125.88697 -83.052075 -274.95699 -19.651845 -2606.739 0 66400 -2606.7391 -2606.7391 -30.838786 -65.081726 -136.12357 108.68894 -2606.7391 0 66500 -2606.7391 -2606.7391 -3.5739585 -3.6180001 -2.8277341 -4.2761412 -2606.7391 0 66600 -2606.7391 -2606.7391 -0.00080473037 -0.0034417263 -0.00035493208 0.0013824673 -2606.7391 0 66700 -2606.7391 -2606.7391 -6.2261619e-08 7.3099995e-08 -1.3357013e-08 -2.4652784e-07 -2606.7391 0 66800 -2606.7391 -2606.7391 -5.9837898e-08 -5.0550201e-08 -8.8386982e-08 -4.057651e-08 -2606.7391 0 66801 -2606.7391 -2606.7391 1.4010814e-08 3.268001e-08 3.608185e-08 -2.6729417e-08 -2606.7391 0 Loop time of 1.35327 on 1 procs for 520 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 = -2606.73802999 -2606.73912514 -2606.73912514 Force two-norm initial, final = 2.46053 5.65163e-11 Force max component initial, final = 1.87591 2.40836e-11 Final line search alpha, max atom move = 1 2.40836e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98106 | 0.98106 | 0.98106 | 0.0 | 72.50 Neigh | 0.20172 | 0.20172 | 0.20172 | 0.0 | 14.91 Comm | 0.057399 | 0.057399 | 0.057399 | 0.0 | 4.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.04 Other | | 0.1123 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66801 -2606.5937 -2606.5937 1086.1331 -1273.4721 1670.1583 2861.713 -2606.5937 0 66900 -2606.5949 -2606.5949 42.000051 -79.836651 -79.561159 285.39796 -2606.5949 0 67000 -2606.5949 -2606.5949 -6.1496387 0.95449142 -7.46281 -11.940597 -2606.5949 0 67100 -2606.5949 -2606.5949 -1.1985787 -1.3259443 -0.48617699 -1.7836148 -2606.5949 0 67200 -2606.5949 -2606.5949 0.0003393202 0.0044137884 0.0051610794 -0.0085569072 -2606.5949 0 67202 -2606.5949 -2606.5949 0.023883874 -0.012075598 0.054567391 0.02915983 -2606.5949 0 Loop time of 1.03346 on 1 procs for 401 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 = -2606.59373661 -2606.59486492 -2606.59486492 Force two-norm initial, final = 2.46917 4.25513e-05 Force max component initial, final = 1.91015 3.64234e-05 Final line search alpha, max atom move = 1 3.64234e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73079 | 0.73079 | 0.73079 | 0.0 | 70.71 Neigh | 0.16898 | 0.16898 | 0.16898 | 0.0 | 16.35 Comm | 0.033114 | 0.033114 | 0.033114 | 0.0 | 3.20 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.04 Other | | 0.1 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 67202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67202 -2606.4479 -2606.4479 1163.0492 -1167.532 1720.5955 2936.0841 -2606.4479 0 67300 -2606.449 -2606.449 -4.4301919 -0.46786544 -24.872686 12.049975 -2606.449 0 67400 -2606.449 -2606.449 -4.0062496 -8.1513869 -4.8397471 0.97238518 -2606.449 0 67500 -2606.449 -2606.449 0.1487591 -0.79765256 0.8156953 0.42823455 -2606.449 0 67600 -2606.449 -2606.449 0.0039431515 0.003685748 0.0040075192 0.0041361873 -2606.449 0 67700 -2606.449 -2606.449 -0.00011099747 -0.00021130731 -3.5168789e-05 -8.6516304e-05 -2606.449 0 67747 -2606.449 -2606.449 3.1696521e-06 2.0716198e-06 3.7706857e-06 3.6666508e-06 -2606.449 0 Loop time of 1.11179 on 1 procs for 545 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 = -2606.44786651 -2606.44903372 -2606.44903372 Force two-norm initial, final = 2.50296 3.98538e-09 Force max component initial, final = 1.95986 2.51701e-09 Final line search alpha, max atom move = 1 2.51701e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78137 | 0.78137 | 0.78137 | 0.0 | 70.28 Neigh | 0.19705 | 0.19705 | 0.19705 | 0.0 | 17.72 Comm | 0.039943 | 0.039943 | 0.039943 | 0.0 | 3.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.05 Other | | 0.0927 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67747 -2606.3012 -2606.3012 1108.0746 -1187.8066 1592.1691 2919.8614 -2606.3012 0 67800 -2606.3023 -2606.3023 -66.511058 -206.65804 2.9605794 4.1642916 -2606.3023 0 67900 -2606.3023 -2606.3023 0.35498001 -0.55700688 -1.4575255 3.0794724 -2606.3023 0 68000 -2606.3023 -2606.3023 -0.020315283 -0.027782624 -0.018728006 -0.01443522 -2606.3023 0 68100 -2606.3023 -2606.3023 0.00065360814 -0.00059020615 0.0039203022 -0.0013692717 -2606.3023 0 68146 -2606.3023 -2606.3023 -4.3102189e-05 -0.00037376671 -0.00022761842 0.00047207856 -2606.3023 0 Loop time of 0.90018 on 1 procs for 399 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 = -2606.30116033 -2606.30233741 -2606.30233741 Force two-norm initial, final = 2.46123 5.18643e-07 Force max component initial, final = 1.94911 3.15126e-07 Final line search alpha, max atom move = 1 3.15126e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65054 | 0.65054 | 0.65054 | 0.0 | 72.27 Neigh | 0.10545 | 0.10545 | 0.10545 | 0.0 | 11.71 Comm | 0.029497 | 0.029497 | 0.029497 | 0.0 | 3.28 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.05 Other | | 0.1141 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 68146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68146 -2606.1543 -2606.1543 1111.0931 -1145.0754 1550.2664 2928.0881 -2606.1543 0 68200 -2606.1554 -2606.1554 -17.853297 -88.894845 -4.6368154 39.971769 -2606.1554 0 68300 -2606.1555 -2606.1555 -0.62014624 10.524497 -29.808548 17.423612 -2606.1555 0 68400 -2606.1555 -2606.1555 0.22188515 1.5983329 -0.41820952 -0.51446797 -2606.1555 0 68500 -2606.1555 -2606.1555 2.5807907e-06 -2.7166488e-06 -6.2254687e-06 1.668449e-05 -2606.1555 0 68599 -2606.1555 -2606.1555 1.2162433e-08 3.1047328e-08 3.1752617e-08 -2.6312646e-08 -2606.1555 0 Loop time of 1.13192 on 1 procs for 453 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 = -2606.15431288 -2606.15547994 -2606.15547994 Force two-norm initial, final = 2.44503 7.73433e-11 Force max component initial, final = 1.95467 2.11972e-11 Final line search alpha, max atom move = 1 2.11972e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8922 | 0.8922 | 0.8922 | 0.0 | 78.82 Neigh | 0.10132 | 0.10132 | 0.10132 | 0.0 | 8.95 Comm | 0.044972 | 0.044972 | 0.044972 | 0.0 | 3.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Other | | 0.0928 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68599 -2606.0078 -2606.0078 1173.0201 -1068.5864 1510.9853 3076.6614 -2606.0078 0 68600 -2606.0079 -2606.0079 -893.37804 -1253.1578 -625.62529 -801.35101 -2606.0079 0 68700 -2606.009 -2606.009 -103.74285 -291.53848 -21.322742 1.6326773 -2606.009 0 68800 -2606.009 -2606.009 -10.680083 -24.920776 30.43329 -37.552763 -2606.009 0 68900 -2606.009 -2606.009 0.36464804 0.50808129 0.27109437 0.31476845 -2606.009 0 69000 -2606.009 -2606.009 -0.00014686666 -0.0013716899 0.0016046533 -0.00067356333 -2606.009 0 69100 -2606.009 -2606.009 3.1810476e-07 2.2038892e-06 5.5256782e-06 -6.7752532e-06 -2606.009 0 69128 -2606.009 -2606.009 5.0898146e-07 4.2209422e-06 -1.2642473e-06 -1.4297505e-06 -2606.009 0 Loop time of 2.00096 on 1 procs for 529 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 = -2606.00781652 -2606.00900824 -2606.00900824 Force two-norm initial, final = 2.5003 3.27019e-09 Force max component initial, final = 2.05393 2.81801e-09 Final line search alpha, max atom move = 1 2.81801e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 76.89 Neigh | 0.25087 | 0.25087 | 0.25087 | 0.0 | 12.54 Comm | 0.053627 | 0.053627 | 0.053627 | 0.0 | 2.68 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.03 Other | | 0.1572 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 116 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 : 69128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69128 -2605.8624 -2605.8624 1103.8039 -1060.5822 1462.9512 2909.0427 -2605.8624 0 69200 -2605.8635 -2605.8635 11.423288 14.882934 12.916598 6.4703304 -2605.8635 0 69300 -2605.8635 -2605.8635 -9.2196378 -2.8542331 -17.125578 -7.6791026 -2605.8635 0 69341 -2605.8635 -2605.8635 -1.4520939 -1.4317372 -1.9820594 -0.94248512 -2605.8635 0 Loop time of 0.696311 on 1 procs for 213 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 = -2605.86238038 -2605.86352514 -2605.86352514 Force two-norm initial, final = 2.39175 0.00195139 Force max component initial, final = 1.94211 0.00132327 Final line search alpha, max atom move = 1 0.00132327 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38729 | 0.38729 | 0.38729 | 0.0 | 55.62 Neigh | 0.15972 | 0.15972 | 0.15972 | 0.0 | 22.94 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 5.14 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.04 Other | | 0.1131 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69341 -2605.7184 -2605.7184 1092.7125 -1020.4989 1415.6916 2882.9448 -2605.7184 0 69400 -2605.7195 -2605.7195 -129.25702 -217.58209 -34.91589 -135.27307 -2605.7195 0 69500 -2605.7195 -2605.7195 -2.2903058 -1.9793857 -9.6706948 4.7791632 -2605.7195 0 69556 -2605.7195 -2605.7195 -0.2451765 -0.34930527 0.95388714 -1.3401114 -2605.7195 0 Loop time of 0.453226 on 1 procs for 215 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 = -2605.71835824 -2605.71948402 -2605.71948402 Force two-norm initial, final = 2.35502 0.00120174 Force max component initial, final = 1.92475 0.000894696 Final line search alpha, max atom move = 1 0.000894696 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28873 | 0.28873 | 0.28873 | 0.0 | 63.71 Neigh | 0.10743 | 0.10743 | 0.10743 | 0.0 | 23.70 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 4.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.06 Other | | 0.03746 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69556 -2605.5763 -2605.5763 1269.7963 -908.21388 1414.5946 3303.0083 -2605.5763 0 69600 -2605.5775 -2605.5775 32.365694 22.228785 81.757449 -6.8891509 -2605.5775 0 69700 -2605.5775 -2605.5775 -35.038518 -74.72793 35.186026 -65.573652 -2605.5775 0 69800 -2605.5775 -2605.5775 -0.31734841 -0.62064105 -0.30540706 -0.025997126 -2605.5775 0 69900 -2605.5775 -2605.5775 -0.055782205 -0.036300559 0.031099231 -0.16214529 -2605.5775 0 69989 -2605.5775 -2605.5775 -4.6591969e-06 -2.2389239e-05 1.6628425e-05 -8.2167765e-06 -2605.5775 0 Loop time of 0.765891 on 1 procs for 433 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 = -2605.57633665 -2605.57752501 -2605.57752501 Force two-norm initial, final = 2.56915 6.2314e-08 Force max component initial, final = 2.20528 1.49493e-08 Final line search alpha, max atom move = 1 1.49493e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55896 | 0.55896 | 0.55896 | 0.0 | 72.98 Neigh | 0.10492 | 0.10492 | 0.10492 | 0.0 | 13.70 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 4.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.07022 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69989 -2605.437 -2605.437 1062.527 -936.25049 1323.0054 2800.8262 -2605.437 0 70000 -2605.4379 -2605.4379 303.31381 -673.7316 426.37749 1157.2955 -2605.4379 0 70100 -2605.4381 -2605.4381 10.633925 -8.8998961 29.893404 10.908266 -2605.4381 0 70200 -2605.4381 -2605.4381 2.158081 8.2526942 4.2242498 -6.0027008 -2605.4381 0 70300 -2605.4381 -2605.4381 9.1106593e-05 -0.00032353066 -0.0011572396 0.0017540901 -2605.4381 0 70400 -2605.4381 -2605.4381 -1.8206961e-07 3.2579791e-06 -2.2845789e-06 -1.519609e-06 -2605.4381 0 70420 -2605.4381 -2605.4381 -5.7802657e-06 -3.2841251e-06 -3.7801687e-06 -1.0276503e-05 -2605.4381 0 Loop time of 0.846074 on 1 procs for 431 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 = -2605.43702854 -2605.43808257 -2605.43808257 Force two-norm initial, final = 2.26342 7.64695e-09 Force max component initial, final = 1.87007 6.86142e-09 Final line search alpha, max atom move = 1 6.86142e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66634 | 0.66634 | 0.66634 | 0.0 | 78.76 Neigh | 0.080404 | 0.080404 | 0.080404 | 0.0 | 9.50 Comm | 0.029176 | 0.029176 | 0.029176 | 0.0 | 3.45 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.06955 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70420 -2605.3004 -2605.3004 1042.4195 -896.02164 1275.1001 2748.1799 -2605.3004 0 70500 -2605.3014 -2605.3014 -18.770111 -9.0971282 -24.477691 -22.735514 -2605.3014 0 70600 -2605.3014 -2605.3014 0.78137204 0.1455087 0.23733768 1.9612697 -2605.3014 0 70700 -2605.3014 -2605.3014 0.54892137 0.7730208 0.017070929 0.85667237 -2605.3014 0 70800 -2605.3014 -2605.3014 -0.011084871 -0.038635923 -0.025872324 0.031253634 -2605.3014 0 70900 -2605.3014 -2605.3014 -0.00018353874 -4.9405189e-05 -0.00031553735 -0.00018567368 -2605.3014 0 71000 -2605.3014 -2605.3014 -5.8055263e-08 5.9833801e-07 -1.2845451e-06 5.120413e-07 -2605.3014 0 71006 -2605.3014 -2605.3014 -1.661752e-09 -3.8851896e-07 2.5741694e-07 1.2611677e-07 -2605.3014 0 Loop time of 1.08343 on 1 procs for 586 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 = -2605.30040675 -2605.30141912 -2605.30141912 Force two-norm initial, final = 2.21063 3.33617e-10 Force max component initial, final = 1.83499 2.59432e-10 Final line search alpha, max atom move = 1 2.59432e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8465 | 0.8465 | 0.8465 | 0.0 | 78.13 Neigh | 0.091948 | 0.091948 | 0.091948 | 0.0 | 8.49 Comm | 0.038452 | 0.038452 | 0.038452 | 0.0 | 3.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.06 Other | | 0.1057 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71006 -2605.167 -2605.167 1082.3408 -832.35736 1353.2492 2726.1304 -2605.167 0 71100 -2605.168 -2605.168 13.933432 8.7215504 19.621649 13.457096 -2605.168 0 71200 -2605.168 -2605.168 4.3460656 4.8622699 5.4401784 2.7357485 -2605.168 0 71300 -2605.168 -2605.168 -0.0074842419 -0.0075208361 -0.0071183758 -0.007813514 -2605.168 0 71385 -2605.168 -2605.168 1.1653661e-07 3.5055732e-06 1.084606e-05 -1.4002023e-05 -2605.168 0 Loop time of 1.20408 on 1 procs for 379 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 = -2605.16700397 -2605.16798513 -2605.16798513 Force two-norm initial, final = 2.20431 1.20958e-08 Force max component initial, final = 1.82033 9.34956e-09 Final line search alpha, max atom move = 1 9.34956e-09 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91855 | 0.91855 | 0.91855 | 0.0 | 76.29 Neigh | 0.13405 | 0.13405 | 0.13405 | 0.0 | 11.13 Comm | 0.040896 | 0.040896 | 0.040896 | 0.0 | 3.40 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.04 Other | | 0.11 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71385 -2605.0371 -2605.0371 993.28604 -816.74604 1176.8363 2619.7678 -2605.0371 0 71400 -2605.0379 -2605.0379 -128.15022 -706.43205 409.55412 -87.572718 -2605.0379 0 71500 -2605.038 -2605.038 -19.625343 -9.2565911 -33.042804 -16.576635 -2605.038 0 71600 -2605.0381 -2605.0381 -0.011176391 -0.010387871 -0.014981666 -0.008159636 -2605.0381 0 71700 -2605.0381 -2605.0381 -0.00070437908 -0.0003759402 -0.00087393911 -0.00086325795 -2605.0381 0 71800 -2605.0381 -2605.0381 -2.2828329e-07 -1.9914572e-06 -3.769081e-07 1.6835154e-06 -2605.0381 0 71826 -2605.0381 -2605.0381 -7.780549e-08 3.424722e-07 -3.5307891e-07 -2.2280976e-07 -2605.0381 0 Loop time of 1.014 on 1 procs for 441 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 = -2605.03713481 -2605.03805101 -2605.03805101 Force two-norm initial, final = 2.0906 3.81845e-10 Force max component initial, final = 1.74937 2.35776e-10 Final line search alpha, max atom move = 1 2.35776e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71911 | 0.71911 | 0.71911 | 0.0 | 70.92 Neigh | 0.14637 | 0.14637 | 0.14637 | 0.0 | 14.43 Comm | 0.047909 | 0.047909 | 0.047909 | 0.0 | 4.72 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.0999 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71826 -2604.9111 -2604.9111 965.05074 -777.89736 1127.381 2545.6686 -2604.9111 0 71900 -2604.9119 -2604.9119 -35.165288 -51.388656 -10.82088 -43.28633 -2604.9119 0 72000 -2604.9119 -2604.9119 -5.5067868 -9.3013072 -15.939104 8.7200505 -2604.9119 0 72100 -2604.9119 -2604.9119 0.15237822 0.36107318 0.060483184 0.035578283 -2604.9119 0 72200 -2604.9119 -2604.9119 0.00070469484 -0.00043729477 0.0020357796 0.00051559971 -2604.9119 0 72300 -2604.9119 -2604.9119 -7.56059e-08 -1.0217453e-05 8.2474864e-06 1.7431489e-06 -2604.9119 0 72376 -2604.9119 -2604.9119 3.8023451e-08 1.0438264e-08 3.7041261e-08 6.6590829e-08 -2604.9119 0 Loop time of 2.05014 on 1 procs for 550 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 = -2604.91105488 -2604.91191835 -2604.91191835 Force two-norm initial, final = 2.02457 6.13266e-11 Force max component initial, final = 1.69994 4.44676e-11 Final line search alpha, max atom move = 1 4.44676e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 73.72 Neigh | 0.22424 | 0.22424 | 0.22424 | 0.0 | 10.94 Comm | 0.061834 | 0.061834 | 0.061834 | 0.0 | 3.02 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.252 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 72376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72376 -2604.7891 -2604.7891 997.64176 -724.48002 1165.7756 2551.6297 -2604.7891 0 72400 -2604.7898 -2604.7898 84.155025 -39.928849 91.771055 200.62287 -2604.7898 0 72500 -2604.7899 -2604.7899 -85.253175 -76.417465 -61.08917 -118.25289 -2604.7899 0 72600 -2604.7899 -2604.7899 -0.036448385 -0.29275561 -0.12564799 0.30905844 -2604.7899 0 72700 -2604.7899 -2604.7899 0.26880637 0.26959184 0.3349379 0.20188938 -2604.7899 0 72800 -2604.7899 -2604.7899 0.0028215313 0.00092905753 0.004444397 0.0030911394 -2604.7899 0 72900 -2604.7899 -2604.7899 7.8717349e-05 2.5723261e-05 0.00011245385 9.7974936e-05 -2604.7899 0 73000 -2604.7899 -2604.7899 0.00012905022 -3.0732782e-05 7.9672048e-05 0.00033821138 -2604.7899 0 73100 -2604.7899 -2604.7899 1.1651836e-07 6.6632691e-06 -3.9556621e-06 -2.3580519e-06 -2604.7899 0 73127 -2604.7899 -2604.7899 -5.465061e-07 -4.5577547e-07 -1.0295103e-06 -1.5423248e-07 -2604.7899 0 Loop time of 1.92756 on 1 procs for 751 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 = -2604.78908228 -2604.78991107 -2604.78991107 Force two-norm initial, final = 2.02399 8.0304e-10 Force max component initial, final = 1.70398 6.87524e-10 Final line search alpha, max atom move = 1 6.87524e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 78.70 Neigh | 0.1584 | 0.1584 | 0.1584 | 0.0 | 8.22 Comm | 0.053311 | 0.053311 | 0.053311 | 0.0 | 2.77 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.013167 | 0.013167 | 0.013167 | 0.0 | 0.68 Other | | 0.1855 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73127 -2604.6715 -2604.6715 901.68253 -701.32681 1027.0447 2379.3297 -2604.6715 0 73200 -2604.6723 -2604.6723 21.934968 20.576378 26.41247 18.816055 -2604.6723 0 73300 -2604.6723 -2604.6723 0.55872358 0.51188198 0.14384783 1.0204409 -2604.6723 0 73400 -2604.6723 -2604.6723 -0.0018178254 -0.00056659708 -0.0034352261 -0.001451653 -2604.6723 0 73500 -2604.6723 -2604.6723 -2.052978e-06 -2.0123646e-05 -1.4766725e-05 2.8731437e-05 -2604.6723 0 73600 -2604.6723 -2604.6723 -3.5649719e-07 -9.2024482e-07 1.1567128e-07 -2.6491802e-07 -2604.6723 0 73608 -2604.6723 -2604.6723 2.9765102e-07 7.3238927e-07 2.288142e-07 -6.8250413e-08 -2604.6723 0 Loop time of 1.04316 on 1 procs for 481 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 = -2604.67152148 -2604.67227346 -2604.67227346 Force two-norm initial, final = 1.88116 5.18129e-10 Force max component initial, final = 1.58897 4.89127e-10 Final line search alpha, max atom move = 1 4.89127e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82701 | 0.82701 | 0.82701 | 0.0 | 79.28 Neigh | 0.081055 | 0.081055 | 0.081055 | 0.0 | 7.77 Comm | 0.03394 | 0.03394 | 0.03394 | 0.0 | 3.25 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.05 Other | | 0.1005 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73608 -2604.5585 -2604.5585 867.24516 -663.82156 976.7964 2288.7606 -2604.5585 0 73700 -2604.5592 -2604.5592 -10.979271 -13.107322 -21.631593 1.8011037 -2604.5592 0 73800 -2604.5592 -2604.5592 5.5219358 0.46666108 7.623857 8.4752892 -2604.5592 0 73900 -2604.5592 -2604.5592 -0.048948518 -0.070091191 0.027213937 -0.1039683 -2604.5592 0 74000 -2604.5592 -2604.5592 -1.2218958e-06 -4.2980712e-05 -3.5477028e-05 7.4792052e-05 -2604.5592 0 74047 -2604.5592 -2604.5592 -1.6596663e-07 -8.3942695e-07 7.1937277e-07 -3.7784569e-07 -2604.5592 0 Loop time of 1.18971 on 1 procs for 439 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 = -2604.55850804 -2604.55920282 -2604.55920282 Force two-norm initial, final = 1.80495 8.01229e-10 Force max component initial, final = 1.52853 5.60629e-10 Final line search alpha, max atom move = 1 5.60629e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8946 | 0.8946 | 0.8946 | 0.0 | 75.19 Neigh | 0.11388 | 0.11388 | 0.11388 | 0.0 | 9.57 Comm | 0.081258 | 0.081258 | 0.081258 | 0.0 | 6.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.04 Other | | 0.09934 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74047 -2604.4504 -2604.4504 767.61884 -730.22142 926.40374 2106.6742 -2604.4504 0 74100 -2604.451 -2604.451 55.88276 58.121382 31.237653 78.289243 -2604.451 0 74200 -2604.451 -2604.451 -0.55385619 -0.58379033 -0.51591434 -0.56186389 -2604.451 0 74300 -2604.451 -2604.451 0.0056729119 0.0023351836 0.0021685321 0.01251502 -2604.451 0 74400 -2604.451 -2604.451 0.00055518923 -0.013721764 0.0096877524 0.0056995795 -2604.451 0 74500 -2604.451 -2604.451 4.4865465e-08 6.6737571e-08 -4.7335691e-08 1.1519452e-07 -2604.451 0 74549 -2604.451 -2604.451 2.0573533e-07 8.1325335e-07 1.8349829e-07 -3.7954566e-07 -2604.451 0 Loop time of 1.94367 on 1 procs for 502 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 = -2604.45038008 -2604.45100088 -2604.45100088 Force two-norm initial, final = 1.69495 6.28307e-10 Force max component initial, final = 1.40697 5.43163e-10 Final line search alpha, max atom move = 1 5.43163e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 71.33 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 7.99 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 5.36 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.016332 | 0.016332 | 0.016332 | 0.0 | 0.84 Other | | 0.2813 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74549 -2604.3472 -2604.3472 793.08068 -590.69044 876.06869 2093.8638 -2604.3472 0 74600 -2604.3478 -2604.3478 -3.4823653 33.429622 -80.971942 37.095225 -2604.3478 0 74700 -2604.3478 -2604.3478 -12.44391 10.433148 -25.536186 -22.228693 -2604.3478 0 74800 -2604.3478 -2604.3478 -0.17957729 -0.77059575 -0.21784963 0.44971351 -2604.3478 0 74900 -2604.3478 -2604.3478 -0.096812789 -0.20074474 -0.13059729 0.040903656 -2604.3478 0 75000 -2604.3478 -2604.3478 6.0320727e-05 0.0012273852 -0.00051532943 -0.00053109355 -2604.3478 0 75100 -2604.3478 -2604.3478 -1.4786155e-05 -1.8887991e-05 -5.8414793e-06 -1.9628995e-05 -2604.3478 0 75143 -2604.3478 -2604.3478 -7.3842976e-07 -5.1193405e-07 -5.225103e-07 -1.1808449e-06 -2604.3478 0 Loop time of 1.3312 on 1 procs for 594 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 = -2604.3472188 -2604.34779897 -2604.34779897 Force two-norm initial, final = 1.64422 9.32026e-10 Force max component initial, final = 1.39845 7.88659e-10 Final line search alpha, max atom move = 1 7.88659e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 75.13 Neigh | 0.16424 | 0.16424 | 0.16424 | 0.0 | 12.34 Comm | 0.04058 | 0.04058 | 0.04058 | 0.0 | 3.05 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1254 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75143 -2604.2493 -2604.2493 722.24446 -630.07695 825.51647 1971.2939 -2604.2493 0 75200 -2604.2498 -2604.2498 33.973776 -61.584307 278.32859 -114.82296 -2604.2498 0 75300 -2604.2498 -2604.2498 -38.136243 -28.743626 -73.846393 -11.818711 -2604.2498 0 75400 -2604.2498 -2604.2498 0.00080705436 0.0015434804 0.0013579773 -0.00048029461 -2604.2498 0 75500 -2604.2498 -2604.2498 -1.5697653e-05 -0.00016110072 -0.00011869689 0.00023270465 -2604.2498 0 75600 -2604.2498 -2604.2498 -7.5816907e-07 -2.7874079e-07 -1.3973323e-07 -1.8560332e-06 -2604.2498 0 75611 -2604.2498 -2604.2498 4.9640331e-08 1.6361824e-07 -4.9954235e-08 3.5256992e-08 -2604.2498 0 Loop time of 0.965628 on 1 procs for 468 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 = -2604.24926023 -2604.24977934 -2604.24977934 Force two-norm initial, final = 1.5617 2.38747e-10 Force max component initial, final = 1.31662 1.09284e-10 Final line search alpha, max atom move = 1 1.09284e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64753 | 0.64753 | 0.64753 | 0.0 | 67.06 Neigh | 0.19168 | 0.19168 | 0.19168 | 0.0 | 19.85 Comm | 0.046728 | 0.046728 | 0.046728 | 0.0 | 4.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.07906 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75611 -2604.1566 -2604.1566 839.6113 -341.54674 803.22538 2057.1552 -2604.1566 0 75700 -2604.1571 -2604.1571 62.48396 113.7854 51.235309 22.431172 -2604.1571 0 75800 -2604.1571 -2604.1571 -1.2365839 -1.1469183 -1.0028609 -1.5599724 -2604.1571 0 75899 -2604.1571 -2604.1571 0.0058329479 -0.044566698 0.043866289 0.018199253 -2604.1571 0 Loop time of 0.530782 on 1 procs for 288 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 = -2604.15663209 -2604.15713149 -2604.15713149 Force two-norm initial, final = 1.55969 9.75009e-05 Force max component initial, final = 1.374 2.97678e-05 Final line search alpha, max atom move = 1 2.97678e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39053 | 0.39053 | 0.39053 | 0.0 | 73.58 Neigh | 0.068794 | 0.068794 | 0.068794 | 0.0 | 12.96 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 3.98 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.06 Other | | 0.04998 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75899 -2604.0697 -2604.0697 670.88768 -484.12564 723.968 1772.8207 -2604.0697 0 75900 -2604.0698 -2604.0698 -487.37694 -671.79365 -372.49893 -417.83823 -2604.0698 0 76000 -2604.0701 -2604.0701 13.598816 -0.91080404 31.163869 10.543385 -2604.0701 0 76100 -2604.0701 -2604.0701 -0.020750032 -0.27551197 -0.017199621 0.23046149 -2604.0701 0 76129 -2604.0701 -2604.0701 -0.014738114 -0.024185803 -0.040893878 0.020865338 -2604.0701 0 Loop time of 0.536975 on 1 procs for 230 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 = -2604.06973225 -2604.07014743 -2604.07014743 Force two-norm initial, final = 1.3853 3.49375e-05 Force max component initial, final = 1.18413 2.73149e-05 Final line search alpha, max atom move = 1 2.73149e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39027 | 0.39027 | 0.39027 | 0.0 | 72.68 Neigh | 0.092026 | 0.092026 | 0.092026 | 0.0 | 17.14 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 3.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.05 Other | | 0.03734 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76129 -2603.9883 -2603.9883 628.37099 -448.8909 673.36648 1660.6374 -2603.9883 0 76200 -2603.9887 -2603.9887 21.764401 16.902274 -31.178008 79.568937 -2603.9887 0 76300 -2603.9887 -2603.9887 0.45943729 -0.17423122 0.85406576 0.69847733 -2603.9887 0 76400 -2603.9887 -2603.9887 0.0071593185 0.005935961 0.011124989 0.004417005 -2603.9887 0 76500 -2603.9887 -2603.9887 4.2722565e-05 -2.7558208e-05 2.4681092e-05 0.00013104481 -2603.9887 0 76600 -2603.9887 -2603.9887 -3.6654267e-07 -6.8467564e-08 -4.234769e-07 -6.0768353e-07 -2603.9887 0 76676 -2603.9887 -2603.9887 -1.636387e-07 -4.3110328e-07 -5.0245897e-08 -9.5669082e-09 -2603.9887 0 Loop time of 1.08606 on 1 procs for 547 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 = -2603.98833464 -2603.98869864 -2603.98869864 Force two-norm initial, final = 1.29575 3.01322e-10 Force max component initial, final = 1.10922 2.87963e-10 Final line search alpha, max atom move = 1 2.87963e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81735 | 0.81735 | 0.81735 | 0.0 | 75.26 Neigh | 0.096451 | 0.096451 | 0.096451 | 0.0 | 8.88 Comm | 0.053251 | 0.053251 | 0.053251 | 0.0 | 4.90 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.1182 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76676 -2603.9126 -2603.9126 521.73486 -590.09352 619.39953 1535.8986 -2603.9126 0 76700 -2603.9129 -2603.9129 30.072373 32.289827 73.626565 -15.699275 -2603.9129 0 76800 -2603.9129 -2603.9129 17.565905 3.6021551 40.348535 8.747026 -2603.9129 0 76900 -2603.9129 -2603.9129 -0.066193195 2.8792113 -1.2020913 -1.8756995 -2603.9129 0 76968 -2603.9129 -2603.9129 0.014146244 0.10975682 -0.019046828 -0.04827126 -2603.9129 0 Loop time of 0.534268 on 1 procs for 292 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 = -2603.9126114 -2603.91292357 -2603.91292357 Force two-norm initial, final = 1.22991 0.000106225 Force max component initial, final = 1.02592 7.33156e-05 Final line search alpha, max atom move = 1 7.33156e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38748 | 0.38748 | 0.38748 | 0.0 | 72.53 Neigh | 0.075646 | 0.075646 | 0.075646 | 0.0 | 14.16 Comm | 0.022266 | 0.022266 | 0.022266 | 0.0 | 4.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.06 Other | | 0.04848 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 76968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76968 -2603.8428 -2603.8428 540.22278 -380.84713 572.50572 1429.0097 -2603.8428 0 77000 -2603.843 -2603.843 75.549632 11.000476 130.70502 84.943397 -2603.843 0 77100 -2603.843 -2603.843 67.135967 119.56337 11.954514 69.890016 -2603.843 0 77200 -2603.843 -2603.843 0.11739214 -0.11435482 -0.24425918 0.71079041 -2603.843 0 77300 -2603.843 -2603.843 -0.08450933 -0.16463945 -0.12717316 0.038284617 -2603.843 0 77400 -2603.843 -2603.843 0.00032048224 -0.00048408185 -0.0022765937 0.0037221223 -2603.843 0 77414 -2603.843 -2603.843 -1.7972737e-05 -2.526259e-06 -9.9001018e-05 4.7609067e-05 -2603.843 0 Loop time of 0.986528 on 1 procs for 446 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 = -2603.84277517 -2603.8430491 -2603.8430491 Force two-norm initial, final = 1.11249 5.41723e-07 Force max component initial, final = 0.954543 1.23909e-07 Final line search alpha, max atom move = 1 1.23909e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76858 | 0.76858 | 0.76858 | 0.0 | 77.91 Neigh | 0.081916 | 0.081916 | 0.081916 | 0.0 | 8.30 Comm | 0.030852 | 0.030852 | 0.030852 | 0.0 | 3.13 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.05 Other | | 0.1045 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77414 -2603.7789 -2603.7789 494.72199 -347.5371 521.9781 1309.725 -2603.7789 0 77500 -2603.7792 -2603.7792 14.846683 41.0955 -6.4685042 9.9130529 -2603.7792 0 77600 -2603.7792 -2603.7792 -0.16171719 -0.38467151 -1.873529 1.7730489 -2603.7792 0 77700 -2603.7792 -2603.7792 0.093999083 0.060409869 -0.084723661 0.30631104 -2603.7792 0 77800 -2603.7792 -2603.7792 0.00072722077 0.0030254748 -0.0014867366 0.00064292405 -2603.7792 0 77864 -2603.7792 -2603.7792 -3.2585745e-06 2.4450331e-05 -1.3182908e-05 -2.1043146e-05 -2603.7792 0 Loop time of 0.875927 on 1 procs for 450 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 = -2603.77894165 -2603.77916775 -2603.77916775 Force two-norm initial, final = 1.01875 2.33703e-08 Force max component initial, final = 0.874882 1.63329e-08 Final line search alpha, max atom move = 1 1.63329e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63707 | 0.63707 | 0.63707 | 0.0 | 72.73 Neigh | 0.12117 | 0.12117 | 0.12117 | 0.0 | 13.83 Comm | 0.043139 | 0.043139 | 0.043139 | 0.0 | 4.92 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.06 Other | | 0.07396 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 64 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 : 77864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77864 -2603.721 -2603.721 449.16471 -313.4625 471.73122 1189.2254 -2603.721 0 77900 -2603.7212 -2603.7212 -30.363674 -88.764178 -17.718628 15.391783 -2603.7212 0 78000 -2603.7212 -2603.7212 -4.0162052 -4.7591879 -6.344442 -0.94498559 -2603.7212 0 78100 -2603.7212 -2603.7212 -0.80732822 0.097913723 -1.9117793 -0.60811911 -2603.7212 0 78200 -2603.7212 -2603.7212 -0.13125562 -0.072682416 -0.24692358 -0.074160881 -2603.7212 0 78300 -2603.7212 -2603.7212 -1.3819426e-05 -2.6420585e-05 -3.1600408e-05 1.6562716e-05 -2603.7212 0 78400 -2603.7212 -2603.7212 3.9644711e-08 2.141326e-08 6.4333888e-08 3.3186986e-08 -2603.7212 0 78401 -2603.7212 -2603.7212 2.0759365e-08 1.3422372e-07 -7.9768658e-08 7.8230339e-09 -2603.7212 0 Loop time of 1.18305 on 1 procs for 537 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 = -2603.72099429 -2603.72118063 -2603.72118063 Force two-norm initial, final = 0.924167 1.13999e-10 Force max component initial, final = 0.794403 8.96633e-11 Final line search alpha, max atom move = 1 8.96633e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93643 | 0.93643 | 0.93643 | 0.0 | 79.15 Neigh | 0.0966 | 0.0966 | 0.0966 | 0.0 | 8.17 Comm | 0.0369 | 0.0369 | 0.0369 | 0.0 | 3.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.05 Other | | 0.1124 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78401 -2603.669 -2603.669 403.05856 -279.61714 421.56843 1067.2244 -2603.669 0 78500 -2603.6692 -2603.6692 -5.1153433 2.2333872 -9.3909535 -8.1884634 -2603.6692 0 78600 -2603.6692 -2603.6692 0.19685482 -0.65265503 0.31219888 0.9310206 -2603.6692 0 78700 -2603.6692 -2603.6692 -0.089886907 -0.11558214 -0.018451211 -0.13562737 -2603.6692 0 78800 -2603.6692 -2603.6692 1.8613403e-06 2.0081021e-05 -1.8745783e-05 4.2487831e-06 -2603.6692 0 Loop time of 0.838364 on 1 procs for 399 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 = -2603.66900174 -2603.66915176 -2603.66915176 Force two-norm initial, final = 0.828677 1.97115e-08 Force max component initial, final = 0.712917 1.34146e-08 Final line search alpha, max atom move = 1 1.34146e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52413 | 0.52413 | 0.52413 | 0.0 | 62.52 Neigh | 0.1825 | 0.1825 | 0.1825 | 0.0 | 21.77 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 5.30 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.08677 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78800 -2603.623 -2603.623 356.47874 -245.97934 371.49128 943.92427 -2603.623 0 78900 -2603.6231 -2603.6231 -22.405549 39.528267 -54.788064 -51.956851 -2603.6231 0 79000 -2603.6231 -2603.6231 0.10031966 0.072083654 0.6610877 -0.43221238 -2603.6231 0 79100 -2603.6231 -2603.6231 0.14635646 0.1586235 0.12540147 0.1550444 -2603.6231 0 79200 -2603.6231 -2603.6231 -0.00033432674 -0.00037536838 -0.00060432755 -2.3284274e-05 -2603.6231 0 79300 -2603.6231 -2603.6231 2.3808776e-05 8.4019949e-05 2.4772804e-05 -3.7366424e-05 -2603.6231 0 79347 -2603.6231 -2603.6231 -2.7199457e-07 -2.6261749e-07 -3.2509911e-07 -2.2826711e-07 -2603.6231 0 Loop time of 1.20147 on 1 procs for 547 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 = -2603.62301916 -2603.62313648 -2603.62313648 Force two-norm initial, final = 0.732406 4.08018e-10 Force max component initial, final = 0.63056 2.17175e-10 Final line search alpha, max atom move = 1 2.17175e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92008 | 0.92008 | 0.92008 | 0.0 | 76.58 Neigh | 0.087247 | 0.087247 | 0.087247 | 0.0 | 7.26 Comm | 0.037749 | 0.037749 | 0.037749 | 0.0 | 3.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.01289 | 0.01289 | 0.01289 | 0.0 | 1.07 Other | | 0.1434 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79347 -2603.5831 -2603.5831 309.49571 -212.52749 321.49908 819.51553 -2603.5831 0 79400 -2603.5832 -2603.5832 -24.726626 -19.780893 -31.129866 -23.269118 -2603.5832 0 79500 -2603.5832 -2603.5832 0.38119512 -4.1321987 0.89447604 4.381308 -2603.5832 0 79552 -2603.5832 -2603.5832 -0.012945868 0.0077054047 -0.049392348 0.0028493397 -2603.5832 0 Loop time of 0.377912 on 1 procs for 205 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 = -2603.5830937 -2603.58318213 -2603.58318213 Force two-norm initial, final = 0.635472 3.79866e-05 Force max component initial, final = 0.54746 3.29958e-05 Final line search alpha, max atom move = 1 3.29958e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27394 | 0.27394 | 0.27394 | 0.0 | 72.49 Neigh | 0.054479 | 0.054479 | 0.054479 | 0.0 | 14.42 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 3.94 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.06 Other | | 0.03432 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79552 -2603.5493 -2603.5493 388.36499 -170.75089 335.06601 1000.7798 -2603.5493 0 79600 -2603.5494 -2603.5494 -23.820553 13.41888 -16.998541 -67.881999 -2603.5494 0 79700 -2603.5494 -2603.5494 -1.9711928 -8.9605416 -0.020204229 3.0671675 -2603.5494 0 79800 -2603.5494 -2603.5494 -0.00041635293 -0.0018623971 0.018674797 -0.018061459 -2603.5494 0 79900 -2603.5494 -2603.5494 1.8341147e-06 1.8446067e-05 2.0597975e-05 -3.3541698e-05 -2603.5494 0 79929 -2603.5494 -2603.5494 2.7889742e-07 7.3288866e-07 1.0155576e-07 2.2478484e-09 -2603.5494 0 Loop time of 0.640539 on 1 procs for 377 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 = -2603.54928816 -2603.54936962 -2603.54936962 Force two-norm initial, final = 0.733064 1.90611e-09 Force max component initial, final = 0.668556 4.89604e-10 Final line search alpha, max atom move = 1 4.89604e-10 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50197 | 0.50197 | 0.50197 | 0.0 | 78.37 Neigh | 0.0493 | 0.0493 | 0.0493 | 0.0 | 7.70 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 3.88 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Other | | 0.06387 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79929 -2603.5217 -2603.5217 277.3651 -141.53782 253.26138 720.37175 -2603.5217 0 80000 -2603.5218 -2603.5218 -4.9041574 -3.1538387 -0.90563708 -10.652996 -2603.5218 0 80100 -2603.5218 -2603.5218 -0.16871086 -0.88508037 0.08129095 0.29765683 -2603.5218 0 80162 -2603.5218 -2603.5218 0.092102121 0.04599555 -0.081259741 0.31157056 -2603.5218 0 Loop time of 0.642042 on 1 procs for 233 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 = -2603.52170768 -2603.521757 -2603.521757 Force two-norm initial, final = 0.537254 0.000332357 Force max component initial, final = 0.48124 0.000208143 Final line search alpha, max atom move = 1 0.000208143 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46571 | 0.46571 | 0.46571 | 0.0 | 72.54 Neigh | 0.10341 | 0.10341 | 0.10341 | 0.0 | 16.11 Comm | 0.0308 | 0.0308 | 0.0308 | 0.0 | 4.80 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.04 Other | | 0.04182 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80162 -2603.5003 -2603.5003 166.49376 -112.69981 171.61375 440.56734 -2603.5003 0 80200 -2603.5003 -2603.5003 1.6844524 -2.5531616 6.4360594 1.1704593 -2603.5003 0 80300 -2603.5003 -2603.5003 -0.24472218 0.80388337 -0.6344459 -0.90360402 -2603.5003 0 80400 -2603.5003 -2603.5003 -0.064964393 0.037315422 -0.24231349 0.010104883 -2603.5003 0 80500 -2603.5003 -2603.5003 0.012657207 0.039671011 -0.0067034911 0.0050041021 -2603.5003 0 80600 -2603.5003 -2603.5003 -0.00016549072 -0.00011964747 -0.00017037622 -0.00020644846 -2603.5003 0 80700 -2603.5003 -2603.5003 -2.7159508e-09 1.322608e-06 -1.2699352e-06 -6.0820661e-08 -2603.5003 0 80800 -2603.5003 -2603.5003 -8.4107851e-08 -1.7427672e-07 -4.0763341e-07 3.2958657e-07 -2603.5003 0 80802 -2603.5003 -2603.5003 9.3106543e-08 1.1832061e-07 1.7800607e-07 -1.7007057e-08 -2603.5003 0 Loop time of 1.75582 on 1 procs for 640 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 = -2603.5002762 -2603.50030187 -2603.50030187 Force two-norm initial, final = 0.341135 1.73642e-10 Force max component initial, final = 0.294321 1.18918e-10 Final line search alpha, max atom move = 1 1.18918e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 78.16 Neigh | 0.14764 | 0.14764 | 0.14764 | 0.0 | 8.41 Comm | 0.045641 | 0.045641 | 0.045641 | 0.0 | 2.60 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.1892 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80802 -2603.4851 -2603.4851 55.01041 -198.85106 90.033119 273.84917 -2603.4851 0 80900 -2603.4851 -2603.4851 -1.2224767 -0.29159385 -0.31281125 -3.0630249 -2603.4851 0 81000 -2603.4851 -2603.4851 -0.062472756 -0.10167903 -0.044175875 -0.041563365 -2603.4851 0 81100 -2603.4851 -2603.4851 -0.0093377188 -0.0037209377 -0.01866039 -0.0056318285 -2603.4851 0 81200 -2603.4851 -2603.4851 7.9553022e-06 0.00044998794 -0.00055206063 0.0001259386 -2603.4851 0 81300 -2603.4851 -2603.4851 6.2327271e-08 9.1440564e-08 4.4076896e-08 5.1464354e-08 -2603.4851 0 81345 -2603.4851 -2603.4851 -2.3684803e-08 2.367167e-08 -3.4988941e-08 -5.9737136e-08 -2603.4851 0 Loop time of 1.33615 on 1 procs for 543 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 = -2603.48511713 -2603.4851287 -2603.4851287 Force two-norm initial, final = 0.244843 5.49948e-11 Force max component initial, final = 0.182946 3.99076e-11 Final line search alpha, max atom move = 1 3.99076e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 80.58 Neigh | 0.024169 | 0.024169 | 0.024169 | 0.0 | 1.81 Comm | 0.080412 | 0.080412 | 0.080412 | 0.0 | 6.02 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.05 Other | | 0.1541 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81345 -2603.4762 -2603.4762 69.954127 -47.734018 72.116861 185.47954 -2603.4762 0 81400 -2603.4762 -2603.4762 -2.4110911 1.6646948 -1.1144574 -7.7835106 -2603.4762 0 81500 -2603.4762 -2603.4762 -0.097562711 -0.23604303 -0.72796046 0.67131536 -2603.4762 0 81600 -2603.4762 -2603.4762 0.0067469058 0.022112526 -0.022844089 0.02097228 -2603.4762 0 81700 -2603.4762 -2603.4762 0.0051688878 0.005050581 0.0050367394 0.0054193429 -2603.4762 0 81800 -2603.4762 -2603.4762 -2.5984227e-07 -2.0447616e-06 3.4395952e-06 -2.1743605e-06 -2603.4762 0 81806 -2603.4762 -2603.4762 5.9770999e-08 1.4570668e-07 -1.9504264e-07 2.2864895e-07 -2603.4762 0 Loop time of 0.971018 on 1 procs for 461 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 = -2603.47619481 -2603.47619938 -2603.47619938 Force two-norm initial, final = 0.143693 6.98706e-10 Force max component initial, final = 0.123911 1.5275e-10 Final line search alpha, max atom move = 1 1.5275e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75532 | 0.75532 | 0.75532 | 0.0 | 77.79 Neigh | 0.080884 | 0.080884 | 0.080884 | 0.0 | 8.33 Comm | 0.051481 | 0.051481 | 0.051481 | 0.0 | 5.30 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.08267 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 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 : 81806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81806 -2603.4735 -2603.4735 21.858666 -14.961881 22.552281 57.985597 -2603.4735 0 81900 -2603.4735 -2603.4735 -1.3014788 -7.3428838 1.6126867 1.8257607 -2603.4735 0 82000 -2603.4735 -2603.4735 -0.13142336 -0.23046785 -0.13913012 -0.024672105 -2603.4735 0 82100 -2603.4735 -2603.4735 -0.0024671761 -0.0036400544 -0.0030065802 -0.00075489372 -2603.4735 0 82200 -2603.4735 -2603.4735 -0.00020557725 -0.00018137749 -0.00022106021 -0.00021429406 -2603.4735 0 82300 -2603.4735 -2603.4735 -4.5325217e-08 -1.8971673e-07 -8.4913795e-08 1.3865487e-07 -2603.4735 0 82351 -2603.4735 -2603.4735 1.259467e-07 -6.4728335e-09 2.0529288e-07 1.7902006e-07 -2603.4735 0 Loop time of 0.925585 on 1 procs for 545 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 = -2603.47347074 -2603.4734712 -2603.4734712 Force two-norm initial, final = 0.0449838 1.90862e-10 Force max component initial, final = 0.0387377 1.37148e-10 Final line search alpha, max atom move = 1 1.37148e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75244 | 0.75244 | 0.75244 | 0.0 | 81.29 Neigh | 0.034495 | 0.034495 | 0.034495 | 0.0 | 3.73 Comm | 0.032002 | 0.032002 | 0.032002 | 0.0 | 3.46 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.1059 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82351 -2603.4769 -2603.4769 -26.231215 17.776748 -26.972391 -69.498 -2603.4769 0 82400 -2603.4769 -2603.4769 -1.6036105 2.1938682 -8.9977638 1.9930642 -2603.4769 0 82500 -2603.4769 -2603.4769 -0.0052984434 -0.0063629405 -0.0036552813 -0.0058771086 -2603.4769 0 82600 -2603.4769 -2603.4769 -2.9452029e-06 2.7064556e-07 4.6222985e-06 -1.3728553e-05 -2603.4769 0 82627 -2603.4769 -2603.4769 6.8598542e-06 9.678017e-07 -3.4916111e-05 5.4527872e-05 -2603.4769 0 Loop time of 0.66141 on 1 procs for 276 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 = -2603.47694619 -2603.47694681 -2603.47694681 Force two-norm initial, final = 0.0537124 4.44834e-08 Force max component initial, final = 0.0464287 3.64278e-08 Final line search alpha, max atom move = 1 3.64278e-08 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50959 | 0.50959 | 0.50959 | 0.0 | 77.05 Neigh | 0.021172 | 0.021172 | 0.021172 | 0.0 | 3.20 Comm | 0.041559 | 0.041559 | 0.041559 | 0.0 | 6.28 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.05 Other | | 0.08868 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82627 -2603.4866 -2603.4866 -74.26269 50.503699 -76.466164 -196.82561 -2603.4866 0 82700 -2603.4866 -2603.4866 -2.370531 -3.1312868 3.0624978 -7.0428041 -2603.4866 0 82800 -2603.4866 -2603.4866 -0.0010911575 -0.0014624757 -0.0075512296 0.005740233 -2603.4866 0 82900 -2603.4866 -2603.4866 -0.00015942385 -0.0002076522 -0.00010645292 -0.00016416642 -2603.4866 0 82976 -2603.4866 -2603.4866 -4.2830815e-07 -6.8409934e-07 -2.4887182e-07 -3.5195328e-07 -2603.4866 0 Loop time of 0.672297 on 1 procs for 349 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 = -2603.48661814 -2603.48662321 -2603.48662321 Force two-norm initial, final = 0.152291 7.65089e-10 Force max component initial, final = 0.131491 4.57016e-10 Final line search alpha, max atom move = 1 4.57016e-10 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52379 | 0.52379 | 0.52379 | 0.0 | 77.91 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 2.76 Comm | 0.05114 | 0.05114 | 0.05114 | 0.0 | 7.61 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.06 Other | | 0.07834 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82976 -2603.5026 -2603.5026 -59.27539 201.42679 -94.304042 -284.94892 -2603.5026 0 83000 -2603.5026 -2603.5026 -10.920011 -61.92052 7.1981132 21.962374 -2603.5026 0 83100 -2603.5026 -2603.5026 4.7515449 5.4564344 -1.236941 10.035141 -2603.5026 0 83129 -2603.5026 -2603.5026 0.11762127 0.13287486 0.2074417 0.012547245 -2603.5026 0 Loop time of 0.247853 on 1 procs for 153 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 = -2603.50255351 -2603.50256585 -2603.50256585 Force two-norm initial, final = 0.252663 0.000167412 Force max component initial, final = 0.190362 0.000138582 Final line search alpha, max atom move = 1 0.000138582 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18991 | 0.18991 | 0.18991 | 0.0 | 76.62 Neigh | 0.024479 | 0.024479 | 0.024479 | 0.0 | 9.88 Comm | 0.0099077 | 0.0099077 | 0.0099077 | 0.0 | 4.00 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.07 Other | | 0.02334 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 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 : 83129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83129 -2603.5247 -2603.5247 -170.27251 115.42294 -175.48188 -450.75859 -2603.5247 0 83200 -2603.5248 -2603.5248 -28.642216 -43.551448 -30.211768 -12.163433 -2603.5248 0 83300 -2603.5248 -2603.5248 0.21676333 0.34994382 0.14535667 0.1549895 -2603.5248 0 83400 -2603.5248 -2603.5248 0.0025145172 -0.0055442656 0.0091093944 0.0039784229 -2603.5248 0 83500 -2603.5248 -2603.5248 -3.6900164e-06 -0.00041025553 0.00048008582 -8.0900343e-05 -2603.5248 0 83534 -2603.5248 -2603.5248 5.3558069e-07 4.3991942e-07 6.0944582e-07 5.5737684e-07 -2603.5248 0 Loop time of 0.667002 on 1 procs for 405 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 = -2603.52473938 -2603.5247661 -2603.5247661 Force two-norm initial, final = 0.348892 7.21082e-10 Force max component initial, final = 0.301131 4.07141e-10 Final line search alpha, max atom move = 1 4.07141e-10 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52412 | 0.52412 | 0.52412 | 0.0 | 78.58 Neigh | 0.04994 | 0.04994 | 0.04994 | 0.0 | 7.49 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 3.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.07 Other | | 0.06603 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83534 -2603.5531 -2603.5531 -217.91745 148.11312 -225.13359 -576.73186 -2603.5531 0 83600 -2603.5531 -2603.5531 -4.8549981 -2.0581919 -8.2618303 -4.2449722 -2603.5531 0 83700 -2603.5531 -2603.5531 -1.5921222 0.48727553 -0.55303788 -4.7106042 -2603.5531 0 83800 -2603.5531 -2603.5531 -0.64996294 0.50095617 -0.27415213 -2.1766929 -2603.5531 0 83900 -2603.5531 -2603.5531 -0.17278106 0.00026652494 -0.46339931 -0.055210406 -2603.5531 0 84000 -2603.5531 -2603.5531 0.057471684 0.04770036 -0.027569413 0.1522841 -2603.5531 0 84061 -2603.5531 -2603.5531 -0.024645323 -0.010963505 -0.021624554 -0.041347909 -2603.5531 0 Loop time of 1.02875 on 1 procs for 527 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 = -2603.55307774 -2603.55312156 -2603.55312156 Force two-norm initial, final = 0.44663 4.39532e-05 Force max component initial, final = 0.385286 2.76225e-05 Final line search alpha, max atom move = 1 2.76225e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84465 | 0.84465 | 0.84465 | 0.0 | 82.10 Neigh | 0.050431 | 0.050431 | 0.050431 | 0.0 | 4.90 Comm | 0.03315 | 0.03315 | 0.03315 | 0.0 | 3.22 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.06 Other | | 0.09978 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 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 : 84061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84061 -2603.5875 -2603.5875 -265.19368 181.00164 -274.60223 -701.98047 -2603.5875 0 84100 -2603.5876 -2603.5876 10.73843 68.766059 -12.045693 -24.505076 -2603.5876 0 84200 -2603.5876 -2603.5876 -1.3219371 2.6933733 -9.1884759 2.5292914 -2603.5876 0 84300 -2603.5876 -2603.5876 -0.0024207389 -0.0041103036 -0.0019545955 -0.0011973176 -2603.5876 0 84400 -2603.5876 -2603.5876 2.4715852e-05 2.4187054e-05 2.4023444e-05 2.5937059e-05 -2603.5876 0 84437 -2603.5876 -2603.5876 -2.5966204e-07 -1.3824223e-07 -4.3008403e-07 -2.1065987e-07 -2603.5876 0 Loop time of 0.825269 on 1 procs for 376 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 = -2603.58754053 -2603.58760551 -2603.58760551 Force two-norm initial, final = 0.543888 6.44311e-10 Force max component initial, final = 0.468955 2.87313e-10 Final line search alpha, max atom move = 1 2.87313e-10 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56683 | 0.56683 | 0.56683 | 0.0 | 68.68 Neigh | 0.11255 | 0.11255 | 0.11255 | 0.0 | 13.64 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 3.24 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.1186 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84437 -2603.6281 -2603.6281 -312.08581 214.01031 -324.03626 -826.23148 -2603.6281 0 84500 -2603.6282 -2603.6282 6.1110468 17.945528 15.654702 -15.26709 -2603.6282 0 84600 -2603.6282 -2603.6282 -0.12615387 -0.234904 1.4734738 -1.6170314 -2603.6282 0 84700 -2603.6282 -2603.6282 -5.0589822e-05 7.2199071e-05 -2.6769959e-05 -0.00019719858 -2603.6282 0 84784 -2603.6282 -2603.6282 -1.0384197e-05 -1.2643946e-05 -7.7349961e-06 -1.0773649e-05 -2603.6282 0 Loop time of 0.781391 on 1 procs for 347 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 = -2603.62809445 -2603.62818462 -2603.62818462 Force two-norm initial, final = 0.640518 1.46546e-08 Force max component initial, final = 0.551955 8.44653e-09 Final line search alpha, max atom move = 1 8.44653e-09 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56348 | 0.56348 | 0.56348 | 0.0 | 72.11 Neigh | 0.099751 | 0.099751 | 0.099751 | 0.0 | 12.77 Comm | 0.025082 | 0.025082 | 0.025082 | 0.0 | 3.21 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.05 Other | | 0.09263 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 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 : 84784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84784 -2603.6747 -2603.6747 -358.60686 247.12882 -373.50636 -949.44305 -2603.6747 0 84800 -2603.6748 -2603.6748 -124.76939 -272.27955 143.2896 -245.31821 -2603.6748 0 84900 -2603.6748 -2603.6748 8.8029097 15.909146 3.1461937 7.3533893 -2603.6748 0 85000 -2603.6748 -2603.6748 0.0020402844 0.0056249522 -0.0019605817 0.0024564826 -2603.6748 0 85100 -2603.6748 -2603.6748 1.5269035e-05 6.0526262e-05 6.8433045e-05 -8.3152202e-05 -2603.6748 0 85170 -2603.6748 -2603.6748 -7.5464917e-06 -6.6226129e-06 -6.2217227e-06 -9.7951396e-06 -2603.6748 0 Loop time of 1.29501 on 1 procs for 386 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 = -2603.67469936 -2603.67481858 -2603.67481858 Force two-norm initial, final = 0.736504 8.94279e-09 Force max component initial, final = 0.634258 6.54348e-09 Final line search alpha, max atom move = 1 6.54348e-09 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94396 | 0.94396 | 0.94396 | 0.0 | 72.89 Neigh | 0.061505 | 0.061505 | 0.061505 | 0.0 | 4.75 Comm | 0.055374 | 0.055374 | 0.055374 | 0.0 | 4.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.04 Other | | 0.2336 | | | 18.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85170 -2603.7273 -2603.7273 -404.66746 280.39041 -422.99458 -1071.3982 -2603.7273 0 85200 -2603.7275 -2603.7275 59.518012 -33.000416 40.085205 171.46925 -2603.7275 0 85300 -2603.7275 -2603.7275 0.55087252 0.19735352 0.60477562 0.85048841 -2603.7275 0 85400 -2603.7275 -2603.7275 0.064962955 -0.071013368 0.25294076 0.012961476 -2603.7275 0 85500 -2603.7275 -2603.7275 0.011962879 0.0067381625 -0.023925572 0.053076047 -2603.7275 0 85570 -2603.7275 -2603.7275 0.00073231146 0.00040271565 9.4306357e-05 0.0016999124 -2603.7275 0 Loop time of 0.995499 on 1 procs for 400 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 = -2603.72730758 -2603.72745959 -2603.72745959 Force two-norm initial, final = 0.831709 1.20403e-06 Force max component initial, final = 0.715719 1.13558e-06 Final line search alpha, max atom move = 1 1.13558e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76356 | 0.76356 | 0.76356 | 0.0 | 76.70 Neigh | 0.06879 | 0.06879 | 0.06879 | 0.0 | 6.91 Comm | 0.060347 | 0.060347 | 0.060347 | 0.0 | 6.06 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.05 Other | | 0.1022 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85570 -2603.7859 -2603.7859 -450.19847 313.81788 -472.50293 -1191.9104 -2603.7859 0 85600 -2603.786 -2603.786 -7.0619962 28.679707 -1.7597717 -48.105924 -2603.786 0 85700 -2603.7861 -2603.7861 2.3255539 23.93475 -35.581659 18.62357 -2603.7861 0 85800 -2603.7861 -2603.7861 0.25830933 1.2741903 -0.15755889 -0.34170345 -2603.7861 0 85900 -2603.7861 -2603.7861 -0.011985062 0.00041104312 -0.040557953 0.0041917235 -2603.7861 0 86000 -2603.7861 -2603.7861 -4.1521096e-08 -3.3509033e-06 -3.5056019e-05 3.8282359e-05 -2603.7861 0 86100 -2603.7861 -2603.7861 1.299449e-07 7.9189826e-07 -3.2254504e-07 -7.9518514e-08 -2603.7861 0 86144 -2603.7861 -2603.7861 1.8378637e-07 3.4356071e-07 1.829919e-07 2.4806506e-08 -2603.7861 0 Loop time of 1.37807 on 1 procs for 574 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 = -2603.7858634 -2603.78605176 -2603.78605176 Force two-norm initial, final = 0.926019 3.55335e-10 Force max component initial, final = 0.796213 2.29499e-10 Final line search alpha, max atom move = 1 2.29499e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 77.62 Neigh | 0.092469 | 0.092469 | 0.092469 | 0.0 | 6.71 Comm | 0.048846 | 0.048846 | 0.048846 | 0.0 | 3.54 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.1663 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86144 -2603.8503 -2603.8503 -558.30621 211.06813 -536.17094 -1349.8158 -2603.8503 0 86200 -2603.8505 -2603.8505 13.914581 -5.1610219 20.942755 25.962009 -2603.8505 0 86300 -2603.8506 -2603.8506 1.8096111 -2.4020655 7.7199134 0.11098523 -2603.8506 0 86400 -2603.8506 -2603.8506 -0.0064242644 0.0836674 -0.0038071185 -0.099133075 -2603.8506 0 86471 -2603.8506 -2603.8506 -0.00047786813 0.0037453475 0.0042547873 -0.0094337391 -2603.8506 0 Loop time of 1.04687 on 1 procs for 327 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 = -2603.85031522 -2603.85055008 -2603.85055008 Force two-norm initial, final = 1.02933 7.43738e-06 Force max component initial, final = 0.901682 6.30178e-06 Final line search alpha, max atom move = 1 6.30178e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68398 | 0.68398 | 0.68398 | 0.0 | 65.34 Neigh | 0.19524 | 0.19524 | 0.19524 | 0.0 | 18.65 Comm | 0.049598 | 0.049598 | 0.049598 | 0.0 | 4.74 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.04 Other | | 0.1176 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86471 -2603.9209 -2603.9209 -603.41233 309.23793 -603.80561 -1515.6693 -2603.9209 0 86500 -2603.9211 -2603.9211 120.10537 -0.71052041 340.89672 20.129904 -2603.9211 0 86600 -2603.9211 -2603.9211 -2.1999264 12.117699 4.4666564 -23.184135 -2603.9211 0 86700 -2603.9211 -2603.9211 -1.015698 -3.3382653 1.0169404 -0.72576896 -2603.9211 0 86800 -2603.9211 -2603.9211 -0.011952085 -0.026990404 -0.0052732623 -0.0035925889 -2603.9211 0 86900 -2603.9211 -2603.9211 -9.5444718e-07 -2.8321619e-06 2.4944068e-06 -2.5255864e-06 -2603.9211 0 86952 -2603.9211 -2603.9211 6.6600136e-07 6.2295154e-07 7.5313876e-07 6.2191378e-07 -2603.9211 0 Loop time of 1.42169 on 1 procs for 481 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 = -2603.92085889 -2603.92114171 -2603.92114171 Force two-norm initial, final = 1.16101 1.13336e-09 Force max component initial, final = 1.01245 5.03081e-10 Final line search alpha, max atom move = 1 5.03081e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 82.08 Neigh | 0.092511 | 0.092511 | 0.092511 | 0.0 | 6.51 Comm | 0.061737 | 0.061737 | 0.061737 | 0.0 | 4.34 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.09989 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86952 -2603.9973 -2603.9973 -521.26849 588.72519 -618.23002 -1534.3006 -2603.9973 0 87000 -2603.9976 -2603.9976 -13.65986 -76.178693 -14.92479 50.123905 -2603.9976 0 87100 -2603.9976 -2603.9976 2.6898213 -0.50540653 3.9738603 4.6010101 -2603.9976 0 87200 -2603.9976 -2603.9976 0.037960373 0.033159032 0.044190338 0.036531748 -2603.9976 0 87300 -2603.9976 -2603.9976 0.00047686181 0.00050810942 0.00030334926 0.00061912676 -2603.9976 0 87346 -2603.9976 -2603.9976 1.6547613e-07 -3.5036722e-07 7.3880356e-07 1.0799204e-07 -2603.9976 0 Loop time of 0.930149 on 1 procs for 394 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 = -2603.9973324 -2603.99764648 -2603.99764648 Force two-norm initial, final = 1.22818 1.0035e-09 Force max component initial, final = 1.02488 4.93497e-10 Final line search alpha, max atom move = 1 4.93497e-10 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64314 | 0.64314 | 0.64314 | 0.0 | 69.14 Neigh | 0.15109 | 0.15109 | 0.15109 | 0.0 | 16.24 Comm | 0.041567 | 0.041567 | 0.041567 | 0.0 | 4.47 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.05 Other | | 0.09383 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87346 -2604.0794 -2604.0794 -627.08648 447.04829 -671.3107 -1656.997 -2604.0794 0 87400 -2604.0798 -2604.0798 -12.56795 -3.8914474 -25.416572 -8.3958315 -2604.0798 0 87500 -2604.0798 -2604.0798 0.74531313 1.627233 2.5996588 -1.9909524 -2604.0798 0 87600 -2604.0798 -2604.0798 0.25581318 0.41154344 0.26838824 0.087507867 -2604.0798 0 87635 -2604.0798 -2604.0798 -0.67706379 -0.092342288 -0.83524171 -1.1036074 -2604.0798 0 Loop time of 0.645472 on 1 procs for 289 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 = -2604.07943733 -2604.07980303 -2604.07980303 Force two-norm initial, final = 1.29246 0.000997553 Force max component initial, final = 1.10682 0.000737173 Final line search alpha, max atom move = 1 0.000737173 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4406 | 0.4406 | 0.4406 | 0.0 | 68.26 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 16.27 Comm | 0.035981 | 0.035981 | 0.035981 | 0.0 | 5.57 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.06 Other | | 0.06344 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87635 -2604.1671 -2604.1671 -669.46014 481.56416 -721.72114 -1768.2234 -2604.1671 0 87700 -2604.1675 -2604.1675 3.4600131 -106.0518 -4.278408 120.71025 -2604.1675 0 87800 -2604.1675 -2604.1675 -1.7699426 -1.8127295 -3.6249353 0.12783694 -2604.1675 0 87900 -2604.1675 -2604.1675 -0.30456438 0.53344024 0.076943168 -1.5240766 -2604.1675 0 88000 -2604.1675 -2604.1675 0.0985279 0.10235958 -0.016855143 0.21007927 -2604.1675 0 88100 -2604.1675 -2604.1675 0.0025958383 0.0024411608 0.0068757597 -0.0015294055 -2604.1675 0 88200 -2604.1675 -2604.1675 0.0079006118 -0.0019511147 0.012175856 0.013477094 -2604.1675 0 88216 -2604.1675 -2604.1675 0.0019316578 0.0025605918 0.0021135272 0.0011208542 -2604.1675 0 Loop time of 1.11888 on 1 procs for 581 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 = -2604.16706935 -2604.16749413 -2604.16749413 Force two-norm initial, final = 1.38113 2.95521e-06 Force max component initial, final = 1.18109 1.71029e-06 Final line search alpha, max atom move = 1 1.71029e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88099 | 0.88099 | 0.88099 | 0.0 | 78.74 Neigh | 0.096167 | 0.096167 | 0.096167 | 0.0 | 8.59 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 3.58 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.06 Other | | 0.1008 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88216 -2604.2604 -2604.2604 -773.48073 427.2221 -784.94432 -1962.72 -2604.2604 0 88300 -2604.2609 -2604.2609 -15.589121 -80.282973 6.2595669 27.256042 -2604.2609 0 88400 -2604.2609 -2604.2609 1.6607483 1.6150586 1.8258015 1.5413847 -2604.2609 0 88500 -2604.2609 -2604.2609 0.18559532 0.16560294 0.2552012 0.13598181 -2604.2609 0 88600 -2604.2609 -2604.2609 0.006194145 0.013243865 0.010674855 -0.0053362854 -2604.2609 0 88653 -2604.2609 -2604.2609 -6.6401634e-08 -2.8751503e-07 2.2282212e-07 -1.3451199e-07 -2604.2609 0 Loop time of 0.777425 on 1 procs for 437 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 = -2604.26039693 -2604.26088197 -2604.26088197 Force two-norm initial, final = 1.50806 1.44964e-09 Force max component initial, final = 1.31097 2.58844e-10 Final line search alpha, max atom move = 1 2.58844e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56929 | 0.56929 | 0.56929 | 0.0 | 73.23 Neigh | 0.10464 | 0.10464 | 0.10464 | 0.0 | 13.46 Comm | 0.031189 | 0.031189 | 0.031189 | 0.0 | 4.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.07 Other | | 0.07166 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 96 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 : 88653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88653 -2604.3591 -2604.3591 -718.53434 626.24345 -820.49538 -1961.3511 -2604.3591 0 88700 -2604.3596 -2604.3596 28.239256 41.297933 -46.354336 89.774171 -2604.3596 0 88800 -2604.3596 -2604.3596 1.608744 -30.197786 22.812048 12.21197 -2604.3596 0 88900 -2604.3596 -2604.3596 -0.22456786 0.04523382 -0.64503035 -0.073907048 -2604.3596 0 89000 -2604.3596 -2604.3596 0.00028521219 -3.3129491e-05 -0.00057367091 0.001462437 -2604.3596 0 89100 -2604.3596 -2604.3596 3.9613541e-07 1.7590049e-07 8.5120336e-07 1.6130237e-07 -2604.3596 0 89122 -2604.3596 -2604.3596 -1.0202105e-07 -2.0285523e-07 7.500861e-08 -1.7821654e-07 -2604.3596 0 Loop time of 0.913431 on 1 procs for 469 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 = -2604.35907432 -2604.35959405 -2604.35959405 Force two-norm initial, final = 1.5533 2.38528e-10 Force max component initial, final = 1.31002 1.35485e-10 Final line search alpha, max atom move = 1 1.35485e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72503 | 0.72503 | 0.72503 | 0.0 | 79.37 Neigh | 0.081242 | 0.081242 | 0.081242 | 0.0 | 8.89 Comm | 0.031412 | 0.031412 | 0.031412 | 0.0 | 3.44 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.06 Other | | 0.07509 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 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 : 89122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89122 -2604.4629 -2604.4629 -788.39287 586.25403 -869.91802 -2081.5146 -2604.4629 0 89200 -2604.4635 -2604.4635 -64.089617 -102.11964 -81.802634 -8.3465716 -2604.4635 0 89300 -2604.4635 -2604.4635 2.2600448 2.2817397 2.5533559 1.9450386 -2604.4635 0 89400 -2604.4635 -2604.4635 -0.022857328 -0.088824738 0.52832846 -0.50807571 -2604.4635 0 89500 -2604.4635 -2604.4635 -0.016259654 -0.016887567 -0.015429335 -0.016462061 -2604.4635 0 89534 -2604.4635 -2604.4635 -0.00015445919 -0.00011735566 -0.00024016017 -0.00010586173 -2604.4635 0 Loop time of 1.45499 on 1 procs for 412 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 = -2604.46288314 -2604.4634634 -2604.4634634 Force two-norm initial, final = 1.63392 3.96782e-07 Force max component initial, final = 1.39024 1.60399e-07 Final line search alpha, max atom move = 1 1.60399e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 77.21 Neigh | 0.16041 | 0.16041 | 0.16041 | 0.0 | 11.02 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 5.11 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.09614 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89534 -2604.5717 -2604.5717 -762.2904 724.93917 -919.29553 -2092.5148 -2604.5717 0 89600 -2604.5723 -2604.5723 18.045683 29.0465 18.592344 6.4982037 -2604.5723 0 89700 -2604.5724 -2604.5724 17.123134 10.722412 23.964757 16.682234 -2604.5724 0 89800 -2604.5724 -2604.5724 -0.015975483 -0.021996337 -0.014902989 -0.011027122 -2604.5724 0 89820 -2604.5724 -2604.5724 -0.0081266228 -0.056605207 0.043675438 -0.011450099 -2604.5724 0 Loop time of 0.901914 on 1 procs for 286 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 = -2604.57173304 -2604.57235342 -2604.57235342 Force two-norm initial, final = 1.68307 4.97061e-05 Force max component initial, final = 1.39755 3.7804e-05 Final line search alpha, max atom move = 1 3.7804e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62607 | 0.62607 | 0.62607 | 0.0 | 69.42 Neigh | 0.13393 | 0.13393 | 0.13393 | 0.0 | 14.85 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 4.37 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.04 Other | | 0.102 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89820 -2604.6854 -2604.6854 -860.73378 657.84778 -968.33149 -2271.7176 -2604.6854 0 89900 -2604.686 -2604.686 -36.873258 -76.005196 -99.693183 65.078604 -2604.686 0 90000 -2604.6861 -2604.6861 -14.840006 -12.779995 -5.5899444 -26.150077 -2604.6861 0 90100 -2604.6861 -2604.6861 0.14801108 0.44603997 -0.096627983 0.094621254 -2604.6861 0 90200 -2604.6861 -2604.6861 0.0381187 0.048709299 0.0085113094 0.057135491 -2604.6861 0 90300 -2604.6861 -2604.6861 9.3382017e-06 -2.6604193e-05 -5.7692398e-05 0.0001123112 -2604.6861 0 90393 -2604.6861 -2604.6861 1.3189026e-07 2.5333593e-07 6.9171881e-09 1.3541768e-07 -2604.6861 0 Loop time of 1.61413 on 1 procs for 573 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 = -2604.68537052 -2604.68606416 -2604.68606416 Force two-norm initial, final = 1.79083 3.3471e-10 Force max component initial, final = 1.5172 1.69187e-10 Final line search alpha, max atom move = 1 1.69187e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 78.50 Neigh | 0.15571 | 0.15571 | 0.15571 | 0.0 | 9.65 Comm | 0.048412 | 0.048412 | 0.048412 | 0.0 | 3.00 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.05 Other | | 0.142 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90393 -2604.8036 -2604.8036 -894.23546 694.63551 -1017.446 -2359.8959 -2604.8036 0 90400 -2604.8041 -2604.8041 50.62621 -154.70329 121.72827 184.85364 -2604.8041 0 90500 -2604.8043 -2604.8043 -1.0060849 6.7588135 24.352826 -34.129894 -2604.8043 0 90600 -2604.8043 -2604.8043 -0.32912473 0.34241014 -1.7406824 0.4108981 -2604.8043 0 90691 -2604.8043 -2604.8043 -0.5847425 -0.097977223 -0.54935866 -1.1068916 -2604.8043 0 Loop time of 1.11717 on 1 procs for 298 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 = -2604.80357616 -2604.80432626 -2604.80432626 Force two-norm initial, final = 1.8651 0.00089622 Force max component initial, final = 1.57604 0.000739235 Final line search alpha, max atom move = 1 0.000739235 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69951 | 0.69951 | 0.69951 | 0.0 | 62.61 Neigh | 0.27955 | 0.27955 | 0.27955 | 0.0 | 25.02 Comm | 0.054824 | 0.054824 | 0.054824 | 0.0 | 4.91 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.03 Other | | 0.08284 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90691 -2604.9261 -2604.9261 -926.45173 731.68624 -1066.8458 -2444.1956 -2604.9261 0 90700 -2604.9267 -2604.9267 -719.95458 -20.931883 -1549.9407 -588.99115 -2604.9267 0 90800 -2604.9269 -2604.9269 -7.3342816 -13.503485 -11.614951 3.1155917 -2604.9269 0 90900 -2604.9269 -2604.9269 0.37258697 0.14837278 0.14783576 0.82155238 -2604.9269 0 90992 -2604.9269 -2604.9269 -0.0073304791 -0.071005903 0.010379755 0.038634711 -2604.9269 0 Loop time of 0.606003 on 1 procs for 301 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 = -2604.92610203 -2604.9269078 -2604.9269078 Force two-norm initial, final = 1.93702 7.5527e-05 Force max component initial, final = 1.63229 4.74172e-05 Final line search alpha, max atom move = 1 4.74172e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41974 | 0.41974 | 0.41974 | 0.0 | 69.26 Neigh | 0.099745 | 0.099745 | 0.099745 | 0.0 | 16.46 Comm | 0.028948 | 0.028948 | 0.028948 | 0.0 | 4.78 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.06 Other | | 0.05712 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90992 -2605.0527 -2605.0527 -955.45321 769.2971 -1114.8636 -2520.7932 -2605.0527 0 91000 -2605.0533 -2605.0533 43.357453 296.6206 163.33733 -329.88558 -2605.0533 0 91100 -2605.0535 -2605.0535 -87.230166 -31.642171 -133.49083 -96.557499 -2605.0535 0 91200 -2605.0536 -2605.0536 -0.32989096 -0.37232116 1.8413207 -2.4586724 -2605.0536 0 91300 -2605.0536 -2605.0536 0.0027344668 0.0060505321 0.0012194943 0.00093337392 -2605.0536 0 91354 -2605.0536 -2605.0536 1.301084e-05 -0.0025086724 -0.0021653609 0.0047130658 -2605.0536 0 Loop time of 1.08076 on 1 procs for 362 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 = -2605.05269276 -2605.05355236 -2605.05355236 Force two-norm initial, final = 2.00402 3.8725e-06 Force max component initial, final = 1.68339 3.14742e-06 Final line search alpha, max atom move = 1 3.14742e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79429 | 0.79429 | 0.79429 | 0.0 | 73.49 Neigh | 0.13744 | 0.13744 | 0.13744 | 0.0 | 12.72 Comm | 0.058928 | 0.058928 | 0.058928 | 0.0 | 5.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.04 Other | | 0.08951 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91354 -2605.1831 -2605.1831 -982.77692 807.39332 -1163.1097 -2592.6143 -2605.1831 0 91400 -2605.1839 -2605.1839 40.243137 13.469486 87.359915 19.900008 -2605.1839 0 91500 -2605.184 -2605.184 -3.3145392 -2.3493049 -3.4568034 -4.1375093 -2605.184 0 91600 -2605.184 -2605.184 -0.15827411 -0.50495757 0.75813077 -0.72799554 -2605.184 0 91700 -2605.184 -2605.184 -0.0078898407 0.0011278838 -0.05400525 0.029207845 -2605.184 0 91800 -2605.184 -2605.184 -5.0655196e-07 6.574327e-06 -8.6406992e-06 5.4671636e-07 -2605.184 0 91886 -2605.184 -2605.184 -7.4220222e-08 -1.1139082e-07 -3.5484342e-09 -1.0772142e-07 -2605.184 0 Loop time of 1.31281 on 1 procs for 532 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 = -2605.18306542 -2605.18397698 -2605.18397698 Force two-norm initial, final = 2.06815 1.28761e-10 Force max component initial, final = 1.7313 7.43809e-11 Final line search alpha, max atom move = 1 7.43809e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91783 | 0.91783 | 0.91783 | 0.0 | 69.91 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 14.67 Comm | 0.059631 | 0.059631 | 0.059631 | 0.0 | 4.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.1419 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91886 -2605.3169 -2605.3169 -1070.8311 822.1344 -1338.1298 -2696.4979 -2605.3169 0 91900 -2605.3177 -2605.3177 -341.87749 15.09274 -308.68361 -732.0416 -2605.3177 0 92000 -2605.3179 -2605.3179 -22.270524 -91.133671 32.289744 -7.9676455 -2605.3179 0 92100 -2605.3179 -2605.3179 -0.011901256 -0.10936557 -0.058792424 0.13245423 -2605.3179 0 92200 -2605.3179 -2605.3179 -1.5759339e-05 0.036248932 -0.013190045 -0.023106165 -2605.3179 0 92239 -2605.3179 -2605.3179 0.00011935512 -0.0018752145 0.0052056782 -0.0029723983 -2605.3179 0 Loop time of 0.881209 on 1 procs for 353 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 = -2605.31691303 -2605.31788854 -2605.31788854 Force two-norm initial, final = 2.17979 4.22018e-06 Force max component initial, final = 1.80061 3.47605e-06 Final line search alpha, max atom move = 1 3.47605e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63626 | 0.63626 | 0.63626 | 0.0 | 72.20 Neigh | 0.14365 | 0.14365 | 0.14365 | 0.0 | 16.30 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 3.36 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.07111 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92239 -2605.454 -2605.454 -1030.1945 885.02407 -1258.9523 -2716.6552 -2605.454 0 92300 -2605.455 -2605.455 -231.66061 -293.72687 -401.31073 0.055751867 -2605.455 0 92400 -2605.455 -2605.455 -8.5335624 -5.3596298 -8.7897339 -11.451324 -2605.455 0 92500 -2605.455 -2605.455 -0.14567347 -0.3260364 0.025315639 -0.13629964 -2605.455 0 92600 -2605.455 -2605.455 0.0092612686 0.030305098 0.036878249 -0.039399541 -2605.455 0 92700 -2605.455 -2605.455 -1.0273221e-07 3.5860285e-06 -6.0403964e-06 2.1461713e-06 -2605.455 0 92780 -2605.455 -2605.455 -3.2513011e-09 9.3469252e-08 -7.4794739e-08 -2.8428417e-08 -2605.455 0 Loop time of 1.18048 on 1 procs for 541 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2605.45398798 -2605.4549938 -2605.4549938 Force two-norm initial, final = 2.1845 8.60503e-11 Force max component initial, final = 1.814 6.24093e-11 Final line search alpha, max atom move = 1 6.24093e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87446 | 0.87446 | 0.87446 | 0.0 | 74.08 Neigh | 0.099494 | 0.099494 | 0.099494 | 0.0 | 8.43 Comm | 0.041465 | 0.041465 | 0.041465 | 0.0 | 3.51 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.1642 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 78 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92780 -2605.5938 -2605.5938 -1049.5114 924.44315 -1305.694 -2767.2834 -2605.5938 0 92800 -2605.5947 -2605.5947 -333.47978 -494.59316 -93.856317 -411.98988 -2605.5947 0 92900 -2605.5948 -2605.5948 -20.392956 -74.750552 44.550517 -30.978832 -2605.5948 0 93000 -2605.5949 -2605.5949 0.13002804 0.082736643 -0.090895024 0.39824251 -2605.5949 0 93100 -2605.5949 -2605.5949 0.076288475 0.014509839 0.18192792 0.032427669 -2605.5949 0 93153 -2605.5949 -2605.5949 -0.036690447 -0.027476491 -0.033739347 -0.048855505 -2605.5949 0 Loop time of 1.07514 on 1 procs for 373 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 = -2605.59380387 -2605.59485038 -2605.59485038 Force two-norm initial, final = 2.23557 5.37235e-05 Force max component initial, final = 1.84775 3.26216e-05 Final line search alpha, max atom move = 1 3.26216e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7193 | 0.7193 | 0.7193 | 0.0 | 66.90 Neigh | 0.1684 | 0.1684 | 0.1684 | 0.0 | 15.66 Comm | 0.05709 | 0.05709 | 0.05709 | 0.0 | 5.31 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.04 Other | | 0.1298 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 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 : 93153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93153 -2605.736 -2605.736 -1065.7167 964.29579 -1351.7667 -2809.6791 -2605.736 0 93200 -2605.737 -2605.737 -5.2684226 65.91736 -45.812941 -35.909686 -2605.737 0 93300 -2605.737 -2605.737 -16.71388 -11.040884 -16.354841 -22.745914 -2605.737 0 93400 -2605.737 -2605.737 -0.22278663 -0.23711145 -0.98688483 0.55563638 -2605.737 0 93500 -2605.737 -2605.737 0.00030529199 0.00036795395 0.0001904328 0.00035748921 -2605.737 0 93564 -2605.737 -2605.737 6.1285305e-07 5.9510434e-07 8.3199717e-07 4.1145762e-07 -2605.737 0 Loop time of 1.17361 on 1 procs for 411 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 = -2605.7359658 -2605.73704764 -2605.73704764 Force two-norm initial, final = 2.28159 7.38266e-10 Force max component initial, final = 1.87599 5.55502e-10 Final line search alpha, max atom move = 1 5.55502e-10 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82349 | 0.82349 | 0.82349 | 0.0 | 70.17 Neigh | 0.16056 | 0.16056 | 0.16056 | 0.0 | 13.68 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 3.20 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.014215 | 0.014215 | 0.014215 | 0.0 | 1.21 Other | | 0.1377 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93564 -2605.88 -2605.88 -1078.4377 1004.6577 -1396.9561 -2843.0148 -2605.88 0 93600 -2605.8811 -2605.8811 -305.84758 -351.48611 -276.36518 -289.69146 -2605.8811 0 93700 -2605.8811 -2605.8811 3.2979888 -0.56551951 2.3133668 8.1461192 -2605.8811 0 93800 -2605.8811 -2605.8811 0.16190482 0.56382904 0.22033656 -0.29845114 -2605.8811 0 93837 -2605.8811 -2605.8811 0.0092141516 0.0083352306 0.0047938463 0.014513378 -2605.8811 0 Loop time of 1.17437 on 1 procs for 273 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 = -2605.88002638 -2605.88113743 -2605.88113743 Force two-norm initial, final = 2.3221 1.2636e-05 Force max component initial, final = 1.89818 9.69014e-06 Final line search alpha, max atom move = 1 9.69014e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77446 | 0.77446 | 0.77446 | 0.0 | 65.95 Neigh | 0.1921 | 0.1921 | 0.1921 | 0.0 | 16.36 Comm | 0.029778 | 0.029778 | 0.029778 | 0.0 | 2.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.03 Other | | 0.1776 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93837 -2606.0255 -2606.0255 -1087.4998 1045.4404 -1441.2295 -2866.7103 -2606.0255 0 93900 -2606.0266 -2606.0266 26.885906 134.89864 -38.383401 -15.85752 -2606.0266 0 94000 -2606.0266 -2606.0266 -2.1642336 2.6228165 -5.7757278 -3.3397896 -2606.0266 0 94033 -2606.0266 -2606.0266 -0.20135869 -0.21735451 -0.040913275 -0.34580829 -2606.0266 0 Loop time of 0.78125 on 1 procs for 196 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 = -2606.02549866 -2606.02663192 -2606.02663192 Force two-norm initial, final = 2.35677 0.00028553 Force max component initial, final = 1.91393 0.000230877 Final line search alpha, max atom move = 1 0.000230877 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51898 | 0.51898 | 0.51898 | 0.0 | 66.43 Neigh | 0.14426 | 0.14426 | 0.14426 | 0.0 | 18.47 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 3.62 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Other | | 0.08941 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94033 -2606.1719 -2606.1719 -1156.122 1052.3323 -1488.0101 -3032.6882 -2606.1719 0 94100 -2606.1731 -2606.1731 72.653853 -27.544321 158.68437 86.821507 -2606.1731 0 94200 -2606.1731 -2606.1731 1.5548269 -0.67568412 -0.13163491 5.4717998 -2606.1731 0 94300 -2606.1731 -2606.1731 0.18831842 0.029752663 -0.067045366 0.60224796 -2606.1731 0 94400 -2606.1731 -2606.1731 -0.010300121 -0.020088117 0.0050559474 -0.015868193 -2606.1731 0 94500 -2606.1731 -2606.1731 -0.00026183024 0.0017276395 0.0013157477 -0.0038288779 -2606.1731 0 94600 -2606.1731 -2606.1731 -4.3546461e-05 -1.8747778e-05 -6.2806111e-05 -4.9085495e-05 -2606.1731 0 94679 -2606.1731 -2606.1731 1.5837458e-07 1.5853445e-07 6.9376173e-08 2.4721311e-07 -2606.1731 0 Loop time of 2.00976 on 1 procs for 646 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 = -2606.17190082 -2606.17307975 -2606.17307975 Force two-norm initial, final = 2.46375 2.656e-10 Force max component initial, final = 2.02467 1.65045e-10 Final line search alpha, max atom move = 1 1.65045e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 75.51 Neigh | 0.17306 | 0.17306 | 0.17306 | 0.0 | 8.61 Comm | 0.084323 | 0.084323 | 0.084323 | 0.0 | 4.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.2338 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94679 -2606.3187 -2606.3187 -1093.8876 1128.5221 -1526.7325 -2883.4525 -2606.3187 0 94700 -2606.3197 -2606.3197 -19.016627 13.896867 -432.7487 361.80195 -2606.3197 0 94800 -2606.3199 -2606.3199 -36.224448 -9.5672329 -7.7725654 -91.333546 -2606.3199 0 94900 -2606.3199 -2606.3199 -0.63390983 1.8890243 -0.71932131 -3.0714325 -2606.3199 0 94939 -2606.3199 -2606.3199 0.13087103 0.46808973 -0.20259985 0.12712322 -2606.3199 0 Loop time of 0.619209 on 1 procs for 260 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 = -2606.31871295 -2606.31986674 -2606.31986674 Force two-norm initial, final = 2.40785 0.000424126 Force max component initial, final = 1.92496 0.000312472 Final line search alpha, max atom move = 1 0.000312472 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38605 | 0.38605 | 0.38605 | 0.0 | 62.35 Neigh | 0.15825 | 0.15825 | 0.15825 | 0.0 | 25.56 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 4.07 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.05 Other | | 0.04929 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 94939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94939 -2606.4652 -2606.4652 -1089.9826 1170.9205 -1567.4754 -2873.3929 -2606.4652 0 95000 -2606.4663 -2606.4663 -61.514367 -44.118238 -6.5264885 -133.89838 -2606.4663 0 95100 -2606.4663 -2606.4663 -2.3345193 -1.2224423 5.5713062 -11.352422 -2606.4663 0 95134 -2606.4663 -2606.4663 0.32250391 0.52381993 0.48390713 -0.040215344 -2606.4663 0 Loop time of 0.831475 on 1 procs for 195 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 = -2606.46518658 -2606.46633703 -2606.46633703 Force two-norm initial, final = 2.42262 0.000680556 Force max component initial, final = 1.91818 0.000349662 Final line search alpha, max atom move = 1 0.000349662 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48348 | 0.48348 | 0.48348 | 0.0 | 58.15 Neigh | 0.16706 | 0.16706 | 0.16706 | 0.0 | 20.09 Comm | 0.069316 | 0.069316 | 0.069316 | 0.0 | 8.34 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Other | | 0.1113 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95134 -2606.6108 -2606.6108 -1049.7177 1206.9436 -1694.3599 -2661.7369 -2606.6108 0 95200 -2606.6119 -2606.6119 8.2097289 249.93625 -140.2004 -85.106669 -2606.6119 0 95300 -2606.6119 -2606.6119 -5.4515101 -14.995908 -8.8996265 7.5410038 -2606.6119 0 95400 -2606.6119 -2606.6119 0.0062302654 -0.046662394 0.037505654 0.027847535 -2606.6119 0 95500 -2606.6119 -2606.6119 -3.4986913e-07 -8.7037154e-06 7.9599802e-06 -3.0587225e-07 -2606.6119 0 95600 -2606.6119 -2606.6119 -3.8545483e-08 -3.9926941e-08 -8.8821647e-08 1.311214e-08 -2606.6119 0 95622 -2606.6119 -2606.6119 4.8310309e-08 1.4657083e-07 5.4861796e-08 -5.6501701e-08 -2606.6119 0 Loop time of 1.31489 on 1 procs for 488 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 = -2606.61075715 -2606.61189691 -2606.61189691 Force two-norm initial, final = 2.35856 1.37832e-10 Force max component initial, final = 1.77682 9.78356e-11 Final line search alpha, max atom move = 1 9.78356e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93635 | 0.93635 | 0.93635 | 0.0 | 71.21 Neigh | 0.19166 | 0.19166 | 0.19166 | 0.0 | 14.58 Comm | 0.085496 | 0.085496 | 0.085496 | 0.0 | 6.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.1006 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95622 -2606.7548 -2606.7548 -973.48016 1312.207 -1644.1947 -2588.4528 -2606.7548 0 95700 -2606.7559 -2606.7559 7.3105681 10.998463 21.821551 -10.88831 -2606.7559 0 95800 -2606.7559 -2606.7559 -5.338996 -13.525525 -6.813438 4.3219749 -2606.7559 0 95900 -2606.7559 -2606.7559 0.13136047 0.23082577 0.069412422 0.093843216 -2606.7559 0 95952 -2606.7559 -2606.7559 0.049751675 0.11482182 0.0099516569 0.024481552 -2606.7559 0 Loop time of 0.805989 on 1 procs for 330 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 = -2606.75480773 -2606.75587733 -2606.75587733 Force two-norm initial, final = 2.32816 0.000100593 Force max component initial, final = 1.72784 7.66405e-05 Final line search alpha, max atom move = 1 7.66405e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55417 | 0.55417 | 0.55417 | 0.0 | 68.76 Neigh | 0.11316 | 0.11316 | 0.11316 | 0.0 | 14.04 Comm | 0.043515 | 0.043515 | 0.043515 | 0.0 | 5.40 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Other | | 0.09465 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95952 -2606.8964 -2606.8964 -1048.5022 1297.4873 -1678.7686 -2764.2252 -2606.8964 0 96000 -2606.8974 -2606.8974 -9.7154798 -137.06854 -13.715973 121.63807 -2606.8974 0 96100 -2606.8974 -2606.8974 1.0603936 -2.0380835 -5.1519664 10.371231 -2606.8974 0 96153 -2606.8974 -2606.8974 0.30675145 0.56525423 1.4033994 -1.0483993 -2606.8974 0 Loop time of 0.523238 on 1 procs for 201 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 = -2606.89635427 -2606.89743255 -2606.89743255 Force two-norm initial, final = 2.42083 0.00141813 Force max component initial, final = 1.84511 0.000936753 Final line search alpha, max atom move = 1 0.000936753 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31731 | 0.31731 | 0.31731 | 0.0 | 60.64 Neigh | 0.13496 | 0.13496 | 0.13496 | 0.0 | 25.79 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.78 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.05 Other | | 0.05091 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96153 -2607.0347 -2607.0347 -1022.8814 1340.5874 -1710.3384 -2698.8933 -2607.0347 0 96200 -2607.0357 -2607.0357 -170.37777 -74.78397 -70.095242 -366.25409 -2607.0357 0 96300 -2607.0357 -2607.0357 1.7058199 9.1066141 -0.12483279 -3.8643218 -2607.0357 0 96396 -2607.0357 -2607.0357 -0.19673975 -0.35306093 -0.27991321 0.042754897 -2607.0357 0 Loop time of 0.67408 on 1 procs for 243 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 = -2607.03469284 -2607.0357217 -2607.0357217 Force two-norm initial, final = 2.40393 0.000328791 Force max component initial, final = 1.80144 0.000235642 Final line search alpha, max atom move = 1 0.000235642 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45926 | 0.45926 | 0.45926 | 0.0 | 68.13 Neigh | 0.11651 | 0.11651 | 0.11651 | 0.0 | 17.28 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 5.54 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.05 Other | | 0.06058 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96396 -2607.1689 -2607.1689 -991.74669 1382.1627 -1742.4226 -2614.9801 -2607.1689 0 96400 -2607.1694 -2607.1694 14.252585 2203.5296 11.875377 -2172.6473 -2607.1694 0 96500 -2607.1699 -2607.1699 -10.273392 -22.262001 20.05 -28.608176 -2607.1699 0 96600 -2607.1699 -2607.1699 -1.1151214 0.63095372 -2.2769582 -1.6993597 -2607.1699 0 96700 -2607.1699 -2607.1699 -0.0013488745 -0.0009137454 -0.0013524728 -0.0017804053 -2607.1699 0 96800 -2607.1699 -2607.1699 -1.2085731e-06 -2.1319528e-06 -1.2912516e-06 -2.0251479e-07 -2607.1699 0 96900 -2607.1699 -2607.1699 1.6655164e-07 1.4799728e-07 3.2735054e-07 2.4307093e-08 -2607.1699 0 96922 -2607.1699 -2607.1699 -3.5067989e-08 5.8904223e-09 -7.5823619e-08 -3.527077e-08 -2607.1699 0 Loop time of 1.09749 on 1 procs for 526 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 = -2607.16891154 -2607.1698878 -2607.1698878 Force two-norm initial, final = 2.37794 7.52152e-11 Force max component initial, final = 1.74537 5.06082e-11 Final line search alpha, max atom move = 1 5.06082e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8357 | 0.8357 | 0.8357 | 0.0 | 76.15 Neigh | 0.12067 | 0.12067 | 0.12067 | 0.0 | 11.00 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 3.65 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.06 Other | | 0.1003 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96922 -2607.2982 -2607.2982 -1016.9152 1275.932 -1801.8932 -2524.7843 -2607.2982 0 97000 -2607.2991 -2607.2991 11.756099 13.39853 15.131683 6.738083 -2607.2991 0 97100 -2607.2991 -2607.2991 5.3335694 -1.1851406 9.0578452 8.1280038 -2607.2991 0 97200 -2607.2991 -2607.2991 0.00025488757 0.00067764352 -0.00052983488 0.00061685406 -2607.2991 0 97275 -2607.2991 -2607.2991 -1.2553964e-07 1.1999627e-05 -1.3997193e-05 1.6209466e-06 -2607.2991 0 Loop time of 0.815971 on 1 procs for 353 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 = -2607.29822423 -2607.29913734 -2607.29913734 Force two-norm initial, final = 2.32148 5.06222e-08 Force max component initial, final = 1.68511 9.60061e-09 Final line search alpha, max atom move = 1 9.60061e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6016 | 0.6016 | 0.6016 | 0.0 | 73.73 Neigh | 0.10927 | 0.10927 | 0.10927 | 0.0 | 13.39 Comm | 0.040788 | 0.040788 | 0.040788 | 0.0 | 5.00 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.06 Other | | 0.06377 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97275 -2607.4217 -2607.4217 -908.99768 1465.7166 -1795.1307 -2397.5789 -2607.4217 0 97300 -2607.4224 -2607.4224 310.7677 357.89089 399.0981 175.31412 -2607.4224 0 97400 -2607.4225 -2607.4225 -15.429717 -20.345368 -13.252152 -12.691632 -2607.4225 0 97500 -2607.4225 -2607.4225 -0.048413476 -0.05803658 -0.12830689 0.041103044 -2607.4225 0 97600 -2607.4225 -2607.4225 0.0038423791 -0.0050321253 0.011493165 0.0050660978 -2607.4225 0 97648 -2607.4225 -2607.4225 -0.0022328507 -0.0022594511 -0.0022132457 -0.0022258552 -2607.4225 0 Loop time of 0.965015 on 1 procs for 373 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 = -2607.42165686 -2607.42249027 -2607.42249027 Force two-norm initial, final = 2.30099 2.58356e-06 Force max component initial, final = 1.60016 1.50787e-06 Final line search alpha, max atom move = 1 1.50787e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7658 | 0.7658 | 0.7658 | 0.0 | 79.36 Neigh | 0.085509 | 0.085509 | 0.085509 | 0.0 | 8.86 Comm | 0.027764 | 0.027764 | 0.027764 | 0.0 | 2.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.05 Other | | 0.08535 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97648 -2607.5381 -2607.5381 -856.95372 1507.0708 -1816.7186 -2261.2134 -2607.5381 0 97700 -2607.5389 -2607.5389 -113.56405 -65.158618 -125.46846 -150.06507 -2607.5389 0 97800 -2607.5389 -2607.5389 8.5912039 -21.610194 14.000193 33.383612 -2607.5389 0 97900 -2607.5389 -2607.5389 0.084258236 -0.40437596 -0.46333963 1.1204903 -2607.5389 0 98000 -2607.5389 -2607.5389 -0.012140032 -0.0076943741 0.002117084 -0.030842807 -2607.5389 0 98100 -2607.5389 -2607.5389 -3.6989448e-08 -1.0598909e-06 9.9582104e-07 -4.6898444e-08 -2607.5389 0 98150 -2607.5389 -2607.5389 4.5578576e-08 9.6810141e-08 -1.618356e-07 2.0176119e-07 -2607.5389 0 Loop time of 1.17443 on 1 procs for 502 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 = -2607.53814306 -2607.53889213 -2607.53889213 Force two-norm initial, final = 2.25025 2.14895e-10 Force max component initial, final = 1.50911 1.34654e-10 Final line search alpha, max atom move = 1 1.34654e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83949 | 0.83949 | 0.83949 | 0.0 | 71.48 Neigh | 0.12007 | 0.12007 | 0.12007 | 0.0 | 10.22 Comm | 0.066146 | 0.066146 | 0.066146 | 0.0 | 5.63 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.1479 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98150 -2607.6467 -2607.6467 -797.59399 1547.6528 -1834.839 -2105.5958 -2607.6467 0 98200 -2607.6473 -2607.6473 -157.7692 -398.02477 155.02199 -230.30482 -2607.6473 0 98300 -2607.6473 -2607.6473 0.96635255 0.40404498 -7.8587012 10.353714 -2607.6473 0 98351 -2607.6473 -2607.6473 0.055509233 -0.21756218 0.4174766 -0.033386727 -2607.6473 0 Loop time of 0.857774 on 1 procs for 201 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 = -2607.64666911 -2607.6473273 -2607.6473273 Force two-norm initial, final = 2.19212 0.000371833 Force max component initial, final = 1.40521 0.000278613 Final line search alpha, max atom move = 1 0.000278613 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59856 | 0.59856 | 0.59856 | 0.0 | 69.78 Neigh | 0.12624 | 0.12624 | 0.12624 | 0.0 | 14.72 Comm | 0.050014 | 0.050014 | 0.050014 | 0.0 | 5.83 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.03 Other | | 0.08264 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98351 -2607.7462 -2607.7462 -730.6878 1587.0019 -1848.8309 -1930.2344 -2607.7462 0 98400 -2607.7467 -2607.7467 -22.925108 145.59742 -163.12213 -51.250613 -2607.7467 0 98500 -2607.7468 -2607.7468 0.38737993 0.6453154 0.12512603 0.39169837 -2607.7468 0 98532 -2607.7468 -2607.7468 -1.1899501 -1.3754838 -1.9260367 -0.26832985 -2607.7468 0 Loop time of 0.38365 on 1 procs for 181 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 = -2607.74619113 -2607.74675408 -2607.74675408 Force two-norm initial, final = 2.12744 0.00165139 Force max component initial, final = 1.28815 0.00128536 Final line search alpha, max atom move = 1 0.00128536 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26664 | 0.26664 | 0.26664 | 0.0 | 69.50 Neigh | 0.068847 | 0.068847 | 0.068847 | 0.0 | 17.95 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 3.86 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.05 Other | | 0.03311 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98532 -2607.8356 -2607.8356 -657.46199 1624.1357 -1861.6291 -1734.8926 -2607.8356 0 98600 -2607.8361 -2607.8361 -93.851879 -152.03375 -113.19891 -16.322976 -2607.8361 0 98700 -2607.8361 -2607.8361 -0.31781635 0.97605655 -0.27852051 -1.6509851 -2607.8361 0 98800 -2607.8361 -2607.8361 -0.13202474 -0.087160602 -0.37950724 0.070593626 -2607.8361 0 98816 -2607.8361 -2607.8361 -0.016458433 -0.055574778 -0.049591612 0.055791091 -2607.8361 0 Loop time of 0.788093 on 1 procs for 284 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 = -2607.83564686 -2607.83611299 -2607.83611299 Force two-norm initial, final = 2.05877 7.1625e-05 Force max component initial, final = 1.24233 3.72317e-05 Final line search alpha, max atom move = 1 3.72317e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56723 | 0.56723 | 0.56723 | 0.0 | 71.98 Neigh | 0.12732 | 0.12732 | 0.12732 | 0.0 | 16.16 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 2.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.04 Other | | 0.07001 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98816 -2607.914 -2607.914 -574.13804 1662.1911 -1866.0333 -1518.5719 -2607.914 0 98900 -2607.9143 -2607.9143 -152.42124 -65.774076 -155.17682 -236.31282 -2607.9143 0 99000 -2607.9143 -2607.9143 -1.9887393 3.3312324 -6.1828848 -3.1145655 -2607.9143 0 99100 -2607.9143 -2607.9143 -0.0020994885 -0.0087971866 -0.00094794709 0.0034466681 -2607.9143 0 99200 -2607.9143 -2607.9143 1.7276352e-06 8.2466946e-05 -0.00013889396 6.1609919e-05 -2607.9143 0 99255 -2607.9143 -2607.9143 -4.0511519e-07 1.9469653e-06 -3.0378093e-06 -1.2450147e-07 -2607.9143 0 Loop time of 0.935432 on 1 procs for 439 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 = -2607.91396601 -2607.91433656 -2607.91433656 Force two-norm initial, final = 1.9865 2.41686e-09 Force max component initial, final = 1.24525 2.02724e-09 Final line search alpha, max atom move = 1 2.02724e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68105 | 0.68105 | 0.68105 | 0.0 | 72.81 Neigh | 0.11814 | 0.11814 | 0.11814 | 0.0 | 12.63 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 3.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.05 Other | | 0.1026 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 82 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 : 99255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99255 -2607.9801 -2607.9801 -484.30365 1697.1104 -1867.8786 -1282.1427 -2607.9801 0 99300 -2607.9804 -2607.9804 -16.036189 -55.957869 112.69363 -104.84432 -2607.9804 0 99400 -2607.9804 -2607.9804 0.16523089 -0.49430747 0.66729575 0.32270438 -2607.9804 0 99500 -2607.9804 -2607.9804 0.004192672 0.0016842574 -0.035913654 0.046807412 -2607.9804 0 99600 -2607.9804 -2607.9804 0.0012485987 0.0049330156 0.0011353362 -0.0023225559 -2607.9804 0 99617 -2607.9804 -2607.9804 -0.00048304721 0.0053028174 -0.0080498453 0.0012978862 -2607.9804 0 Loop time of 0.816351 on 1 procs for 362 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 = -2607.98008037 -2607.9803606 -2607.9803606 Force two-norm initial, final = 1.91492 6.56964e-06 Force max component initial, final = 1.24645 5.37188e-06 Final line search alpha, max atom move = 1 5.37188e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65589 | 0.65589 | 0.65589 | 0.0 | 80.34 Neigh | 0.05114 | 0.05114 | 0.05114 | 0.0 | 6.26 Comm | 0.041365 | 0.041365 | 0.041365 | 0.0 | 5.07 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.05 Other | | 0.06742 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99617 -2608.0329 -2608.0329 -386.9188 1729.7769 -1865.219 -1025.3144 -2608.0329 0 99700 -2608.0331 -2608.0331 33.348987 25.672356 33.788721 40.585884 -2608.0331 0 99800 -2608.0331 -2608.0331 0.1946324 -0.080624658 0.32169506 0.3428268 -2608.0331 0 99900 -2608.0331 -2608.0331 -0.0015195728 -0.002139831 -0.0026171793 0.00019829192 -2608.0331 0 100000 -2608.0331 -2608.0331 -4.5871432e-07 1.2104605e-05 1.3042447e-05 -2.6523195e-05 -2608.0331 0 100042 -2608.0331 -2608.0331 2.2469311e-08 -1.7563283e-07 4.2208256e-08 2.0083251e-07 -2608.0331 0 Loop time of 0.865373 on 1 procs for 425 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 = -2608.03293771 -2608.03313691 -2608.03313691 Force two-norm initial, final = 1.84739 5.08314e-10 Force max component initial, final = 1.24466 1.34016e-10 Final line search alpha, max atom move = 1 1.34016e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64266 | 0.64266 | 0.64266 | 0.0 | 74.26 Neigh | 0.098439 | 0.098439 | 0.098439 | 0.0 | 11.38 Comm | 0.035045 | 0.035045 | 0.035045 | 0.0 | 4.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.06 Other | | 0.08856 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100042 -2608.0715 -2608.0715 -282.15938 1759.8815 -1857.8366 -748.52302 -2608.0715 0 100100 -2608.0716 -2608.0716 9.3773396 7.0165225 7.2090896 13.906407 -2608.0716 0 100200 -2608.0716 -2608.0716 4.3262313 13.428103 -5.5565145 5.1071057 -2608.0716 0 100300 -2608.0716 -2608.0716 0.10387249 0.23630653 0.022801216 0.052509727 -2608.0716 0 100400 -2608.0716 -2608.0716 1.7489269e-05 0.00055542621 -0.00087147461 0.00036851621 -2608.0716 0 100500 -2608.0716 -2608.0716 -2.0682455e-07 1.5269886e-07 -6.8876593e-07 -8.4406563e-08 -2608.0716 0 100502 -2608.0716 -2608.0716 -2.8296484e-08 -6.5183105e-08 1.3757048e-08 -3.3463395e-08 -2608.0716 0 Loop time of 1.1462 on 1 procs for 460 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 = -2608.07151527 -2608.07164718 -2608.07164718 Force two-norm initial, final = 1.78863 1.07463e-10 Force max component initial, final = 1.23972 4.34938e-11 Final line search alpha, max atom move = 1 4.34938e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86869 | 0.86869 | 0.86869 | 0.0 | 75.79 Neigh | 0.11119 | 0.11119 | 0.11119 | 0.0 | 9.70 Comm | 0.046263 | 0.046263 | 0.046263 | 0.0 | 4.04 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.1193 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100502 -2608.0948 -2608.0948 -170.32196 1787.0778 -1845.6517 -452.39196 -2608.0948 0 100600 -2608.0949 -2608.0949 1.5332601 3.6520168 4.0272775 -3.0795139 -2608.0949 0 100700 -2608.0949 -2608.0949 0.045032143 0.50322246 -1.6159621 1.2478361 -2608.0949 0 100800 -2608.0949 -2608.0949 -0.41698224 -0.73030806 -0.67151643 0.15087776 -2608.0949 0 100900 -2608.0949 -2608.0949 -0.0006398398 0.0020738775 -0.0071962749 0.003202878 -2608.0949 0 101000 -2608.0949 -2608.0949 -8.2540276e-06 -3.4745619e-06 4.5655963e-05 -6.6943484e-05 -2608.0949 0 101022 -2608.0949 -2608.0949 -3.4238639e-07 -1.3091559e-06 -1.566723e-06 1.8487197e-06 -2608.0949 0 Loop time of 1.11846 on 1 procs for 520 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 = -2608.09483488 -2608.09491794 -2608.09491794 Force two-norm initial, final = 1.74421 2.4536e-09 Force max component initial, final = 1.23158 1.23363e-09 Final line search alpha, max atom move = 1 1.23363e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88432 | 0.88432 | 0.88432 | 0.0 | 79.07 Neigh | 0.068673 | 0.068673 | 0.068673 | 0.0 | 6.14 Comm | 0.036925 | 0.036925 | 0.036925 | 0.0 | 3.30 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.1277 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101022 -2608.102 -2608.102 -51.807891 1810.9909 -1828.5981 -137.81648 -2608.102 0 101100 -2608.102 -2608.102 -1.08065 -2.5302325 -0.44290427 -0.26881331 -2608.102 0 101200 -2608.102 -2608.102 0.011473536 0.073479695 0.59506467 -0.63412376 -2608.102 0 101300 -2608.102 -2608.102 -0.008490622 0.07567461 -0.10586686 0.0047203854 -2608.102 0 101400 -2608.102 -2608.102 0.0010635944 0.0008213746 0.0010729581 0.0012964506 -2608.102 0 101500 -2608.102 -2608.102 -7.2672903e-09 1.7524749e-07 -3.2028595e-07 1.2323659e-07 -2608.102 0 101524 -2608.102 -2608.102 -8.9301534e-07 -3.9036998e-07 -5.9045138e-07 -1.6982247e-06 -2608.102 0 Loop time of 0.928126 on 1 procs for 502 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 = -2608.10197867 -2608.10203614 -2608.10203614 Force two-norm initial, final = 1.72012 1.24035e-09 Force max component initial, final = 1.22019 1.1332e-09 Final line search alpha, max atom move = 1 1.1332e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76828 | 0.76828 | 0.76828 | 0.0 | 82.78 Neigh | 0.010085 | 0.010085 | 0.010085 | 0.0 | 1.09 Comm | 0.031556 | 0.031556 | 0.031556 | 0.0 | 3.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.06 Other | | 0.1175 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 8 Dangerous builds = 4 All done Total wall time: 0:05:15 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 0 0) to (4.07611 2.35334 111.447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43481 4.70668 5.76448 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2558.2136 -2558.2136 344919.13 -27222.752 -27222.752 1089202.9 -2558.2136 0 100 -2597.7406 -2597.7406 1574.6476 2196.1778 5462.9763 -2935.2112 -2597.7406 0 200 -2597.9155 -2597.9155 830.67388 -284.82211 2446.0713 330.77245 -2597.9155 0 300 -2597.9914 -2597.9914 509.21269 983.92243 1436.3473 -892.63167 -2597.9914 0 400 -2597.9944 -2597.9944 -6.1495198 -73.160173 451.32723 -396.61562 -2597.9944 0 500 -2597.9962 -2597.9962 -105.94303 -298.58674 -73.677464 54.435126 -2597.9962 0 600 -2601.4303 -2601.4303 -63196.418 -177372.21 -45535.408 33318.362 -2601.4303 0 700 -2605.4865 -2605.4865 -10692.083 -10689.811 -16295.102 -5091.3344 -2605.4865 0 800 -2606.8514 -2606.8514 -1266.9875 624.05833 -3988.2889 -436.7318 -2606.8514 0 900 -2607.001 -2607.001 -6912.0182 -11693.801 -3801.8806 -5240.3728 -2607.001 0 1000 -2607.2622 -2607.2622 -924.72476 -103.37843 -1921.8338 -748.96202 -2607.2622 0 1100 -2607.3733 -2607.3733 1001.1077 2763.4422 -507.8091 747.68986 -2607.3733 0 1200 -2607.4065 -2607.4065 145.38114 -524.55931 1644.8481 -684.14535 -2607.4065 0 1300 -2607.4233 -2607.4233 -1391.3742 -2724.6656 -1413.0822 -36.374862 -2607.4233 0 1400 -2607.4335 -2607.4335 245.68492 -75.538714 497.72693 314.86655 -2607.4335 0 1500 -2607.4507 -2607.4507 -438.60041 -1046.0193 -325.25702 55.475127 -2607.4507 0 1600 -2607.451 -2607.451 -7.8879424 -1.5540798 9.2025824 -31.31233 -2607.451 0 1700 -2607.4513 -2607.4513 -187.26414 -181.91447 -381.27272 1.3947774 -2607.4513 0 1800 -2607.4514 -2607.4514 8.7357136 81.518026 -10.818911 -44.491974 -2607.4514 0 1900 -2607.4514 -2607.4514 -33.48349 -18.380146 -31.556934 -50.513391 -2607.4514 0 2000 -2607.4514 -2607.4514 -12.242846 0.11512889 -13.458286 -23.385382 -2607.4514 0 2100 -2607.4514 -2607.4514 -49.323375 -24.080202 -35.723689 -88.166235 -2607.4514 0 2200 -2607.4514 -2607.4514 -5.08049 -1.0100668 -13.101395 -1.1300085 -2607.4514 0 2300 -2607.4515 -2607.4515 1.0389406 3.0865609 -10.938225 10.968486 -2607.4515 0 2400 -2607.4515 -2607.4515 -0.6196519 0.9098416 -0.34111127 -2.427686 -2607.4515 0 2480 -2607.4515 -2607.4515 0.6355346 0.97014417 0.6354068 0.30105283 -2607.4515 0 Loop time of 6.91139 on 1 procs for 2480 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 = -2558.21364962 -2607.45145375 -2607.45145375 Force two-norm initial, final = 819.557 0.00119571 Force max component initial, final = 726.768 0.000648866 Final line search alpha, max atom move = 1 0.000648866 Iterations, force evaluations = 2480 4953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1215 | 4.1215 | 4.1215 | 0.0 | 59.63 Neigh | 1.9202 | 1.9202 | 1.9202 | 0.0 | 27.78 Comm | 0.29766 | 0.29766 | 0.29766 | 0.0 | 4.31 Output | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5713 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1293 Dangerous builds = 731 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480 -2557.9232 -2557.9232 343164.2 71573.529 -123140.73 1081059.8 -2557.9232 0 2500 -2595.1022 -2595.1022 -76734.001 -51695.422 -152427.6 -26078.98 -2595.1022 0 2600 -2597.0243 -2597.0243 -7873.0354 -3442.7107 -20276.121 99.725626 -2597.0243 0 2700 -2597.1587 -2597.1587 1075.5148 1784.494 736.31711 705.73326 -2597.1587 0 2800 -2602.9513 -2602.9513 35913.058 21692.742 16842.943 69203.488 -2602.9513 0 2900 -2605.2148 -2605.2148 1668.8136 1117.4827 2357.9385 1531.0196 -2605.2148 0 3000 -2607.2652 -2607.2652 -3184.8834 -2552.0337 -2849.8248 -4152.7916 -2607.2652 0 3100 -2607.6229 -2607.6229 853.23262 877.7048 -25.358212 1707.3513 -2607.6229 0 3200 -2607.9677 -2607.9677 3002.1251 -343.36235 7212.3086 2137.4292 -2607.9677 0 3300 -2608.0291 -2608.0291 386.40171 227.68019 393.02228 538.50267 -2608.0291 0 3400 -2608.0359 -2608.0359 -69.857069 -46.337483 -60.580186 -102.65354 -2608.0359 0 3500 -2608.0378 -2608.0378 137.30985 107.60184 476.09213 -171.76442 -2608.0378 0 3600 -2608.0389 -2608.0389 -244.8296 -270.21843 -116.65668 -347.61369 -2608.0389 0 3700 -2608.0397 -2608.0397 -65.139046 254.12173 -393.31533 -56.223535 -2608.0397 0 3800 -2608.04 -2608.04 77.084823 63.385845 340.25109 -172.38247 -2608.04 0 3900 -2608.0402 -2608.0402 5.3506618 20.439877 -9.8984511 5.5105595 -2608.0402 0 4000 -2608.0404 -2608.0404 -31.214688 -30.305073 -44.486814 -18.852177 -2608.0404 0 4100 -2608.0404 -2608.0404 -8.993549 9.2915532 -22.18481 -14.08739 -2608.0404 0 4200 -2608.0404 -2608.0404 0.19410691 2.6746775 -0.65681904 -1.4355378 -2608.0404 0 4300 -2608.0404 -2608.0404 2.5796824 -12.655012 22.174333 -1.7802736 -2608.0404 0 4400 -2608.0404 -2608.0404 7.0233812 6.904167 0.62762043 13.538356 -2608.0404 0 4417 -2608.0404 -2608.0404 -0.78774822 -1.0517601 -0.40124838 -0.91023615 -2608.0404 0 Loop time of 5.79567 on 1 procs for 1937 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 = -2557.92315188 -2608.04043678 -2608.04043678 Force two-norm initial, final = 817.496 0.00163687 Force max component initial, final = 721.434 0.000700223 Final line search alpha, max atom move = 1 0.000700223 Iterations, force evaluations = 1937 3869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6303 | 3.6303 | 3.6303 | 0.0 | 62.64 Neigh | 1.4131 | 1.4131 | 1.4131 | 0.0 | 24.38 Comm | 0.24026 | 0.24026 | 0.24026 | 0.0 | 4.15 Output | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5114 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 899 Dangerous builds = 504 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4417 -2602.0491 -2602.0491 45616.93 -53137.288 71913.973 118074.1 -2602.0491 0 4500 -2603.4357 -2603.4357 3538.0016 6083.6192 1835.2657 2695.1199 -2603.4357 0 4600 -2603.4485 -2603.4485 -143.29241 -329.5342 -165.88148 65.538439 -2603.4485 0 4700 -2603.4488 -2603.4488 -29.123082 -62.748113 32.024269 -56.645402 -2603.4488 0 4800 -2603.4488 -2603.4488 -48.084671 -40.421847 28.073238 -131.9054 -2603.4488 0 4900 -2603.4488 -2603.4488 0.20363229 0.23309849 -0.11032233 0.4881207 -2603.4488 0 5000 -2603.4488 -2603.4488 0.10145225 -0.11078204 0.030870129 0.38426867 -2603.4488 0 5100 -2603.4488 -2603.4488 0.06608523 0.28689038 0.20440947 -0.29304416 -2603.4488 0 5200 -2603.4488 -2603.4488 -0.010585972 -0.020741295 -0.014237902 0.0032212803 -2603.4488 0 5300 -2603.4488 -2603.4488 -0.0010618412 0.002933137 0.00045494185 -0.0065736025 -2603.4488 0 5400 -2603.4488 -2603.4488 -0.00012556736 -5.0984122e-05 -0.00013148505 -0.00019423291 -2603.4488 0 5475 -2603.4488 -2603.4488 2.1574859e-06 2.1892855e-06 8.7208489e-07 3.4110872e-06 -2603.4488 0 Loop time of 2.67211 on 1 procs for 1058 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 = -2602.0490858 -2603.44877494 -2603.44877494 Force two-norm initial, final = 102.912 1.28372e-08 Force max component initial, final = 78.7858 2.93592e-09 Final line search alpha, max atom move = 1 2.93592e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9589 | 1.9589 | 1.9589 | 0.0 | 73.31 Neigh | 0.30884 | 0.30884 | 0.30884 | 0.0 | 11.56 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 4.28 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.05 Other | | 0.2881 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 199 Dangerous builds = 107 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5475 -2603.4469 -2603.4469 16.742219 -11.860897 17.877453 44.210101 -2603.4469 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 5475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5475 -2603.4469 -2603.4469 16.742219 -11.860897 17.877453 44.210101 -2603.4469 0 5500 -2603.4469 -2603.4469 -0.099222813 6.9750719 -4.633641 -2.6390993 -2603.4469 0 5600 -2603.4469 -2603.4469 -0.114773 -0.47968922 0.025533246 0.10983698 -2603.4469 0 5700 -2603.4469 -2603.4469 -0.00056841469 0.0060353521 0.00096973081 -0.0087103269 -2603.4469 0 5714 -2603.4469 -2603.4469 0.00047273248 -0.0026326341 0.0023053399 0.0017454916 -2603.4469 0 Loop time of 0.797518 on 1 procs for 239 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 = -2603.44691291 -2603.44691319 -2603.44691319 Force two-norm initial, final = 0.0346655 2.79879e-06 Force max component initial, final = 0.0295346 1.75873e-06 Final line search alpha, max atom move = 1 1.75873e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72094 | 0.72094 | 0.72094 | 0.0 | 90.40 Neigh | 0.0055239 | 0.0055239 | 0.0055239 | 0.0 | 0.69 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 1.87 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.04 Other | | 0.05571 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5714 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5714 -2603.4466 -2603.4466 4.7148632 -3.6731905 5.4901814 12.327599 -2603.4466 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 5714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5714 -2603.4466 -2603.4466 4.7148632 -3.6731905 5.4901814 12.327599 -2603.4466 0 5800 -2603.4466 -2603.4466 0.020510153 0.058159894 -0.0086352819 0.012005847 -2603.4466 0 5810 -2603.4466 -2603.4466 0.0012466782 0.00011016567 0.0016384745 0.0019913944 -2603.4466 0 Loop time of 0.298391 on 1 procs for 96 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 = -2603.44660267 -2603.44660269 -2603.44660269 Force two-norm initial, final = 0.0100051 1.24202e-05 Force max component initial, final = 0.00823546 2.54286e-06 Final line search alpha, max atom move = 1 2.54286e-06 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25982 | 0.25982 | 0.25982 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021318 | 0.021318 | 0.021318 | 0.0 | 7.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.04 Other | | 0.0171 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5810 -2603.4478 -2603.4478 -7.3121186 4.5175614 -6.8977863 -19.556131 -2603.4478 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 5810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5810 -2603.4478 -2603.4478 -7.3121186 4.5175614 -6.8977863 -19.556131 -2603.4478 0 5853 -2603.4478 -2603.4478 0.78155188 0.40694656 1.9421141 -0.004405003 -2603.4478 0 Loop time of 0.131521 on 1 procs for 43 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 = -2603.44784358 -2603.44784363 -2603.44784363 Force two-norm initial, final = 0.0147291 0.00134013 Force max component initial, final = 0.0130645 0.00129743 Final line search alpha, max atom move = 1 0.00129743 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11942 | 0.11942 | 0.11942 | 0.0 | 90.80 Neigh | 0.0029612 | 0.0029612 | 0.0029612 | 0.0 | 2.25 Comm | 0.0024948 | 0.0024948 | 0.0024948 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.04 Other | | 0.006588 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5853 -2603.447 -2603.447 5.9419691 -2.8755102 6.9405746 13.760843 -2603.447 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 5853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5853 -2603.447 -2603.447 5.9419691 -2.8755102 6.9405746 13.760843 -2603.447 0 5900 -2603.447 -2603.447 -0.015594761 -0.085832879 -0.0032398623 0.042288459 -2603.447 0 6000 -2603.447 -2603.447 -0.00054258189 -0.00078232934 0.00049908036 -0.0013444967 -2603.447 0 6083 -2603.447 -2603.447 1.2761283e-05 9.5814502e-05 -5.9931429e-05 2.4007776e-06 -2603.447 0 Loop time of 0.708447 on 1 procs for 230 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 = -2603.44702921 -2603.44702923 -2603.44702923 Force two-norm initial, final = 0.0108626 7.60662e-08 Force max component initial, final = 0.00919294 6.4009e-08 Final line search alpha, max atom move = 1 6.4009e-08 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59215 | 0.59215 | 0.59215 | 0.0 | 83.58 Neigh | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.27 Comm | 0.045125 | 0.045125 | 0.045125 | 0.0 | 6.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.04 Other | | 0.06895 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6083 -2603.4466 -2603.4466 2.153391 -1.2352507 1.9013918 5.7940318 -2603.4466 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 6083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6083 -2603.4466 -2603.4466 2.153391 -1.2352507 1.9013918 5.7940318 -2603.4466 0 6100 -2603.4466 -2603.4466 -0.044728231 -0.079278534 -0.018878759 -0.036027401 -2603.4466 0 6114 -2603.4466 -2603.4466 -0.32572973 -0.5721048 -0.75696353 0.35187913 -2603.4466 0 Loop time of 0.0790901 on 1 procs for 31 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 = -2603.44660269 -2603.44660269 -2603.44660269 Force two-norm initial, final = 0.00428779 0.000683447 Force max component initial, final = 0.00387071 0.00050569 Final line search alpha, max atom move = 1 0.00050569 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056238 | 0.056238 | 0.056238 | 0.0 | 71.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 2.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.02105 | | | 26.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6114 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6114 -2603.4466 -2603.4466 -1.179369 0.23956027 -1.9523486 -1.8253187 -2603.4466 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 6114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6114 -2603.4466 -2603.4466 -1.179369 0.23956027 -1.9523486 -1.8253187 -2603.4466 0 6200 -2603.4466 -2603.4466 0.00080895818 -0.0055426948 0.005326581 0.0026429883 -2603.4466 0 6300 -2603.4466 -2603.4466 1.332923e-05 -3.3709876e-05 6.2380844e-05 1.1316723e-05 -2603.4466 0 6379 -2603.4466 -2603.4466 -5.0217209e-08 1.998105e-08 -3.0199161e-08 -1.4043351e-07 -2603.4466 0 Loop time of 0.814721 on 1 procs for 265 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 = -2603.44656402 -2603.44656402 -2603.44656402 Force two-norm initial, final = 0.00198775 1.35684e-10 Force max component initial, final = 0.00130427 9.38167e-11 Final line search alpha, max atom move = 1 9.38167e-11 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71478 | 0.71478 | 0.71478 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039462 | 0.039462 | 0.039462 | 0.0 | 4.84 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.04 Other | | 0.06009 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6379 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6379 -2603.4469 -2603.4469 -3.8604131 2.8586499 -4.2920659 -10.147823 -2603.4469 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 6379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6379 -2603.4469 -2603.4469 -3.8604131 2.8586499 -4.2920659 -10.147823 -2603.4469 0 6400 -2603.4469 -2603.4469 0.36496076 -0.19061357 0.38287709 0.90261876 -2603.4469 0 6500 -2603.4469 -2603.4469 0.015590652 0.031391136 -0.01033666 0.02571748 -2603.4469 0 6600 -2603.4469 -2603.4469 0.047576564 0.081874013 0.029312166 0.031543514 -2603.4469 0 6700 -2603.4469 -2603.4469 0.00056628823 0.001105229 -0.0001157227 0.00070935841 -2603.4469 0 6800 -2603.4469 -2603.4469 2.8040364e-07 7.6712217e-07 7.5379039e-07 -6.7970164e-07 -2603.4469 0 6878 -2603.4469 -2603.4469 -1.0276894e-07 -6.1454814e-08 -1.4731533e-07 -9.953667e-08 -2603.4469 0 Loop time of 1.55323 on 1 procs for 499 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 = -2603.44691318 -2603.44691319 -2603.44691319 Force two-norm initial, final = 0.00808067 1.73771e-10 Force max component initial, final = 0.00677926 9.84141e-11 Final line search alpha, max atom move = 1 9.84141e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2654 | 1.2654 | 1.2654 | 0.0 | 81.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053879 | 0.053879 | 0.053879 | 0.0 | 3.47 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.04 Other | | 0.2332 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6878 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6878 -2603.4467 -2603.4467 2.3061524 -1.6852911 2.5332596 6.0704888 -2603.4467 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 6878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6878 -2603.4467 -2603.4467 2.3061524 -1.6852911 2.5332596 6.0704888 -2603.4467 0 6900 -2603.4467 -2603.4467 0.28899097 0.44270982 0.28284313 0.14141998 -2603.4467 0 7000 -2603.4467 -2603.4467 0.0028503195 0.0036997363 0.0054225214 -0.00057129927 -2603.4467 0 7100 -2603.4467 -2603.4467 0.0011802797 3.5314219e-05 0.0023408593 0.0011646657 -2603.4467 0 7200 -2603.4467 -2603.4467 1.5353783e-05 1.4694564e-05 -1.6987038e-05 4.8353824e-05 -2603.4467 0 7300 -2603.4467 -2603.4467 5.6827541e-07 -1.4689587e-06 4.5625329e-07 2.7175317e-06 -2603.4467 0 7336 -2603.4467 -2603.4467 5.7366794e-08 1.5298723e-08 1.4833502e-07 8.4666445e-09 -2603.4467 0 Loop time of 1.37858 on 1 procs for 458 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 = -2603.44669012 -2603.44669013 -2603.44669013 Force two-norm initial, final = 0.00481109 1.30931e-10 Force max component initial, final = 0.00405539 9.90953e-11 Final line search alpha, max atom move = 1 9.90953e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055929 | 0.055929 | 0.055929 | 0.0 | 4.06 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.04 Other | | 0.1746 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7336 -2603.4466 -2603.4466 1.5544423 -1.1734936 1.7590295 4.077791 -2603.4466 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 7336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7336 -2603.4466 -2603.4466 1.5544423 -1.1734936 1.7590295 4.077791 -2603.4466 0 7400 -2603.4466 -2603.4466 -0.015607059 -0.010366704 -0.022299023 -0.01415545 -2603.4466 0 7500 -2603.4466 -2603.4466 -1.5427958e-06 5.6269907e-06 -7.7086987e-06 -2.5466794e-06 -2603.4466 0 7508 -2603.4466 -2603.4466 -3.5693617e-05 -4.9614487e-05 -2.0951959e-05 -3.6514405e-05 -2603.4466 0 Loop time of 0.57566 on 1 procs for 172 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 = -2603.44656401 -2603.44656402 -2603.44656402 Force two-norm initial, final = 0.0032703 4.54916e-08 Force max component initial, final = 0.00272417 3.3145e-08 Final line search alpha, max atom move = 1 3.3145e-08 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53349 | 0.53349 | 0.53349 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010426 | 0.010426 | 0.010426 | 0.0 | 1.81 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.04 Other | | 0.03147 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7508 -2603.4465 -2603.4465 0.80266872 -0.66176776 0.98478834 2.0849856 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 7508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7508 -2603.4465 -2603.4465 0.80266872 -0.66176776 0.98478834 2.0849856 -2603.4465 0 7600 -2603.4465 -2603.4465 -0.0010843479 -0.0018856608 0.0037990727 -0.0051664554 -2603.4465 0 7700 -2603.4465 -2603.4465 1.0512294e-07 5.054058e-06 5.0335045e-07 -5.2420396e-06 -2603.4465 0 7797 -2603.4465 -2603.4465 7.3146641e-08 5.253399e-08 9.8274749e-08 6.8631185e-08 -2603.4465 0 Loop time of 0.658164 on 1 procs for 289 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 = -2603.44653487 -2603.44653487 -2603.44653487 Force two-norm initial, final = 0.00173277 1.08002e-10 Force max component initial, final = 0.00139288 6.56525e-11 Final line search alpha, max atom move = 1 6.56525e-11 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58513 | 0.58513 | 0.58513 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016732 | 0.016732 | 0.016732 | 0.0 | 2.54 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.06 Other | | 0.05587 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7797 -2603.4466 -2603.4466 0.050952043 -0.14995912 0.21059743 0.092217813 -2603.4466 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 7797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7797 -2603.4466 -2603.4466 0.050952043 -0.14995912 0.21059743 0.092217813 -2603.4466 0 7800 -2603.4466 -2603.4466 -0.043674654 -0.23561999 -0.42351522 0.52811125 -2603.4466 0 7810 -2603.4466 -2603.4466 -0.016063298 -0.014413623 -0.01507546 -0.018700812 -2603.4466 0 Loop time of 0.047663 on 1 procs for 13 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 = -2603.44660269 -2603.44660269 -2603.44660269 Force two-norm initial, final = 0.000264681 1.93805e-05 Force max component initial, final = 0.00014069 1.24931e-05 Final line search alpha, max atom move = 1 1.24931e-05 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044164 | 0.044164 | 0.044164 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 1.89 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.02 Other | | 0.002571 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7810 -2603.4466 -2603.4466 0.052430133 -0.003403048 -0.023598124 0.18429157 -2603.4466 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 7810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7810 -2603.4466 -2603.4466 0.052430133 -0.003403048 -0.023598124 0.18429157 -2603.4466 0 7847 -2603.4466 -2603.4466 0.008564811 -0.0029654966 0.019882232 0.0087776976 -2603.4466 0 Loop time of 0.117252 on 1 procs for 37 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 = -2603.44655666 -2603.44655666 -2603.44655666 Force two-norm initial, final = 0.000130674 1.47325e-05 Force max component initial, final = 0.000123116 1.32823e-05 Final line search alpha, max atom move = 1 1.32823e-05 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10929 | 0.10929 | 0.10929 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020697 | 0.0020697 | 0.0020697 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Other | | 0.005854 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7847 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7847 -2603.4465 -2603.4465 -0.11087972 0.13598257 -0.18219123 -0.2864305 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 7847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7847 -2603.4465 -2603.4465 -0.11087972 0.13598257 -0.18219123 -0.2864305 -2603.4465 0 7900 -2603.4465 -2603.4465 -8.1302872e-05 -0.0003326608 -2.0569014e-05 0.00010932119 -2603.4465 0 8000 -2603.4465 -2603.4465 -1.4830687e-08 1.8358004e-07 2.987531e-07 -5.268252e-07 -2603.4465 0 8027 -2603.4465 -2603.4465 -1.0351656e-07 -2.9342345e-08 -1.4088165e-08 -2.6711917e-07 -2603.4465 0 Loop time of 0.623798 on 1 procs for 180 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 = -2603.44653487 -2603.44653487 -2603.44653487 Force two-norm initial, final = 0.000288322 2.89905e-10 Force max component initial, final = 0.00019135 1.78449e-10 Final line search alpha, max atom move = 1 1.78449e-10 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50254 | 0.50254 | 0.50254 | 0.0 | 80.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044044 | 0.044044 | 0.044044 | 0.0 | 7.06 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.04 Other | | 0.07691 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8027 -2603.4465 -2603.4465 -0.30738059 0.26688602 -0.39562344 -0.79340433 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 8027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8027 -2603.4465 -2603.4465 -0.30738059 0.26688602 -0.39562344 -0.79340433 -2603.4465 0 8100 -2603.4465 -2603.4465 0.00035285351 0.00060147231 0.00024686346 0.00021022476 -2603.4465 0 8106 -2603.4465 -2603.4465 0.00048611641 -0.0044368836 0.00050319141 0.0053920414 -2603.4465 0 Loop time of 0.236647 on 1 procs for 79 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 = -2603.44653732 -2603.44653732 -2603.44653732 Force two-norm initial, final = 0.000675118 4.71883e-06 Force max component initial, final = 0.000530034 3.60216e-06 Final line search alpha, max atom move = 1 3.60216e-06 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19136 | 0.19136 | 0.19136 | 0.0 | 80.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 6.45 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.04 Other | | 0.02989 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8106 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8106 -2603.4465 -2603.4465 0.17766922 -0.15387292 0.22250992 0.46437068 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 8106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8106 -2603.4465 -2603.4465 0.17766922 -0.15387292 0.22250992 0.46437068 -2603.4465 0 8200 -2603.4465 -2603.4465 -5.7161094e-05 -4.7963587e-05 -6.4484498e-05 -5.9035196e-05 -2603.4465 0 8300 -2603.4465 -2603.4465 3.4170038e-08 -5.4718949e-08 4.298142e-08 1.1424764e-07 -2603.4465 0 8314 -2603.4465 -2603.4465 -1.7631083e-07 -1.8484693e-07 -1.2648535e-07 -2.1760022e-07 -2603.4465 0 Loop time of 0.465263 on 1 procs for 208 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 = -2603.44653307 -2603.44653307 -2603.44653307 Force two-norm initial, final = 0.000389108 2.62622e-10 Force max component initial, final = 0.000310223 1.45368e-10 Final line search alpha, max atom move = 1 1.45368e-10 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39029 | 0.39029 | 0.39029 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 2.44 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.05 Other | | 0.06334 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8314 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8314 -2603.4465 -2603.4465 0.13019888 -0.11745136 0.17361873 0.33442927 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 8314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8314 -2603.4465 -2603.4465 0.13019888 -0.11745136 0.17361873 0.33442927 -2603.4465 0 8400 -2603.4465 -2603.4465 -0.00011104218 -9.4767711e-05 -7.9007092e-05 -0.00015935175 -2603.4465 0 8445 -2603.4465 -2603.4465 6.9647878e-06 1.186127e-05 1.6517295e-06 7.3813641e-06 -2603.4465 0 Loop time of 0.201033 on 1 procs for 131 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.44653487 -2603.44653487 -2603.44653487 Force two-norm initial, final = 0.000289939 1.09538e-08 Force max component initial, final = 0.000223416 7.92393e-09 Final line search alpha, max atom move = 1 7.92393e-09 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17163 | 0.17163 | 0.17163 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074198 | 0.0074198 | 0.0074198 | 0.0 | 3.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.07 Other | | 0.02181 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8445 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8445 -2603.4465 -2603.4465 -0.059219393 0.054739256 -0.080759103 -0.15163833 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 8445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8445 -2603.4465 -2603.4465 -0.059219393 0.054739256 -0.080759103 -0.15163833 -2603.4465 0 8500 -2603.4465 -2603.4465 0.00019951598 -0.00086230847 -0.00048648831 0.0019473447 -2603.4465 0 8549 -2603.4465 -2603.4465 -3.7742429e-06 -1.3657482e-05 1.017101e-06 1.3176528e-06 -2603.4465 0 Loop time of 0.162763 on 1 procs for 104 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.44653321 -2603.44653321 -2603.44653321 Force two-norm initial, final = 0.000133101 9.23755e-09 Force max component initial, final = 0.000101302 9.12389e-09 Final line search alpha, max atom move = 1 9.12389e-09 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13861 | 0.13861 | 0.13861 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059805 | 0.0059805 | 0.0059805 | 0.0 | 3.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.07 Other | | 0.01802 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8549 -2603.4465 -2603.4465 -0.070976138 0.0627099 -0.092856653 -0.18278166 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 8549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8549 -2603.4465 -2603.4465 -0.070976138 0.0627099 -0.092856653 -0.18278166 -2603.4465 0 8600 -2603.4465 -2603.4465 0.00011607254 -0.00037763287 -0.00062097924 0.0013468297 -2603.4465 0 8691 -2603.4465 -2603.4465 5.5196333e-07 1.5484802e-07 3.6780278e-07 1.1332392e-06 -2603.4465 0 Loop time of 0.21811 on 1 procs for 142 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.44653307 -2603.44653307 -2603.44653307 Force two-norm initial, final = 0.00015686 8.81707e-10 Force max component initial, final = 0.000122107 7.57061e-10 Final line search alpha, max atom move = 1 7.57061e-10 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18612 | 0.18612 | 0.18612 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008019 | 0.008019 | 0.008019 | 0.0 | 3.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.09 Other | | 0.02374 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8691 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8691 -2603.4465 -2603.4465 -0.082717778 0.070719893 -0.10495421 -0.21391902 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 8691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8691 -2603.4465 -2603.4465 -0.082717778 0.070719893 -0.10495421 -0.21391902 -2603.4465 0 8700 -2603.4465 -2603.4465 0.071085763 0.078803017 0.058795695 0.075658576 -2603.4465 0 8800 -2603.4465 -2603.4465 6.6997287e-06 0.00015053337 0.00013109405 -0.00026152823 -2603.4465 0 8900 -2603.4465 -2603.4465 -1.6930163e-08 -1.8877867e-08 -6.1023034e-09 -2.581032e-08 -2603.4465 0 8953 -2603.4465 -2603.4465 -1.2947285e-08 -1.8036552e-08 -3.3989103e-08 1.3183798e-08 -2603.4465 0 Loop time of 0.593492 on 1 procs for 262 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 = -2603.44653444 -2603.44653444 -2603.44653444 Force two-norm initial, final = 0.000180714 4.33496e-11 Force max component initial, final = 0.000142909 2.27064e-11 Final line search alpha, max atom move = 1 2.27064e-11 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50302 | 0.50302 | 0.50302 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025096 | 0.025096 | 0.025096 | 0.0 | 4.23 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.05 Other | | 0.06499 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8953 -2603.4465 -2603.4465 0.042827457 -0.036359454 0.053989448 0.11085238 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 8953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8953 -2603.4465 -2603.4465 0.042827457 -0.036359454 0.053989448 0.11085238 -2603.4465 0 9000 -2603.4465 -2603.4465 1.2155731e-05 4.5458495e-05 -9.8246347e-06 8.3333448e-07 -2603.4465 0 9100 -2603.4465 -2603.4465 -2.8232771e-07 -1.2575484e-06 -9.1661043e-07 1.3271757e-06 -2603.4465 0 9118 -2603.4465 -2603.4465 -1.316223e-07 -1.3171432e-07 -2.0964514e-07 -5.3507447e-08 -2603.4465 0 Loop time of 0.248076 on 1 procs for 165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.44653356 -2603.44653356 -2603.44653356 Force two-norm initial, final = 9.33438e-05 1.85788e-10 Force max component initial, final = 7.4055e-05 1.40054e-10 Final line search alpha, max atom move = 1 1.40054e-10 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21201 | 0.21201 | 0.21201 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091038 | 0.0091038 | 0.0091038 | 0.0 | 3.67 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.07 Other | | 0.02672 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9118 -2603.4465 -2603.4465 0.039890845 -0.034360515 0.050965038 0.10306801 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9118 -2603.4465 -2603.4465 0.039890845 -0.034360515 0.050965038 0.10306801 -2603.4465 0 9153 -2603.4465 -2603.4465 -0.00042853203 0.0069442612 -0.0088981324 0.00066827513 -2603.4465 0 Loop time of 0.058527 on 1 procs for 35 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 = -2603.44653307 -2603.44653307 -2603.44653307 Force two-norm initial, final = 8.73726e-05 7.59362e-06 Force max component initial, final = 6.88547e-05 5.9444e-06 Final line search alpha, max atom move = 1 5.9444e-06 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049783 | 0.049783 | 0.049783 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.006543 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9153 -2603.4465 -2603.4465 0.036525948 -0.025417073 0.039042881 0.095952036 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9153 -2603.4465 -2603.4465 0.036525948 -0.025417073 0.039042881 0.095952036 -2603.4465 0 9159 -2603.4465 -2603.4465 -0.0021867904 -0.022441338 -0.0070293063 0.022910273 -2603.4465 0 Loop time of 0.012238 on 1 procs for 6 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 = -2603.44653295 -2603.44653295 -2603.44653295 Force two-norm initial, final = 7.84778e-05 2.25262e-05 Force max component initial, final = 6.41008e-05 1.53052e-05 Final line search alpha, max atom move = 1 1.53052e-05 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010277 | 0.010277 | 0.010277 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 4.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.10 Other | | 0.001428 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159 -2603.4465 -2603.4465 0.031831192 -0.05280363 0.037887478 0.11040973 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159 -2603.4465 -2603.4465 0.031831192 -0.05280363 0.037887478 0.11040973 -2603.4465 0 9200 -2603.4465 -2603.4465 3.9887894e-05 0.00028561016 -0.00030072746 0.00013478098 -2603.4465 0 9293 -2603.4465 -2603.4465 2.2782426e-08 8.9771634e-09 -3.0904394e-08 9.0274507e-08 -2603.4465 0 Loop time of 0.378229 on 1 procs for 134 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 = -2603.44653321 -2603.44653321 -2603.44653321 Force two-norm initial, final = 9.13223e-05 2.52177e-10 Force max component initial, final = 7.37593e-05 6.0308e-11 Final line search alpha, max atom move = 1 6.0308e-11 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32108 | 0.32108 | 0.32108 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019955 | 0.019955 | 0.019955 | 0.0 | 5.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.04 Other | | 0.03701 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9293 -2603.4465 -2603.4465 -0.016641892 0.014931265 -0.022080378 -0.042776564 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9293 -2603.4465 -2603.4465 -0.016641892 0.014931265 -0.022080378 -0.042776564 -2603.4465 0 9300 -2603.4465 -2603.4465 8.1861338e-05 0.0015610092 0.00099820556 -0.0023136307 -2603.4465 0 9400 -2603.4465 -2603.4465 1.0685538e-05 1.1621009e-05 1.204561e-05 8.3899949e-06 -2603.4465 0 9490 -2603.4465 -2603.4465 2.7672441e-07 3.2380399e-07 -2.6681266e-07 7.7318191e-07 -2603.4465 0 Loop time of 0.571608 on 1 procs for 197 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 = -2603.44653303 -2603.44653303 -2603.44653303 Force two-norm initial, final = 3.69851e-05 5.97319e-10 Force max component initial, final = 2.85769e-05 5.16525e-10 Final line search alpha, max atom move = 1 5.16525e-10 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49426 | 0.49426 | 0.49426 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 3.84 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.04 Other | | 0.05509 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9490 -2603.4465 -2603.4465 -0.017375763 0.015431341 -0.022836671 -0.04472196 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9490 -2603.4465 -2603.4465 -0.017375763 0.015431341 -0.022836671 -0.04472196 -2603.4465 0 9500 -2603.4465 -2603.4465 -0.00064664396 -0.00092332915 -0.00030956261 -0.00070704011 -2603.4465 0 9600 -2603.4465 -2603.4465 1.0129406e-07 -6.1473708e-08 1.7452005e-07 1.9083582e-07 -2603.4465 0 9666 -2603.4465 -2603.4465 -8.872628e-08 -5.9944542e-08 -1.8378552e-07 -2.244878e-08 -2603.4465 0 Loop time of 0.561411 on 1 procs for 176 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 = -2603.44653295 -2603.44653295 -2603.44653295 Force two-norm initial, final = 3.84717e-05 1.39183e-10 Force max component initial, final = 2.98765e-05 1.22778e-10 Final line search alpha, max atom move = 1 1.22778e-10 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50852 | 0.50852 | 0.50852 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010178 | 0.010178 | 0.010178 | 0.0 | 1.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.04 Other | | 0.04245 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9666 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9666 -2603.4465 -2603.4465 -0.018110253 0.015930719 -0.023592644 -0.046668835 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9666 -2603.4465 -2603.4465 -0.018110253 0.015930719 -0.023592644 -0.046668835 -2603.4465 0 9700 -2603.4465 -2603.4465 -9.4190919e-05 -0.00062429424 -0.0014358813 0.0017776028 -2603.4465 0 9800 -2603.4465 -2603.4465 -6.6324167e-07 3.1750861e-07 -1.3980974e-06 -9.0913616e-07 -2603.4465 0 9833 -2603.4465 -2603.4465 5.7070277e-07 1.3877806e-06 4.3484877e-07 -1.1052108e-07 -2603.4465 0 Loop time of 0.520416 on 1 procs for 167 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 = -2603.44653296 -2603.44653296 -2603.44653296 Force two-norm initial, final = 3.99602e-05 1.00171e-09 Force max component initial, final = 3.11772e-05 9.27108e-10 Final line search alpha, max atom move = 1 9.27108e-10 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44822 | 0.44822 | 0.44822 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025216 | 0.025216 | 0.025216 | 0.0 | 4.85 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.05 Other | | 0.0467 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9833 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9833 -2603.4465 -2603.4465 0.0091474213 -0.008026474 0.011891176 0.023577562 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9833 -2603.4465 -2603.4465 0.0091474213 -0.008026474 0.011891176 0.023577562 -2603.4465 0 9900 -2603.4465 -2603.4465 -0.00014840132 -0.00013544783 -0.0001817967 -0.00012795942 -2603.4465 0 9973 -2603.4465 -2603.4465 1.0548786e-07 1.8648882e-07 2.932234e-07 -1.6324863e-07 -2603.4465 0 Loop time of 0.421742 on 1 procs for 140 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 = -2603.44653294 -2603.44653294 -2603.44653294 Force two-norm initial, final = 2.01661e-05 3.27235e-10 Force max component initial, final = 1.5751e-05 1.95888e-10 Final line search alpha, max atom move = 1 1.95888e-10 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37344 | 0.37344 | 0.37344 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080485 | 0.0080485 | 0.0080485 | 0.0 | 1.91 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Other | | 0.04004 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9973 -2603.4465 -2603.4465 0.0089634251 -0.0079027344 0.01170202 0.02309099 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 9973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9973 -2603.4465 -2603.4465 0.0089634251 -0.0079027344 0.01170202 0.02309099 -2603.4465 0 10000 -2603.4465 -2603.4465 -0.00014224635 -0.0017554063 -0.00033547925 0.0016641465 -2603.4465 0 10056 -2603.4465 -2603.4465 -5.6807014e-09 -3.2843764e-07 -3.8437649e-07 6.9577203e-07 -2603.4465 0 Loop time of 0.236004 on 1 procs for 83 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 = -2603.44653295 -2603.44653295 -2603.44653295 Force two-norm initial, final = 1.97939e-05 1.05168e-09 Force max component initial, final = 1.5426e-05 4.64811e-10 Final line search alpha, max atom move = 1 4.64811e-10 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21971 | 0.21971 | 0.21971 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042887 | 0.0042887 | 0.0042887 | 0.0 | 1.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.04 Other | | 0.01189 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10056 -2603.4465 -2603.4465 -0.004458723 0.0039355143 -0.0058276182 -0.011484065 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 10056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10056 -2603.4465 -2603.4465 -0.004458723 0.0039355143 -0.0058276182 -0.011484065 -2603.4465 0 10100 -2603.4465 -2603.4465 6.7445717e-05 8.4509886e-05 6.8462504e-05 4.936476e-05 -2603.4465 0 10170 -2603.4465 -2603.4465 -1.5819358e-07 1.7372661e-07 -4.4352433e-07 -2.0478302e-07 -2603.4465 0 Loop time of 0.377872 on 1 procs for 114 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 = -2603.44653294 -2603.44653294 -2603.44653294 Force two-norm initial, final = 9.85024e-06 3.62553e-10 Force max component initial, final = 7.67194e-06 2.96297e-10 Final line search alpha, max atom move = 1 2.96297e-10 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3014 | 0.3014 | 0.3014 | 0.0 | 79.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072048 | 0.0072048 | 0.0072048 | 0.0 | 1.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.04 Other | | 0.06908 | | | 18.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10170 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10170 -2603.4465 -2603.4465 -0.0045047586 0.0039672516 -0.0058749334 -0.011606594 -2603.4465 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 10170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10170 -2603.4465 -2603.4465 -0.0045047586 0.0039672516 -0.0058749334 -0.011606594 -2603.4465 0 10200 -2603.4465 -2603.4465 -0.00016837048 -0.00036240015 4.3143658e-05 -0.00018585495 -2603.4465 0 10300 -2603.4465 -2603.4465 7.5955607e-07 1.0397145e-06 2.0384225e-06 -7.9946879e-07 -2603.4465 0 10359 -2603.4465 -2603.4465 -1.2342492e-07 -9.2989065e-08 -2.7438524e-08 -2.4984718e-07 -2603.4465 0 Loop time of 0.621065 on 1 procs for 189 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 = -2603.44653294 -2603.44653294 -2603.44653294 Force two-norm initial, final = 9.94378e-06 2.19519e-10 Force max component initial, final = 7.75379e-06 1.66911e-10 Final line search alpha, max atom move = 1 1.66911e-10 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50618 | 0.50618 | 0.50618 | 0.0 | 81.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 5.54 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.04 Other | | 0.08019 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:29 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 0 0) to (4.07611 2.35334 111.447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43481 4.70668 5.76448 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2558.2136 -2558.2136 344919.13 -27222.752 -27222.752 1089202.9 -2558.2136 0 100 -2597.7406 -2597.7406 1574.6476 2196.1778 5462.9763 -2935.2112 -2597.7406 0 200 -2597.9155 -2597.9155 830.67388 -284.82211 2446.0713 330.77245 -2597.9155 0 300 -2597.9914 -2597.9914 509.21269 983.92243 1436.3473 -892.63167 -2597.9914 0 400 -2597.9944 -2597.9944 -6.1495198 -73.160173 451.32723 -396.61562 -2597.9944 0 500 -2597.9962 -2597.9962 -105.94303 -298.58674 -73.677464 54.435126 -2597.9962 0 600 -2601.4303 -2601.4303 -63196.418 -177372.21 -45535.408 33318.362 -2601.4303 0 700 -2605.4865 -2605.4865 -10692.083 -10689.811 -16295.102 -5091.3344 -2605.4865 0 800 -2606.8514 -2606.8514 -1266.9875 624.05833 -3988.2889 -436.7318 -2606.8514 0 900 -2607.001 -2607.001 -6912.0182 -11693.801 -3801.8806 -5240.3728 -2607.001 0 1000 -2607.2622 -2607.2622 -924.72476 -103.37843 -1921.8338 -748.96202 -2607.2622 0 1100 -2607.3733 -2607.3733 1001.1077 2763.4422 -507.8091 747.68986 -2607.3733 0 1200 -2607.4065 -2607.4065 145.38114 -524.55931 1644.8481 -684.14535 -2607.4065 0 1300 -2607.4233 -2607.4233 -1391.3742 -2724.6656 -1413.0822 -36.374862 -2607.4233 0 1400 -2607.4335 -2607.4335 245.68492 -75.538714 497.72693 314.86655 -2607.4335 0 1500 -2607.4507 -2607.4507 -438.60041 -1046.0193 -325.25702 55.475127 -2607.4507 0 1600 -2607.451 -2607.451 -7.8879424 -1.5540798 9.2025824 -31.31233 -2607.451 0 1700 -2607.4513 -2607.4513 -187.26414 -181.91447 -381.27272 1.3947774 -2607.4513 0 1800 -2607.4514 -2607.4514 8.7357136 81.518026 -10.818911 -44.491974 -2607.4514 0 1900 -2607.4514 -2607.4514 -33.48349 -18.380146 -31.556934 -50.513391 -2607.4514 0 2000 -2607.4514 -2607.4514 -12.242846 0.11512889 -13.458286 -23.385382 -2607.4514 0 2100 -2607.4514 -2607.4514 -49.323375 -24.080202 -35.723689 -88.166235 -2607.4514 0 2200 -2607.4514 -2607.4514 -5.08049 -1.0100668 -13.101395 -1.1300085 -2607.4514 0 2300 -2607.4515 -2607.4515 1.0389406 3.0865609 -10.938225 10.968486 -2607.4515 0 2400 -2607.4515 -2607.4515 -0.6196519 0.9098416 -0.34111127 -2.427686 -2607.4515 0 2480 -2607.4515 -2607.4515 0.6355346 0.97014417 0.6354068 0.30105283 -2607.4515 0 Loop time of 7.82384 on 1 procs for 2480 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 = -2558.21364962 -2607.45145375 -2607.45145375 Force two-norm initial, final = 819.557 0.00119571 Force max component initial, final = 726.768 0.000648866 Final line search alpha, max atom move = 1 0.000648866 Iterations, force evaluations = 2480 4953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7174 | 4.7174 | 4.7174 | 0.0 | 60.30 Neigh | 2.1094 | 2.1094 | 2.1094 | 0.0 | 26.96 Comm | 0.34052 | 0.34052 | 0.34052 | 0.0 | 4.35 Output | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6559 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1293 Dangerous builds = 731 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480 -2557.9232 -2557.9232 343164.2 71573.529 -123140.73 1081059.8 -2557.9232 0 2500 -2595.1022 -2595.1022 -76734.001 -51695.422 -152427.6 -26078.98 -2595.1022 0 2600 -2597.0243 -2597.0243 -7873.0354 -3442.7107 -20276.121 99.725626 -2597.0243 0 2700 -2597.1587 -2597.1587 1075.5148 1784.494 736.31711 705.73326 -2597.1587 0 2800 -2602.9513 -2602.9513 35913.058 21692.742 16842.943 69203.488 -2602.9513 0 2900 -2605.2148 -2605.2148 1668.8136 1117.4827 2357.9385 1531.0196 -2605.2148 0 3000 -2607.2652 -2607.2652 -3184.8834 -2552.0337 -2849.8248 -4152.7916 -2607.2652 0 3100 -2607.6229 -2607.6229 853.23262 877.7048 -25.358212 1707.3513 -2607.6229 0 3200 -2607.9677 -2607.9677 3002.1251 -343.36235 7212.3086 2137.4292 -2607.9677 0 3300 -2608.0291 -2608.0291 386.40171 227.68019 393.02228 538.50267 -2608.0291 0 3400 -2608.0359 -2608.0359 -69.857069 -46.337483 -60.580186 -102.65354 -2608.0359 0 3500 -2608.0378 -2608.0378 137.30985 107.60184 476.09213 -171.76442 -2608.0378 0 3600 -2608.0389 -2608.0389 -244.8296 -270.21843 -116.65668 -347.61369 -2608.0389 0 3700 -2608.0397 -2608.0397 -65.139046 254.12173 -393.31533 -56.223535 -2608.0397 0 3800 -2608.04 -2608.04 77.084823 63.385845 340.25109 -172.38247 -2608.04 0 3900 -2608.0402 -2608.0402 5.3506618 20.439877 -9.8984511 5.5105595 -2608.0402 0 4000 -2608.0404 -2608.0404 -31.214688 -30.305073 -44.486814 -18.852177 -2608.0404 0 4100 -2608.0404 -2608.0404 -8.993549 9.2915532 -22.18481 -14.08739 -2608.0404 0 4200 -2608.0404 -2608.0404 0.19410691 2.6746775 -0.65681904 -1.4355378 -2608.0404 0 4300 -2608.0404 -2608.0404 2.5796824 -12.655012 22.174333 -1.7802736 -2608.0404 0 4400 -2608.0404 -2608.0404 7.0233812 6.904167 0.62762043 13.538356 -2608.0404 0 4417 -2608.0404 -2608.0404 -0.78774822 -1.0517601 -0.40124838 -0.91023615 -2608.0404 0 Loop time of 6.04761 on 1 procs for 1937 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 = -2557.92315188 -2608.04043678 -2608.04043678 Force two-norm initial, final = 817.496 0.00163687 Force max component initial, final = 721.434 0.000700223 Final line search alpha, max atom move = 1 0.000700223 Iterations, force evaluations = 1937 3869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7945 | 3.7945 | 3.7945 | 0.0 | 62.74 Neigh | 1.4359 | 1.4359 | 1.4359 | 0.0 | 23.74 Comm | 0.2592 | 0.2592 | 0.2592 | 0.0 | 4.29 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5575 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 899 Dangerous builds = 504 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4417 -2608.0981 -2608.0981 540.54145 730.29785 732.27633 159.05016 -2608.0981 0 4500 -2608.0981 -2608.0981 -3.2384439 -5.3414677 -3.954597 -0.41926688 -2608.0981 0 4600 -2608.0981 -2608.0981 0.036905833 0.19448473 0.5537379 -0.63750513 -2608.0981 0 4700 -2608.0981 -2608.0981 0.054453499 -0.0054380794 0.12829834 0.04050024 -2608.0981 0 4800 -2608.0981 -2608.0981 -0.00059648146 0.0011585548 0.0016796271 -0.0046276263 -2608.0981 0 4900 -2608.0981 -2608.0981 -4.4777418e-08 5.3815192e-08 2.0590854e-07 -3.9405599e-07 -2608.0981 0 4980 -2608.0981 -2608.0981 -5.5097922e-08 -5.1354555e-08 1.3309121e-08 -1.2724833e-07 -2608.0981 0 Loop time of 1.78481 on 1 procs for 563 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 = -2608.09807188 -2608.09807706 -2608.09807706 Force two-norm initial, final = 0.698281 1.59586e-10 Force max component initial, final = 0.488617 8.4909e-11 Final line search alpha, max atom move = 1 8.4909e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4699 | 1.4699 | 1.4699 | 0.0 | 82.36 Neigh | 0.045908 | 0.045908 | 0.045908 | 0.0 | 2.57 Comm | 0.06553 | 0.06553 | 0.06553 | 0.0 | 3.67 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.04 Other | | 0.2027 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4980 -2602.0783 -2602.0783 45216.229 -53616.99 71449.291 117816.39 -2602.0783 0 5000 -2603.3362 -2603.3362 -1681.1685 -5191.5498 13837.694 -13689.65 -2603.3362 0 5100 -2603.4743 -2603.4743 -744.61544 954.83221 -2014.0181 -1174.6605 -2603.4743 0 5200 -2603.4766 -2603.4766 12.577914 -5.2574541 34.763256 8.2279407 -2603.4766 0 5300 -2603.4766 -2603.4766 -0.069199761 -0.15232155 -0.36756916 0.31229143 -2603.4766 0 5327 -2603.4766 -2603.4766 0.068978108 -0.17239445 0.17359433 0.20573444 -2603.4766 0 Loop time of 1.55946 on 1 procs for 347 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 = -2602.07827257 -2603.476646 -2603.476646 Force two-norm initial, final = 102.747 0.000215908 Force max component initial, final = 78.6152 0.000137244 Final line search alpha, max atom move = 1 0.000137244 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 67.68 Neigh | 0.33677 | 0.33677 | 0.33677 | 0.0 | 21.59 Comm | 0.043076 | 0.043076 | 0.043076 | 0.0 | 2.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.03 Other | | 0.1236 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 167 Dangerous builds = 98 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5327 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5327 -2603.4744 -2603.4744 17.871565 -12.336825 18.530331 47.421189 -2603.4744 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 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 : 5327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5327 -2603.4744 -2603.4744 17.871565 -12.336825 18.530331 47.421189 -2603.4744 0 5400 -2603.4744 -2603.4744 0.39504709 -2.0378757 2.8736423 0.34937471 -2603.4744 0 5458 -2603.4744 -2603.4744 -0.0085605422 -0.012219933 -0.018961782 0.0055000882 -2603.4744 0 Loop time of 0.448834 on 1 procs for 131 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 = -2603.47439541 -2603.47439571 -2603.47439571 Force two-norm initial, final = 0.0367872 3.91143e-05 Force max component initial, final = 0.0316801 1.26676e-05 Final line search alpha, max atom move = 1 1.26676e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.377 | 0.377 | 0.377 | 0.0 | 84.00 Neigh | 0.023336 | 0.023336 | 0.023336 | 0.0 | 5.20 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 5.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Other | | 0.02405 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5458 -2603.4737 -2603.4737 5.7703139 -3.9897856 5.953764 15.346963 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5458 -2603.4737 -2603.4737 5.7703139 -3.9897856 5.953764 15.346963 -2603.4737 0 5500 -2603.4737 -2603.4737 0.19185912 0.18308654 0.17513665 0.21735417 -2603.4737 0 5600 -2603.4737 -2603.4737 0.10778006 0.25415544 -0.021786557 0.090971311 -2603.4737 0 5700 -2603.4737 -2603.4737 0.041496239 0.098812607 0.0010013307 0.024674779 -2603.4737 0 5800 -2603.4737 -2603.4737 0.01138703 0.018164002 -0.0065015235 0.022498611 -2603.4737 0 5900 -2603.4737 -2603.4737 7.6637456e-07 4.3394727e-06 -6.6186381e-07 -1.3784852e-06 -2603.4737 0 5926 -2603.4737 -2603.4737 1.4460679e-07 -6.1032673e-08 -1.2787847e-06 1.7736377e-06 -2603.4737 0 Loop time of 1.2815 on 1 procs for 468 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 = -2603.47369623 -2603.47369627 -2603.47369627 Force two-norm initial, final = 0.0119254 3.38809e-09 Force max component initial, final = 0.0102527 1.18489e-09 Final line search alpha, max atom move = 1 1.18489e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 83.43 Neigh | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.15 Comm | 0.029335 | 0.029335 | 0.029335 | 0.0 | 2.29 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.04 Other | | 0.1804 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5926 -2603.4745 -2603.4745 -6.2446075 4.2071574 -6.4087749 -16.532205 -2603.4745 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5926 -2603.4745 -2603.4745 -6.2446075 4.2071574 -6.4087749 -16.532205 -2603.4745 0 6000 -2603.4745 -2603.4745 0.25240806 0.2636985 0.26306728 0.2304584 -2603.4745 0 6100 -2603.4745 -2603.4745 -0.03167473 -0.029592223 -0.0093876067 -0.05604436 -2603.4745 0 6200 -2603.4745 -2603.4745 -0.027274918 -0.019768621 -0.047527066 -0.014529067 -2603.4745 0 6300 -2603.4745 -2603.4745 8.0963316e-06 0.00031393392 -0.0019788021 0.0016891572 -2603.4745 0 6345 -2603.4745 -2603.4745 1.8612395e-07 1.7395065e-06 -6.936922e-07 -4.8744247e-07 -2603.4745 0 Loop time of 0.742166 on 1 procs for 419 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 = -2603.47454782 -2603.47454786 -2603.47454786 Force two-norm initial, final = 0.0127547 2.27822e-09 Force max component initial, final = 0.0110445 1.16209e-09 Final line search alpha, max atom move = 1 1.16209e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62526 | 0.62526 | 0.62526 | 0.0 | 84.25 Neigh | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.26 Comm | 0.033043 | 0.033043 | 0.033043 | 0.0 | 4.45 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.07 Other | | 0.08125 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6345 -2603.4739 -2603.4739 4.6254716 -3.1268784 4.7523839 12.250909 -2603.4739 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6345 -2603.4739 -2603.4739 4.6254716 -3.1268784 4.7523839 12.250909 -2603.4739 0 6400 -2603.4739 -2603.4739 -0.27791416 -0.56491023 -0.40975818 0.14092592 -2603.4739 0 6500 -2603.4739 -2603.4739 0.0024420352 0.025291212 -0.0097008753 -0.0082642312 -2603.4739 0 6600 -2603.4739 -2603.4739 0.00029976127 0.0012098341 0.00010358466 -0.00041413496 -2603.4739 0 6675 -2603.4739 -2603.4739 -0.00022392544 -0.00021689605 -0.00025144102 -0.00020343925 -2603.4739 0 Loop time of 0.795644 on 1 procs for 330 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 = -2603.47392817 -2603.47392819 -2603.47392819 Force two-norm initial, final = 0.00946164 2.68499e-07 Force max component initial, final = 0.00818432 1.67977e-07 Final line search alpha, max atom move = 1 1.67977e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68314 | 0.68314 | 0.68314 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 2.56 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.05 Other | | 0.09166 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6675 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6675 -2603.4737 -2603.4737 1.6193046 -1.0807991 1.6566021 4.2821107 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6675 -2603.4737 -2603.4737 1.6193046 -1.0807991 1.6566021 4.2821107 -2603.4737 0 6700 -2603.4737 -2603.4737 -0.0035624405 0.0026779985 -0.0081431874 -0.0052221326 -2603.4737 0 6800 -2603.4737 -2603.4737 0.00025565135 0.00034280484 0.00018011216 0.00024403705 -2603.4737 0 6816 -2603.4737 -2603.4737 4.4459535e-05 6.9948465e-05 4.3776532e-05 1.9653607e-05 -2603.4737 0 Loop time of 0.245546 on 1 procs for 141 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 = -2603.47369627 -2603.47369627 -2603.47369627 Force two-norm initial, final = 0.00329468 5.76141e-08 Force max component initial, final = 0.0028607 4.67296e-08 Final line search alpha, max atom move = 1 4.67296e-08 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20763 | 0.20763 | 0.20763 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092185 | 0.0092185 | 0.0092185 | 0.0 | 3.75 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.07 Other | | 0.02848 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6816 -2603.4739 -2603.4739 -1.3863522 0.96564929 -1.4384723 -3.6862336 -2603.4739 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 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 : 6816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6816 -2603.4739 -2603.4739 -1.3863522 0.96564929 -1.4384723 -3.6862336 -2603.4739 0 6900 -2603.4739 -2603.4739 -2.0719937e-05 -0.0069347812 0.0035826513 0.0032899701 -2603.4739 0 7000 -2603.4739 -2603.4739 -6.4178878e-06 -9.6493277e-06 -6.2214146e-06 -3.3829212e-06 -2603.4739 0 7052 -2603.4739 -2603.4739 -5.3675332e-07 -6.6188691e-07 -5.9066832e-07 -3.5770473e-07 -2603.4739 0 Loop time of 0.657549 on 1 procs for 236 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 = -2603.47385211 -2603.47385211 -2603.47385211 Force two-norm initial, final = 0.00288019 7.57604e-10 Force max component initial, final = 0.00246262 4.42179e-10 Final line search alpha, max atom move = 1 4.42179e-10 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5828 | 0.5828 | 0.5828 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029672 | 0.029672 | 0.029672 | 0.0 | 4.51 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.05 Other | | 0.04472 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7052 -2603.4737 -2603.4737 1.0689518 -0.73857301 1.1061966 2.8392319 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7052 -2603.4737 -2603.4737 1.0689518 -0.73857301 1.1061966 2.8392319 -2603.4737 0 7100 -2603.4737 -2603.4737 -0.010682791 -0.010268885 -0.010407642 -0.011371844 -2603.4737 0 7200 -2603.4737 -2603.4737 -4.816532e-06 -0.0001178427 0.000122235 -1.8841895e-05 -2603.4737 0 7300 -2603.4737 -2603.4737 4.2502017e-07 1.4666944e-07 2.6151245e-07 8.6687862e-07 -2603.4737 0 7334 -2603.4737 -2603.4737 1.7894983e-07 2.1810559e-07 2.2632289e-07 9.2420987e-08 -2603.4737 0 Loop time of 0.775293 on 1 procs for 282 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 = -2603.47372572 -2603.47372572 -2603.47372572 Force two-norm initial, final = 0.00221062 2.27288e-10 Force max component initial, final = 0.00189677 1.51197e-10 Final line search alpha, max atom move = 1 1.51197e-10 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63213 | 0.63213 | 0.63213 | 0.0 | 81.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052294 | 0.052294 | 0.052294 | 0.0 | 6.75 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.04 Other | | 0.09047 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7334 -2603.4737 -2603.4737 0.31746779 -0.22702518 0.33234654 0.84708202 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7334 -2603.4737 -2603.4737 0.31746779 -0.22702518 0.33234654 0.84708202 -2603.4737 0 7400 -2603.4737 -2603.4737 0.00016696891 -0.00092350066 0.0010332518 0.00039115561 -2603.4737 0 7500 -2603.4737 -2603.4737 -2.2359788e-06 -1.1573823e-06 -3.286593e-06 -2.263961e-06 -2603.4737 0 7599 -2603.4737 -2603.4737 3.2271217e-08 3.3255692e-08 1.521405e-08 4.8343909e-08 -2603.4737 0 Loop time of 0.505806 on 1 procs for 265 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 = -2603.47369627 -2603.47369627 -2603.47369627 Force two-norm initial, final = 0.000670985 5.31327e-11 Force max component initial, final = 0.0005659 3.22965e-11 Final line search alpha, max atom move = 1 3.22965e-11 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42299 | 0.42299 | 0.42299 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 5.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.06 Other | | 0.05618 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7599 -2603.4738 -2603.4738 -0.43401646 0.28451342 -0.44149507 -1.1450677 -2603.4738 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7599 -2603.4738 -2603.4738 -0.43401646 0.28451342 -0.44149507 -1.1450677 -2603.4738 0 7600 -2603.4738 -2603.4738 0.24742949 0.41341135 0.18620088 0.14267625 -2603.4738 0 7700 -2603.4738 -2603.4738 0.00043166823 0.00027892456 0.00066195918 0.00035412096 -2603.4738 0 7800 -2603.4738 -2603.4738 -4.0769783e-08 -1.1684519e-08 -1.9004532e-07 7.942049e-08 -2603.4738 0 7840 -2603.4738 -2603.4738 -1.9634126e-07 -3.9924813e-07 -1.3830292e-07 -5.1472739e-08 -2603.4738 0 Loop time of 0.409872 on 1 procs for 241 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.47376376 -2603.47376376 -2603.47376376 Force two-norm initial, final = 0.00087761 3.11264e-10 Force max component initial, final = 0.000764972 2.66721e-10 Final line search alpha, max atom move = 1 2.66721e-10 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34511 | 0.34511 | 0.34511 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013421 | 0.013421 | 0.013421 | 0.0 | 3.27 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.06 Other | | 0.05104 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -2603.4737 -2603.4737 0.31094456 -0.20620036 0.31747886 0.82155517 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -2603.4737 -2603.4737 0.31094456 -0.20620036 0.31747886 0.82155517 -2603.4737 0 7864 -2603.4737 -2603.4737 -0.00084179915 0.018208865 -0.0022829243 -0.018451338 -2603.4737 0 Loop time of 0.033314 on 1 procs for 24 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 = -2603.47371789 -2603.47371789 -2603.47371789 Force two-norm initial, final = 0.000631154 2.19791e-05 Force max component initial, final = 0.000548847 1.23266e-05 Final line search alpha, max atom move = 1 1.23266e-05 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02871 | 0.02871 | 0.02871 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001225 | 0.001225 | 0.001225 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.003356 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7864 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7864 -2603.4737 -2603.4737 0.12223159 -0.060105902 0.12173505 0.30506563 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7864 -2603.4737 -2603.4737 0.12223159 -0.060105902 0.12173505 0.30506563 -2603.4737 0 7900 -2603.4737 -2603.4737 0.0021248373 0.0039264959 -0.0013561308 0.0038041466 -2603.4737 0 8000 -2603.4737 -2603.4737 -6.1281159e-05 -4.8701788e-05 -7.9527225e-05 -5.5614463e-05 -2603.4737 0 8016 -2603.4737 -2603.4737 1.6026756e-06 1.2191719e-07 2.1244225e-06 2.561687e-06 -2603.4737 0 Loop time of 0.333795 on 1 procs for 152 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 = -2603.47369627 -2603.47369627 -2603.47369627 Force two-norm initial, final = 0.000233601 1.20437e-08 Force max component initial, final = 0.000203802 3.27167e-09 Final line search alpha, max atom move = 1 3.27167e-09 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29056 | 0.29056 | 0.29056 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084498 | 0.0084498 | 0.0084498 | 0.0 | 2.53 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.05 Other | | 0.03456 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8016 -2603.4737 -2603.4737 -0.0647963 0.049570013 -0.069440293 -0.17451862 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8016 -2603.4737 -2603.4737 -0.0647963 0.049570013 -0.069440293 -0.17451862 -2603.4737 0 8100 -2603.4737 -2603.4737 -1.1130618e-05 -0.00020775265 0.00011801276 5.6348033e-05 -2603.4737 0 8200 -2603.4737 -2603.4737 -1.616748e-07 6.684644e-07 -5.8719437e-08 -1.0947693e-06 -2603.4737 0 8253 -2603.4737 -2603.4737 -3.569361e-07 -5.3802654e-07 -5.4864284e-07 1.586107e-08 -2603.4737 0 Loop time of 0.376885 on 1 procs for 237 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 = -2603.47369888 -2603.47369888 -2603.47369888 Force two-norm initial, final = 0.000145156 5.42179e-10 Force max component initial, final = 0.000116589 3.66525e-10 Final line search alpha, max atom move = 1 3.66525e-10 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32683 | 0.32683 | 0.32683 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012832 | 0.012832 | 0.012832 | 0.0 | 3.40 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.07 Other | | 0.03692 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8253 -2603.4737 -2603.4737 0.05588255 -0.040771117 0.058903262 0.14951551 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8253 -2603.4737 -2603.4737 0.05588255 -0.040771117 0.058903262 0.14951551 -2603.4737 0 8300 -2603.4737 -2603.4737 5.7807968e-05 0.00052225085 -0.00039765754 4.8830599e-05 -2603.4737 0 8398 -2603.4737 -2603.4737 -2.032854e-07 -2.4639129e-07 -1.9400086e-07 -1.6946406e-07 -2603.4737 0 Loop time of 0.24806 on 1 procs for 145 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 = -2603.47369454 -2603.47369454 -2603.47369454 Force two-norm initial, final = 0.000119919 3.94211e-10 Force max component initial, final = 9.9885e-05 1.64604e-10 Final line search alpha, max atom move = 1 1.64604e-10 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21665 | 0.21665 | 0.21665 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078661 | 0.0078661 | 0.0078661 | 0.0 | 3.17 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.06 Other | | 0.02338 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8398 -2603.4737 -2603.4737 0.0089148796 -0.0087996439 0.0105385 0.025005783 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8398 -2603.4737 -2603.4737 0.0089148796 -0.0087996439 0.0105385 0.025005783 -2603.4737 0 8400 -2603.4737 -2603.4737 0.033622273 0.089309334 0.026544719 -0.014987234 -2603.4737 0 8500 -2603.4737 -2603.4737 9.0058821e-08 2.4051348e-07 -1.4889483e-06 1.5186113e-06 -2603.4737 0 8581 -2603.4737 -2603.4737 1.3952165e-08 2.5291484e-08 -7.0382801e-08 8.694781e-08 -2603.4737 0 Loop time of 0.407035 on 1 procs for 183 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 = -2603.47369627 -2603.47369627 -2603.47369627 Force two-norm initial, final = 2.82827e-05 8.10839e-11 Force max component initial, final = 1.67053e-05 5.80862e-11 Final line search alpha, max atom move = 1 5.80862e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35831 | 0.35831 | 0.35831 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 4.58 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.05 Other | | 0.02984 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8581 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8581 -2603.4737 -2603.4737 0.0014134525 0.00040332628 0.00077621907 0.0030608122 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8581 -2603.4737 -2603.4737 0.0014134525 0.00040332628 0.00077621907 0.0030608122 -2603.4737 0 8600 -2603.4737 -2603.4737 5.9175875e-06 0.00046868456 0.00018627378 -0.00063720558 -2603.4737 0 8670 -2603.4737 -2603.4737 2.4880033e-07 -1.8549689e-06 1.2188517e-07 2.4794847e-06 -2603.4737 0 Loop time of 0.127792 on 1 procs for 89 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 = -2603.47369465 -2603.47369465 -2603.47369465 Force two-norm initial, final = 8.77393e-06 2.09006e-09 Force max component initial, final = 3.11431e-06 1.65644e-09 Final line search alpha, max atom move = 1 1.65644e-09 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10936 | 0.10936 | 0.10936 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047526 | 0.0047526 | 0.0047526 | 0.0 | 3.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.06 Other | | 0.01357 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8670 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8670 -2603.4737 -2603.4737 -0.010328267 0.0083942316 -0.011314859 -0.028064174 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8670 -2603.4737 -2603.4737 -0.010328267 0.0083942316 -0.011314859 -0.028064174 -2603.4737 0 8700 -2603.4737 -2603.4737 5.4940727e-06 4.2243311e-05 6.9257371e-05 -9.5018464e-05 -2603.4737 0 8800 -2603.4737 -2603.4737 -3.6398553e-08 6.5290505e-07 2.4161689e-07 -1.0037176e-06 -2603.4737 0 8830 -2603.4737 -2603.4737 6.3552607e-07 9.8349655e-07 5.1881853e-07 4.0426313e-07 -2603.4737 0 Loop time of 0.371403 on 1 procs for 160 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 = -2603.47369454 -2603.47369454 -2603.47369454 Force two-norm initial, final = 2.47632e-05 8.30052e-10 Force max component initial, final = 1.87485e-05 6.57033e-10 Final line search alpha, max atom move = 1 6.57033e-10 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019658 | 0.019658 | 0.019658 | 0.0 | 5.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Other | | 0.02904 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -2603.4737 -2603.4737 -0.022069827 0.016389859 -0.023405728 -0.059193611 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -2603.4737 -2603.4737 -0.022069827 0.016389859 -0.023405728 -0.059193611 -2603.4737 0 8881 -2603.4737 -2603.4737 5.8645037e-05 3.8391934e-05 6.3293861e-05 7.4249316e-05 -2603.4737 0 Loop time of 0.160403 on 1 procs for 51 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 = -2603.47369595 -2603.47369595 -2603.47369595 Force two-norm initial, final = 4.80715e-05 1.1372e-07 Force max component initial, final = 3.95448e-05 4.96029e-08 Final line search alpha, max atom move = 1 4.96029e-08 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13885 | 0.13885 | 0.13885 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031419 | 0.0031419 | 0.0031419 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.04 Other | | 0.01835 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8881 -2603.4737 -2603.4737 0.012561623 -0.0091551488 0.013277832 0.033562187 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8881 -2603.4737 -2603.4737 0.012561623 -0.0091551488 0.013277832 0.033562187 -2603.4737 0 8900 -2603.4737 -2603.4737 -0.0002661616 0.0044339252 -0.0058072896 0.00057487952 -2603.4737 0 9000 -2603.4737 -2603.4737 1.5835848e-10 1.2147185e-07 1.9356347e-08 -1.4035312e-07 -2603.4737 0 9030 -2603.4737 -2603.4737 -3.9766937e-07 -9.1198301e-07 -3.2491542e-07 4.3890322e-08 -2603.4737 0 Loop time of 0.334345 on 1 procs for 149 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 = -2603.47369506 -2603.47369506 -2603.47369506 Force two-norm initial, final = 2.70533e-05 6.63239e-10 Force max component initial, final = 2.24215e-05 6.09258e-10 Final line search alpha, max atom move = 1 6.09258e-10 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29454 | 0.29454 | 0.29454 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095918 | 0.0095918 | 0.0095918 | 0.0 | 2.87 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.06 Other | | 0.02996 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9030 -2603.4737 -2603.4737 0.0095670944 -0.0071962543 0.010191395 0.025706143 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9030 -2603.4737 -2603.4737 0.0095670944 -0.0071962543 0.010191395 0.025706143 -2603.4737 0 9068 -2603.4737 -2603.4737 -0.0023067296 -0.0025854173 -0.0023728308 -0.0019619408 -2603.4737 0 Loop time of 0.149204 on 1 procs for 38 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.47369454 -2603.47369454 -2603.47369454 Force two-norm initial, final = 2.1081e-05 2.69238e-06 Force max component initial, final = 1.71732e-05 1.72721e-06 Final line search alpha, max atom move = 1 1.72721e-06 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13965 | 0.13965 | 0.13965 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024116 | 0.0024116 | 0.0024116 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Other | | 0.007098 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9068 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9068 -2603.4737 -2603.4737 0.0043252746 -0.007782561 0.0047960705 0.015962314 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9068 -2603.4737 -2603.4737 0.0043252746 -0.007782561 0.0047960705 0.015962314 -2603.4737 0 9100 -2603.4737 -2603.4737 0.00032803877 0.00033209794 0.00029147358 0.00036054478 -2603.4737 0 9200 -2603.4737 -2603.4737 2.0878019e-06 3.9748535e-06 -4.8552329e-07 2.7740755e-06 -2603.4737 0 9218 -2603.4737 -2603.4737 2.1748416e-07 2.9387559e-07 2.0559164e-07 1.5298527e-07 -2603.4737 0 Loop time of 0.530156 on 1 procs for 150 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 = -2603.47369441 -2603.47369441 -2603.47369441 Force two-norm initial, final = 1.43143e-05 3.81734e-10 Force max component initial, final = 1.06638e-05 1.96326e-10 Final line search alpha, max atom move = 1 1.96326e-10 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47416 | 0.47416 | 0.47416 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096579 | 0.0096579 | 0.0096579 | 0.0 | 1.82 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Other | | 0.04611 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9218 -2603.4737 -2603.4737 0.0036967321 -0.003198653 0.0041462868 0.010142563 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9218 -2603.4737 -2603.4737 0.0036967321 -0.003198653 0.0041462868 0.010142563 -2603.4737 0 9300 -2603.4737 -2603.4737 -5.2073776e-06 -7.774833e-06 -6.4102065e-06 -1.4370933e-06 -2603.4737 0 9309 -2603.4737 -2603.4737 2.1474066e-06 1.8784593e-06 -2.761923e-07 4.8399528e-06 -2603.4737 0 Loop time of 0.247609 on 1 procs for 91 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 = -2603.47369465 -2603.47369465 -2603.47369465 Force two-norm initial, final = 9.62226e-06 3.50216e-09 Force max component initial, final = 6.77582e-06 3.23337e-09 Final line search alpha, max atom move = 1 3.23337e-09 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21327 | 0.21327 | 0.21327 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054564 | 0.0054564 | 0.0054564 | 0.0 | 2.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.05 Other | | 0.02874 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9309 -2603.4737 -2603.4737 -0.0014791735 0.0013515758 -0.0016954643 -0.0040936319 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9309 -2603.4737 -2603.4737 -0.0014791735 0.0013515758 -0.0016954643 -0.0040936319 -2603.4737 0 9358 -2603.4737 -2603.4737 -4.0097924e-06 -4.4720803e-05 -4.8399527e-05 8.1090953e-05 -2603.4737 0 Loop time of 0.0729241 on 1 procs for 49 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 = -2603.47369448 -2603.47369448 -2603.47369448 Force two-norm initial, final = 4.15215e-06 7.09366e-08 Force max component initial, final = 2.73478e-06 5.41735e-08 Final line search alpha, max atom move = 1 5.41735e-08 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062474 | 0.062474 | 0.062474 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026953 | 0.0026953 | 0.0026953 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.007697 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9358 -2603.4737 -2603.4737 -0.0022192022 0.0018045281 -0.0024992922 -0.0059628425 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9358 -2603.4737 -2603.4737 -0.0022192022 0.0018045281 -0.0024992922 -0.0059628425 -2603.4737 0 9400 -2603.4737 -2603.4737 -1.1728785e-06 -4.0285904e-06 1.0691233e-06 -5.5916858e-07 -2603.4737 0 9449 -2603.4737 -2603.4737 4.4392142e-09 -7.9594762e-09 3.0906467e-07 -2.8778755e-07 -2603.4737 0 Loop time of 0.164833 on 1 procs for 91 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 = -2603.47369441 -2603.47369441 -2603.47369441 Force two-norm initial, final = 5.45609e-06 3.90824e-10 Force max component initial, final = 3.98352e-06 2.06473e-10 Final line search alpha, max atom move = 1 2.06473e-10 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13986 | 0.13986 | 0.13986 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060403 | 0.0060403 | 0.0060403 | 0.0 | 3.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.07 Other | | 0.0188 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9449 -2603.4737 -2603.4737 -0.0029490602 0.002348789 -0.0032062863 -0.0079896834 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9449 -2603.4737 -2603.4737 -0.0029490602 0.002348789 -0.0032062863 -0.0079896834 -2603.4737 0 9500 -2603.4737 -2603.4737 -6.4803357e-07 6.0775747e-07 -2.4057832e-06 -1.4607492e-07 -2603.4737 0 9531 -2603.4737 -2603.4737 -1.1880387e-05 -1.7139002e-05 -5.0257851e-06 -1.3476374e-05 -2603.4737 0 Loop time of 0.135584 on 1 procs for 82 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 = -2603.47369443 -2603.47369443 -2603.47369443 Force two-norm initial, final = 6.90111e-06 1.5222e-08 Force max component initial, final = 5.33757e-06 1.14498e-08 Final line search alpha, max atom move = 1 1.14498e-08 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11532 | 0.11532 | 0.11532 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050607 | 0.0050607 | 0.0050607 | 0.0 | 3.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.08 Other | | 0.01507 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9531 -2603.4737 -2603.4737 0.0015543866 -0.0012539813 0.0016927365 0.0042244046 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9531 -2603.4737 -2603.4737 0.0015543866 -0.0012539813 0.0016927365 0.0042244046 -2603.4737 0 9600 -2603.4737 -2603.4737 -1.5184649e-06 -2.2644385e-05 -4.1575241e-06 2.2246514e-05 -2603.4737 0 9642 -2603.4737 -2603.4737 -9.054639e-08 -5.0113766e-07 -7.6461484e-08 3.0595997e-07 -2603.4737 0 Loop time of 0.192259 on 1 procs for 111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2603.4736944 -2603.4736944 -2603.4736944 Force two-norm initial, final = 3.62429e-06 5.88242e-10 Force max component initial, final = 2.82215e-06 3.34789e-10 Final line search alpha, max atom move = 1 3.34789e-10 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.163 | 0.163 | 0.163 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070963 | 0.0070963 | 0.0070963 | 0.0 | 3.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.07 Other | | 0.022 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9642 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.463 | 3.463 | 3.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9642 -2603.4737 -2603.4737 0.0013827082 -0.0011124565 0.0015087597 0.0037518213 -2603.4737 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9642 -2603.4737 -2603.4737 0.0013827082 -0.0011124565 0.0015087597 0.0037518213 -2603.4737 0 9700 -2603.4737 -2603.4737 3.0325756e-05 2.5321637e-05 2.9266739e-05 3.6388893e-05 -2603.4737 0 9744 -2603.4737 -2603.4737 1.1215312e-07 4.8026121e-08 3.7464903e-08 2.5096834e-07 -2603.4737 0 Loop time of 0.362608 on 1 procs for 102 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 = -2603.47369441 -2603.47369441 -2603.47369441 Force two-norm initial, final = 3.27266e-06 3.09791e-10 Force max component initial, final = 2.50643e-06 1.67661e-10 Final line search alpha, max atom move = 1 1.67661e-10 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3061 | 0.3061 | 0.3061 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 5.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.04 Other | | 0.03711 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:27 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 ***********************************************************